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{
"id": "mp-16803",
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"structure_string": "Ca2 Co6 P8 O28\n1.0\n7.721158 0.000000 0.000000\n0.000000 7.453918 0.000000\n0.000000 3.544869 8.846101\nCa Co P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.127024 0.814483 0.525010 Co\n0.627024 0.185517 0.974990 Co\n0.872976 0.185517 0.474990 Co\n0.372976 0.814483 0.025010 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.934768 0.401917 0.703513 P\n0.434768 0.598083 0.796487 P\n0.065232 0.598083 0.296487 P\n0.565232 0.401917 0.203513 P\n0.203619 0.119582 0.691038 P\n0.703619 0.880418 0.808962 P\n0.796381 0.880418 0.308962 P\n0.296381 0.119582 0.191038 P\n0.376549 0.169920 0.607070 O\n0.876549 0.830080 0.892930 O\n0.623451 0.830080 0.392930 O\n0.123451 0.169920 0.107070 O\n0.382167 0.724430 0.631196 O\n0.882167 0.275570 0.868804 O\n0.617833 0.275570 0.368804 O\n0.117833 0.724430 0.131196 O\n0.808108 0.379519 0.588147 O\n0.308108 0.620481 0.911853 O\n0.191892 0.620481 0.411853 O\n0.691892 0.379519 0.088147 O\n0.122397 0.324630 0.675452 O\n0.622397 0.675370 0.824548 O\n0.877603 0.675370 0.324548 O\n0.377603 0.324630 0.175452 O\n0.523326 0.605606 0.195361 O\n0.023326 0.394394 0.304639 O\n0.476674 0.394394 0.804639 O\n0.976674 0.605606 0.695361 O\n0.787863 0.991754 0.137128 O\n0.287863 0.008246 0.362872 O\n0.212137 0.008246 0.862872 O\n0.712137 0.991754 0.637128 O\n0.421910 0.028585 0.112107 O\n0.921910 0.971415 0.387893 O\n0.578090 0.971415 0.887893 O\n0.078090 0.028585 0.612107 O\n",
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"formula_full": "Ca2 Co6 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-1201468",
"created_at": "2022-09-04T14:44:03.825016Z",
"structure_string": "K2 P2 H24 Pt2 C4 N4 Cl4 O8\n1.0\n7.740287 0.012417 2.913033\n0.400546 8.839945 0.736709\n-0.042525 -0.118585 8.954006\nK P H Pt C N Cl O\n2 2 24 2 4 4 4 8\ndirect\n0.423466 0.217712 0.580196 K\n0.576534 0.782288 0.419804 K\n0.182095 0.782327 0.268022 P\n0.817905 0.217673 0.731978 P\n0.206040 0.544824 0.406755 H\n0.793960 0.455176 0.593245 H\n0.381391 0.562867 0.222807 H\n0.618609 0.437133 0.777193 H\n0.402498 0.803996 0.006237 H\n0.597502 0.196004 0.993763 H\n0.239541 0.953797 0.038642 H\n0.760459 0.046203 0.961358 H\n0.023347 0.501336 0.248966 H\n0.976653 0.498664 0.751034 H\n0.185245 0.372876 0.225379 H\n0.814755 0.627124 0.774621 H\n0.138649 0.025794 0.680400 H\n0.861351 0.974206 0.319600 H\n0.043067 0.766013 0.017421 H\n0.956933 0.233987 0.982579 H\n0.206957 0.794852 0.850471 H\n0.793043 0.205148 0.149529 H\n0.143208 0.195936 0.472324 H\n0.856792 0.804064 0.527676 H\n0.258398 0.091404 0.338466 H\n0.741602 0.908596 0.661534 H\n0.227834 0.901259 0.560717 H\n0.772166 0.098741 0.439283 H\n0.221584 0.516243 0.955868 Pt\n0.778416 0.483757 0.044132 Pt\n0.240577 0.580114 0.279508 C\n0.759423 0.419886 0.720492 