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{
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{
"id": "mp-1100947",
"created_at": "2022-09-04T14:44:04.017723Z",
"structure_string": "V2 Bi4 O11\n1.0\n5.466299 0.500695 -2.504386\n0.465696 5.945607 -0.205313\n0.415014 -0.249583 8.115979\nV Bi O\n2 4 11\ndirect\n0.510349 0.428540 0.998483 V\n0.946870 0.988420 0.997876 V\n0.110227 0.452835 0.339159 Bi\n0.257181 0.947083 0.652648 Bi\n0.601193 0.946400 0.342949 Bi\n0.769524 0.449090 0.656123 Bi\n0.990369 0.736477 0.507380 O\n0.985813 0.238121 0.485259 O\n0.243995 0.400793 0.999270 O\n0.175726 0.054207 0.194381 O\n0.473263 0.561592 0.800777 O\n0.479532 0.734222 0.487355 O\n0.498901 0.235163 0.511609 O\n0.656719 0.135149 0.996772 O\n0.672897 0.559331 0.196816 O\n0.978719 0.053016 0.800394 O\n0.924722 0.716461 0.999350 O\n",
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"elements": [
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],
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"density_atomic": 0.06342606923190408,
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"volume_molar": 9.494740621527889,
"formula_full": "V2 Bi4 O11",
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"formula_anonymous": "A2B4C11",
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"updated_at": "2021-11-28T01:36:19.629000Z",
"spacegroup": 8
},
{
"id": "mp-570930",
"created_at": "2022-09-04T14:44:04.018902Z",
"structure_string": "Bi2 Pb2 Se5\n1.0\n2.138916 -3.704711 0.000000\n2.138916 3.704711 0.000000\n0.000000 0.000000 16.874524\nBi Pb Se\n2 2 5\ndirect\n0.000000 0.000000 0.665822 Bi\n0.000000 0.000000 0.334178 Bi\n0.333333 0.666667 0.111027 Pb\n0.666667 0.333333 0.888973 Pb\n0.666667 0.333333 0.576676 Se\n0.333333 0.666667 0.778995 Se\n0.666667 0.333333 0.221005 Se\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.423324 Se\n",
"nsites": 9,
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"elements": [
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"Se"
],
"chemical_system": "Bi-Pb-Se",
"density": 7.6197545269998646,
"density_atomic": 0.033653707729816865,
"volume": 267.42967141258214,
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"formula_full": "Bi2 Pb2 Se5",
"formula_reduced": "Bi2Pb2Se5",
"formula_anonymous": "A2B2C5",
"energy": -39.16301723000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.086000Z",
"spacegroup": 164
},
{
"id": "mp-1196995",
"created_at": "2022-09-04T14:44:04.091399Z",
"structure_string": "Mn4 H16 S4 N8 O16\n1.0\n6.698796 0.000000 0.000000\n0.000000 7.997792 0.000000\n0.000000 0.000000 9.189764\nMn H S N O\n4 16 4 8 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.303767 0.376059 0.676457 H\n0.196233 0.123941 0.676457 H\n0.803767 0.623941 0.823543 H\n0.696233 0.876059 0.823543 H\n0.696233 0.623941 0.323543 H\n0.803767 0.876059 0.323543 H\n0.196233 0.376059 0.176457 H\n0.303767 0.123941 0.176457 H\n0.380876 0.366114 0.506916 H\n0.119124 0.133886 0.506916 H\n0.880876 0.633886 0.993084 H\n0.619124 0.866114 0.993084 H\n0.619124 0.633886 0.493084 H\n0.880876 0.866114 0.493084 H\n0.119124 0.366114 0.006916 H\n0.380876 0.133886 0.006916 H\n0.750000 0.250000 0.759672 S\n0.250000 0.750000 0.740328 S\n0.250000 0.750000 0.240328 S\n0.750000 0.250000 0.259672 S\n0.261418 0.341021 0.573237 N\n0.238582 0.158979 0.573237 N\n0.761418 0.658979 0.926763 N\n0.738582 0.841021 0.926763 N\n0.738582 0.658979 0.426763 N\n0.761418 0.841021 0.426763 N\n0.238582 0.341021 0.073237 N\n0.261418 0.158979 0.073237 N\n0.926700 0.208308 0.852018 O\n0.573300 0.291692 0.852018 O\n0.426700 0.791692 0.647982 O\n0.073300 0.708308 0.647982 O\n0.073300 0.791692 0.147982 O\n0.426700 0.708308 0.147982 O\n0.573300 0.208308 0.352018 O\n0.926700 0.291692 0.352018 O\n0.799593 0.398267 0.668351 O\n0.700407 0.101733 0.668351 O\n0.299594 0.601733 0.831649 O\n0.200406 0.898267 0.831649 O\n0.200406 0.601733 0.331649 O\n0.299594 0.898267 0.331649 O\n0.700407 0.398267 0.168351 O\n0.799593 0.101733 0.168351 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"H",
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],
"chemical_system": "H-Mn-N-O-S",
"density": 2.4694353060355714,
"density_atomic": 0.09749223380977731,
"volume": 492.3469093308043,
"volume_molar": 6.17704664737721,
"formula_full": "Mn4 H16 S4 N8 O16",
"formula_reduced": "MnH4S(NO2)2",