C\n0.262569 0.830742 0.053808 C\n0.737431 0.169258 0.946192 C\n0.155957 0.485478 0.200618 N\n0.844043 0.514522 0.799382 N\n0.175382 0.748723 0.966242 N\n0.824618 0.251277 0.033758 N\n0.267343 0.254124 0.947707 Cl\n0.732657 0.745876 0.052293 Cl\n0.294172 0.549221 0.679472 Cl\n0.705828 0.450779 0.320528 Cl\n0.280105 0.866158 0.348982 O\n0.719895 0.133842 0.651018 O\n0.985096 0.803606 0.326552 O\n0.014904 0.196394 0.673448 O\n0.240317 0.197610 0.368521 O\n0.759683 0.802390 0.631479 O\n0.229717 0.942632 0.660042 O\n0.770283 0.057368 0.339958 O\n",
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],
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"formula_full": "K2 P2 H24 Pt2 C4 N4 Cl4 O8",
"formula_reduced": "KPH12PtC2N2(ClO2)2",
"formula_anonymous": "ABCD2E2F2G4H12",
"energy": -271.31046355,
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"updated_at": "2021-11-28T01:36:26.666000Z",
"spacegroup": 2
},
{
"id": "mp-1104872",
"created_at": "2022-09-04T14:44:03.858146Z",
"structure_string": "Cs3 As2 Cl9\n1.0\n3.783767 -6.553676 0.000000\n3.783767 6.553676 0.000000\n0.000000 0.000000 9.138533\nCs As Cl\n3 2 9\ndirect\n0.000000 0.000000 0.000000 Cs\n0.666667 0.333333 0.679998 Cs\n0.333333 0.666667 0.320002 Cs\n0.666667 0.333333 0.182881 As\n0.333333 0.666667 0.817119 As\n0.484252 0.000000 0.000000 Cl\n0.515748 0.515748 0.000000 Cl\n0.000000 0.484252 0.000000 Cl\n0.173208 0.805241 0.675785 Cl\n0.632033 0.826792 0.675785 Cl\n0.194759 0.367967 0.675785 Cl\n0.826792 0.632033 0.324215 Cl\n0.805241 0.173208 0.324215 Cl\n0.367967 0.194759 0.324215 Cl\n",
"nsites": 14,
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"elements": [
"Cs",
"As",
"Cl"
],
"chemical_system": "As-Cl-Cs",
"density": 3.1788578423826417,
"density_atomic": 0.030889594230663255,
"volume": 453.2270607200979,
"volume_molar": 19.495693970696404,
"formula_full": "Cs3 As2 Cl9",
"formula_reduced": "Cs3As2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -52.52421669,
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"updated_at": "2021-11-28T01:36:34.701000Z",
"spacegroup": 150
},
{
"id": "mp-1099091",
"created_at": "2022-09-04T14:44:03.875886Z",
"structure_string": "Ce1 Mg14 Cu1\n1.0\n3.231613 -5.597318 0.000000\n3.231613 5.597318 0.000000\n0.000000 0.000000 10.069032\nCe Mg Cu\n1 14 1\ndirect\n0.000000 0.000000 0.500000 Ce\n0.997225 0.498612 0.000000 Mg\n0.013374 0.506687 0.500000 Mg\n0.501388 0.002775 0.000000 Mg\n0.493313 0.986626 0.500000 Mg\n0.501388 0.498612 0.000000 Mg\n0.493313 0.506687 0.500000 Mg\n0.163810 0.836190 0.237454 Mg\n0.163810 0.836190 0.762546 Mg\n0.163810 0.327619 0.237454 Mg\n0.163810 0.327619 0.762546 Mg\n0.672381 0.836190 0.237454 Mg\n0.672381 0.836190 0.762546 Mg\n0.666667 0.333333 0.257332 Mg\n0.666667 0.333333 0.742668 Mg\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 16,
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"elements": [
"Ce",
"Mg",
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],
"chemical_system": "Ce-Cu-Mg",
"density": 2.479571651808116,
"density_atomic": 0.043924106739385,
"volume": 364.26466438880215,
"volume_molar": 13.710331767772038,
"formula_full": "Ce1 Mg14 Cu1",
"formula_reduced": "CeMg14Cu",
"formula_anonymous": "ABC14",
"energy": -30.10989453,
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},
{
"id": "mp-1097291",
"created_at": "2022-09-04T14:44:03.888026Z",
"structure_string": "Y2 Ga1 Hg1\n1.0\n-5.931153 6.156468 8.705019\n5.931153 -6.156468 8.705019\n5.931153 6.156468 -8.705019\nY Ga Hg\n2 1 1\ndirect\n0.000000 0.230030 0.230030 Y\n0.000000 0.769970 0.769970 Y\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.5852582055088911,
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"volume": 1271.4534611460485,
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"formula_full": "Y2 Ga1 Hg1",
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"spacegroup": 71
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{
"id": "mp-759915",
"created_at": "2022-09-04T14:44:03.947324Z",
"structure_string": "Li4 Bi2 P6 O20\n1.0\n9.003535 0.000000 0.000000\n0.000000 5.109370 0.000000\n0.000000 1.501833 10.154817\nLi Bi P O\n4 2 6 20\ndirect\n0.076763 0.175700 0.422580 Li\n0.423237 0.175700 0.422580 Li\n0.576763 0.824300 0.577420 Li\n0.923237 0.824300 0.577420 Li\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.250000 0.321209 0.786543 P\n0.750000 0.361044 0.499318 P\n0.750000 0.516836 0.943859 P\n0.250000 0.483164 0.056141 P\n0.250000 0.638956 0.500682 P\n0.750000 0.678791 0.213457 P\n0.108466 0.156950 0.800666 O\n0.391534 0.156950 0.800666 O\n0.750000 0.219125 0.925271 O\n0.607653 0.201121 0.518559 O\n0.892347 0.201121 0.518559 O\n0.250000 0.387629 0.436601 O\n0.106490 0.341959 0.104655 O\n0.393510 0.341959 0.104655 O\n0.250000 0.517376 0.895947 O\n0.750000 0.466593 0.336832 O\n0.250000 0.533407 0.663168 O\n0.750000 0.482624 0.104053 O\n0.893510 0.658041 0.895345 O\n0.606490 0.658041 0.895345 O\n0.750000 0.612371 0.563399 O\n0.107653 0.798879 0.481441 O\n0.392347 0.798879 0.481441 O\n0.250000 0.780875 0.074729 O\n0.608466 0.843050 0.199334 O\n0.891534 0.843050 0.199334 O\n",
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],
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"formula_full": "Li4 Bi2 P6 O20",
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"spacegroup": 11
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{
"id": "mp-1522235",
"created_at": "2022-09-04T14:44:04.016484Z",
"structure_string": "Pr1 Eu1 Hf1 Mn1 O6\n1.0\n-0.000000 -4.049669 -4.049669\n4.049669 -0.000000 -4.049669\n4.049669 -4.049669 0.000000\nPr Eu Hf Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Mn\n0.748600 0.251400 0.251400 O\n0.251400 0.748600 0.748600 O\n0.748600 0.251400 0.748600 O\n0.251400 0.748600 0.251400 O\n0.748600 0.748600 0.251400 O\n0.251400 0.251400 0.748600 O\n",
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"volume": 132.82767729725973,
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"formula_full": "Pr1 Eu1 Hf1 Mn1 O6",
"formula_reduced": "PrEuHfMnO6",
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"energy": -95.83938408,
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{
"id": "mp-1172875",
"created_at": "2022-09-04T14:44:03.817923Z",
"structure_string": "Mn32 O48\n1.0\n9.580269 0.000000 0.000000\n0.000000 9.608742 0.000000\n0.000000 0.000000 9.658434\nMn O\n32 48\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.509136 0.758839 0.285941 Mn\n0.490864 0.258839 0.214059 Mn\n0.990864 0.241161 0.785941 Mn\n0.009136 0.741161 0.714059 Mn\n0.490864 0.241161 0.714059 Mn\n0.509136 0.741161 0.785941 Mn\n0.009136 0.758839 0.214059 Mn\n0.990864 0.258839 0.285941 Mn\n0.256414 0.787943 0.999876 Mn\n0.743586 0.287943 0.500124 Mn\n0.243586 0.212057 0.499876 Mn\n0.756414 0.712057 0.000124 Mn\n0.743586 0.212057 0.000124 Mn\n0.256414 0.712057 0.499876 Mn\n0.756414 0.787943 0.500124 Mn\n0.243586 0.287943 0.999876 Mn\n0.215751 0.511796 0.246639 Mn\n0.784249 0.011796 0.253361 Mn\n0.284249 0.488204 0.746639 Mn\n0.715751 0.988204 0.753361 Mn\n0.784249 0.488204 0.753361 Mn\n0.215751 0.988204 0.746639 Mn\n0.715751 0.511796 0.253361 Mn\n0.284249 0.011796 0.246639 Mn\n0.148653 0.923250 0.125336 O\n0.851347 0.423250 0.374664 O\n0.351347 0.076750 0.625336 O\n0.648653 0.576750 0.874664 O\n0.851347 0.076750 0.874664 O\n0.148653 0.576750 0.625336 O\n0.648653 0.923250 0.374664 O\n0.351347 0.423250 0.125336 O\n0.093362 0.639767 0.352725 O\n0.906638 0.139767 0.147275 O\n0.406638 0.360233 0.852725 O\n0.593362 0.860233 0.647275 O\n0.906638 0.360233 0.647275 O\n0.093362 0.860233 0.852725 O\n0.593362 0.639767 0.147275 O\n0.406638 0.139767 0.352725 O\n0.377278 0.857900 0.416654 O\n0.622722 0.357900 0.083346 O\n0.122722 0.142100 0.916654 O\n0.877278 0.642100 0.583346 O\n0.622722 0.142100 0.583346 O\n0.377278 0.642100 0.916654 O\n0.877278 0.857900 0.083346 O\n0.122722 0.357900 0.416654 O\n0.361212 0.585850 0.372296 O\n0.638788 0.085850 0.127704 O\n0.138788 0.414150 0.872296 O\n0.861212 0.914150 0.627704 O\n0.638788 0.414150 0.627704 O\n0.361212 0.914150 0.872296 O\n0.861212 0.585850 0.127704 O\n0.138788 0.085850 0.372296 O\n0.419630 0.878812 0.146192 O\n0.580370 0.378812 0.353808 O\n0.080370 0.121188 0.646192 O\n0.919630 0.621188 0.853808 O\n0.580370 0.121188 0.853808 O\n0.419630 0.621188 0.646192 O\n0.919630 0.878812 0.353808 O\n0.080370 0.378812 0.146192 O\n0.138498 0.653634 0.088196 O\n0.861502 0.153634 0.411804 O\n0.361502 0.346366 0.588196 O\n0.638498 0.846366 0.911804 O\n0.861502 0.346366 0.911804 O\n0.138498 0.846366 0.588196 O\n0.638498 0.653634 0.411804 O\n0.361502 0.153634 0.088196 O\n",
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"formula_full": "Mn32 O48",
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{
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"structure_string": "Eu2 Mg1 Tl1\n1.0\n0.000000 3.993773 3.993773\n3.993773 0.000000 3.993773\n3.993773 3.993773 0.000000\nEu Mg Tl\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
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],
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{
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"structure_string": "Ca4 Mn16 O32\n1.0\n6.143383 0.000000 0.000000\n0.000000 9.613919 0.000000\n0.000000 9.532842 10.335201\nCa Mn O\n4 16 32\ndirect\n0.866729 0.113754 0.142108 Ca\n0.366729 0.886246 0.357892 Ca\n0.633271 0.113754 0.642108 Ca\n0.133271 0.886246 0.857892 Ca\n0.883330 0.184139 0.901463 Mn\n0.377330 0.184861 0.911838 Mn\n0.869036 0.479970 0.102052 Mn\n0.370042 0.466189 0.107885 Mn\n0.369036 0.520030 0.397948 Mn\n0.870042 0.533811 0.392115 Mn\n0.383330 0.815861 0.598537 Mn\n0.877330 0.815139 0.588162 Mn\n0.122670 0.184861 0.411838 Mn\n0.616670 0.184139 0.401463 Mn\n0.129958 0.466189 0.607885 Mn\n0.630964 0.479970 0.602052 Mn\n0.130964 0.520030 0.897948 Mn\n0.629958 0.533811 0.892115 Mn\n0.116670 0.815861 0.098537 Mn\n0.622670 0.815139 0.088162 Mn\n0.141788 0.724660 0.715541 O\n0.627941 0.736040 0.709213 O\n0.124078 0.395178 0.399869 O\n0.610384 0.385695 0.401533 O\n0.110384 0.614305 0.098467 O\n0.624078 0.604822 0.100131 O\n0.127941 0.263960 0.790787 O\n0.641788 0.275340 0.784459 O\n0.358212 0.724660 0.215541 O\n0.872059 0.736040 0.209213 O\n0.375922 0.395178 0.899869 O\n0.889616 0.385695 0.901533 O\n0.875922 0.604822 0.600131 O\n0.389616 0.614305 0.598467 O\n0.858212 0.275340 0.284459 O\n0.372059 0.263960 0.290787 O\n0.859957 0.067056 0.533836 O\n0.395820 0.062209 0.545286 O\n0.393949 0.345743 0.592917 O\n0.855413 0.355707 0.581985 O\n0.359957 0.932944 0.966164 O\n0.895820 0.937791 0.954714 O\n0.893949 0.654257 0.907083 O\n0.355413 0.644293 0.918015 O\n0.104180 0.062209 0.045286 O\n0.640043 0.067056 0.033836 O\n0.106051 0.345743 0.092917 O\n0.644587 0.355707 0.081985 O\n0.140043 0.932944 0.466164 O\n0.604180 0.937791 0.454714 O\n0.144587 0.644293 0.418015 O\n0.606051 0.654257 0.407083 O\n",
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"formula_full": "Ca4 Mn16 O32",
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},
{
"id": "mp-1173865",
"created_at": "2022-09-04T14:44:04.034029Z",
"structure_string": "Na42 Zn2 S20 Cl6 O80\n1.0\n13.436543 -0.248175 -5.010380\n-6.994029 12.159436 -5.140567\n-0.002963 -0.175556 15.007996\nNa Zn S Cl O\n42 2 20 6 80\ndirect\n0.237856 0.023086 0.035723 Na\n0.132274 0.604373 0.727888 Na\n0.075178 0.046932 0.847702 Na\n0.980595 0.488565 0.229374 Na\n0.048501 0.761712 0.046945 Na\n0.251208 0.781319 0.283304 Na\n0.371882 0.619943 0.511827 Na\n0.488905 0.751740 0.914546 Na\n0.252770 0.228830 0.764641 Na\n0.272989 0.487059 0.205569 Na\n0.251541 0.223579 0.353198 Na\n0.421537 0.410835 0.754441 Na\n0.231250 0.999003 0.472308 Na\n0.514273 0.763387 0.460181 Na\n0.711503 0.988248 0.772532 Na\n0.255845 0.470757 0.955775 Na\n0.535427 0.225239 0.776634 Na\n0.767490 0.694725 0.973065 Na\n0.493420 0.978393 0.795114 Na\n0.700599 0.723208 0.646915 Na\n0.682329 0.963864 0.445142 Na\n0.549661 0.235056 0.534359 Na\n0.533549 0.541707 0.277991 Na\n0.265948 0.855521 0.846032 Na\n0.504692 0.522253 0.652777 Na\n0.459109 0.975430 0.282139 Na\n0.475437 0.354346 0.049801 Na\n0.795000 0.816183 0.305382 Na\n0.741016 0.521010 0.548744 Na\n0.790777 0.274584 0.754948 Na\n0.780689 0.369871 0.385935 Na\n0.083627 0.146091 0.089392 Na\n0.557695 0.675441 0.084981 Na\n0.148430 0.482065 0.484026 Na\n0.963994 0.268791 0.004672 Na\n0.961778 0.534488 0.810248 Na\n0.001248 0.967906 0.224624 Na\n0.758118 0.220018 0.171387 Na\n0.917975 0.001917 0.618375 Na\n0.487510 0.151207 0.998019 Na\n0.848249 0.492735 0.009694 Na\n0.757754 0.993908 0.022544 Na\n0.013426 0.802496 0.494136 Zn\n0.979111 0.282476 0.554205 Zn\n0.001066 0.576947 0.503121 S\n0.242547 0.989159 0.729545 S\n0.997370 0.071904 0.488943 S\n0.247285 0.473201 0.731439 S\n0.005824 0.220513 0.239898 S\n0.065207 0.505967 0.022872 S\n0.529868 0.772250 0.742311 S\n0.483822 0.989194 0.062102 S\n0.435413 0.455661 0.421524 S\n0.465219 0.727771 0.225849 S\n0.246975 0.286432 0.015591 S\n0.271044 0.025294 0.269686 S\n0.923571 0.903913 0.931462 S\n0.527338 0.013949 0.576940 S\n0.721844 0.230476 0.958088 S\n0.748438 0.508111 0.779674 S\n0.779173 0.751052 0.491687 S\n0.582802 0.486799 0.978611 S\n0.762715 0.233023 0.489851 S\n0.989623 0.742084 0.263466 S\n0.113025 0.738865 0.878472 Cl\n0.224546 0.609606 0.349903 Cl\n0.386209 0.235210 0.598405 Cl\n0.719518 0.842666 0.100549 Cl\n0.615216 0.340369 0.209918 Cl\n0.905917 0.113407 0.787116 Cl\n0.042058 0.975928 0.953131 O\n0.162732 0.969380 0.771349 O\n0.171840 0.934982 0.602442 O\n0.116381 0.432425 0.664230 O\n0.118359 0.807881 0.335646 O\n0.126670 0.626566 0.585389 O\n0.312701 0.937785 0.756204 O\n0.012918 0.175415 0.484769 O\n0.431786 0.869233 0.976430 O\n0.071585 0.106456 0.607127 O\n0.301375 0.591098 0.820566 O\n0.206544 0.274948 0.903629 O\n0.068873 0.310250 0.358409 O\n0.261903 0.404922 0.781179 O\n0.241208 0.906572 0.206407 O\n0.024026 0.267771 0.170284 O\n0.095999 0.624574 0.071526 O\n0.996663 0.450911 0.063487 O\n0.291956 0.462702 0.655705 O\n0.028178 0.013048 0.413704 O\n0.410331 0.951824 0.474785 O\n0.403719 0.732037 0.686107 O\n0.052761 0.143020 0.230283 O\n0.597523 0.890919 0.837885 O\n0.170492 0.497090 0.054900 O\n0.321671 0.110400 0.779979 O\n0.553996 0.700614 0.783573 O\n0.480128 0.367136 0.894810 O\n0.566111 0.558352 0.932023 O\n0.423136 0.803130 0.265340 O\n0.156620 0.276386 0.044951 O\n0.591419 0.952470 0.561024 O\n0.364357 0.455696 0.476245 O\n0.205483 0.034502 0.327945 O\n0.566457 0.767832 0.657990 O\n0.368553 0.349369 0.313348 O\n0.461743 0.553666 0.405577 O\n0.450273 0.653859 0.272902 O\n0.237758 0.064851 0.192182 O\n0.354746 0.400643 0.101572 O\n0.402694 0.657637 0.101511 O\n0.661587 0.542619 0.774039 O\n0.595121 0.179780 0.920302 O\n0.592741 0.797843 0.270465 O\n0.274074 0.197188 0.011655 O\n0.547871 0.474248 0.502568 O\n0.733633 0.823047 0.534521 O\n0.398907 0.097210 0.353033 O\n0.518852 0.025940 0.676391 O\n0.849161 0.808197 0.814730 O\n0.598451 0.129037 0.602222 O\n0.696669 0.387048 0.741189 O\n0.764238 0.671039 0.529231 O\n0.849192 0.578106 0.899762 O\n0.742732 0.284702 0.894933 O\n0.722094 0.692653 0.368858 O\n0.580994 0.529078 0.084208 O\n0.794507 0.529036 0.709601 O\n0.750247 0.140198 0.933236 O\n0.872629 0.999379 0.451805 O\n0.390240 0.017439 0.024558 O\n0.704196 0.297601 0.491023 O\n0.908634 0.832617 0.545548 O\n0.523050 0.010705 0.175207 O\n0.681981 0.113459 0.435734 O\n0.690595 0.489089 0.997591 O\n0.861015 0.279750 0.608764 O\n0.990940 0.442950 0.896603 O\n0.942347 0.772846 0.340312 O\n0.581941 0.060838 0.057073 O\n0.874243 0.977835 0.952079 O\n0.930557 0.539411 0.550478 O\n0.830507 0.254301 0.432385 O\n0.981653 0.658835 0.478180 O\n0.962908 0.477299 0.396145 O\n0.937976 0.864271 0.011502 O\n0.947293 0.772788 0.179536 O\n0.795045 0.314168 0.081179 O\n0.944476 0.620907 0.207622 O\n0.878934 0.154841 0.195322 O\n",
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},
{
"id": "mp-673650",
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"structure_string": "Lu16 Se24\n1.0\n-4.288448 4.288448 12.849429\n4.288448 -4.288448 12.849429\n4.288448 4.288448 -12.849429\nLu Se\n16 24\ndirect\n0.172993 0.299740 0.392843 Lu\n0.581540 0.081540 0.500000 Lu\n0.375000 0.741198 0.866198 Lu\n0.168460 0.168460 0.000000 Lu\n0.843103 0.950260 0.373254 Lu\n0.577007 0.469849 0.626746 Lu\n0.875000 0.508802 0.133802 Lu\n0.049740 0.422993 0.892843 Lu\n0.831540 0.831540 0.000000 Lu\n0.491198 0.625000 0.366198 Lu\n0.258802 0.125000 0.633802 Lu\n0.530151 0.156897 0.107157 Lu\n0.918460 0.418460 0.500000 Lu\n0.700260 0.093103 0.873254 Lu\n0.906897 0.780151 0.607157 Lu\n0.219849 0.827007 0.126746 Lu\n0.537240 0.420494 0.748236 Se\n0.245872 0.000559 0.117026 Se\n0.883533 0.128846 0.882974 Se\n0.504128 0.121154 0.254687 Se\n0.866467 0.249441 0.745313 Se\n0.212760 0.460997 0.383254 Se\n0.672258 0.789003 0.251764 Se\n0.077742 0.829506 0.616746 Se\n0.188875 0.091382 0.743821 Se\n0.908618 0.652439 0.097493 Se\n0.554946 0.811125 0.902507 Se\n0.170494 0.787240 0.248236 Se\n0.539003 0.922258 0.751764 Se\n0.347561 0.445054 0.256179 Se\n0.878846 0.133533 0.382974 Se\n0.750559 0.495872 0.617026 Se\n0.871154 0.754128 0.754687 Se\n0.579506 0.327742 0.116746 Se\n0.210997 0.462760 0.883254 Se\n0.841382 0.438875 0.243821 Se\n0.195054 0.597561 0.756179 Se\n0.999441 0.116467 0.245313 Se\n0.561125 0.804946 0.402507 Se\n0.402439 0.158618 0.597493 Se\n",
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}
]
}