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"energy": -309.97576939000004,
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"band_gap": 3.58,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.537000Z",
"spacegroup": 56
},
{
"id": "mp-622213",
"created_at": "2022-09-04T14:44:04.033554Z",
"structure_string": "Ge16 S32\n1.0\n-5.637709 5.637709 9.598582\n5.637709 -5.637709 9.598582\n5.637709 5.637709 -9.598582\nGe S\n16 32\ndirect\n0.778409 0.311281 0.717539 Ge\n0.471591 0.689130 0.032872 Ge\n0.310870 0.343742 0.782461 Ge\n0.939130 0.221591 0.532872 Ge\n0.810870 0.028409 0.967128 Ge\n0.188719 0.721591 0.282461 Ge\n0.061281 0.843742 0.032872 Ge\n0.278409 0.560870 0.467128 Ge\n0.593742 0.060870 0.282461 Ge\n0.093742 0.811281 0.532872 Ge\n0.656258 0.438719 0.967128 Ge\n0.971591 0.938719 0.782461 Ge\n0.688719 0.406258 0.467128 Ge\n0.439130 0.906258 0.717539 Ge\n0.561281 0.528409 0.217539 Ge\n0.156258 0.189130 0.217539 Ge\n0.466018 0.265761 0.732836 S\n0.125000 0.667086 0.042086 S\n0.612239 0.112239 0.500000 S\n0.625000 0.082914 0.957914 S\n0.515761 0.216018 0.232836 S\n0.766818 0.967075 0.732836 S\n0.125000 0.167086 0.542086 S\n0.917086 0.875000 0.542086 S\n0.015761 0.782925 0.299742 S\n0.625000 0.582914 0.457914 S\n0.137761 0.137761 0.000000 S\n0.283982 0.984239 0.767164 S\n0.862239 0.862239 0.000000 S\n0.532925 0.733182 0.267164 S\n0.112239 0.612239 0.500000 S\n0.637761 0.637761 0.000000 S\n0.887761 0.387761 0.500000 S\n0.783982 0.016818 0.299742 S\n0.483182 0.716018 0.700258 S\n0.266818 0.533982 0.799742 S\n0.417086 0.875000 0.042086 S\n0.387761 0.887761 0.500000 S\n0.966018 0.233182 0.200258 S\n0.983182 0.282925 0.767164 S\n0.734239 0.467075 0.200258 S\n0.032925 0.765761 0.799742 S\n0.832914 0.375000 0.957914 S\n0.362239 0.362239 0.000000 S\n0.217075 0.516818 0.232836 S\n0.717075 0.484239 0.700258 S\n0.234239 0.033982 0.267164 S\n0.332914 0.375000 0.457914 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ge-S",
"density": 2.9777452860680897,
"density_atomic": 0.03933406726546514,
"volume": 1220.3162128149265,
"volume_molar": 15.310241677670007,
"formula_full": "Ge16 S32",
"formula_reduced": "GeS2",
"formula_anonymous": "AB2",
"energy": -237.46333186000004,
"energy_per_atom": -4.947152747083334,
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"energy_uncorrected": -221.36733186,
"band_gap": 2.1396,
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"updated_at": "2021-11-28T01:36:23.863000Z",
"spacegroup": 142
},
{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
"structure_string": "Ti8 Si28 H168 C56 Cl24 O8\n1.0\n12.465276 0.000000 -3.559562\n0.000000 17.613396 0.000000\n0.028402 0.000000 18.719800\nTi Si H C Cl O\n8 28 168 56 24 8\ndirect\n0.416222 0.898735 0.948486 Ti\n0.916222 0.601265 0.448486 Ti\n0.583778 0.101265 0.051514 Ti\n0.083778 0.398735 0.551514 Ti\n0.418582 0.988458 0.158488 Ti\n0.918582 0.511542 0.658488 Ti\n0.581418 0.011542 0.841512 Ti\n0.081418 0.488458 0.341512 Ti\n0.556970 0.256461 0.157936 Si\n0.056970 0.243539 0.657936 Si\n0.443030 0.743539 0.842064 Si\n0.943030 0.756461 0.342064 Si\n0.301098 0.149458 0.203750 Si\n0.801098 0.350542 0.703750 Si\n0.698902 0.850542 0.796250 Si\n0.198902 0.649458 0.296250 Si\n0.369377 0.258906 0.153589 Si\n0.869377 0.241094 0.653589 Si\n0.630623 0.741094 0.846411 Si\n0.130623 0.758906 0.346411 Si\n0.116630 0.125248 0.134912 Si\n0.616630 0.374752 0.634912 Si\n0.883370 0.874752 0.865088 Si\n0.383370 0.625248 0.365088 Si\n0.311410 0.156071 0.334435 Si\n0.811410 0.343929 0.834435 Si\n0.688590 0.843929 0.665565 Si\n0.188590 0.656071 0.165565 Si\n0.612251 0.363542 0.096426 Si\n0.112251 0.136458 0.596426 Si\n0.387749 0.636458 0.903574 Si\n0.887749 0.863542 0.403574 Si\n0.683922 0.232127 0.275889 Si\n0.183922 0.267873 0.775889 Si\n0.316078 0.767873 0.724111 Si\n0.816078 0.732127 0.224111 Si\n0.357764 0.397932 0.174624 H\n0.857764 0.102068 0.674624 H\n0.642236 0.602068 0.825376 H\n0.142236 0.897932 0.325376 H\n0.387652 0.348867 0.261196 H\n0.887652 0.151133 0.761196 H\n0.612348 0.651133 0.738804 H\n0.112348 0.848867 0.238804 H\n0.254787 0.348574 0.201421 H\n0.754787 0.151426 0.701421 H\n0.745213 0.651426 0.798579 H\n0.245213 0.848574 0.298579 H\n0.206673 0.267570 0.044927 H\n0.706673 0.232430 0.544927 H\n0.793327 0.732430 0.955073 H\n0.293327 0.767570 0.455073 H\n0.313733 0.223234 0.018014 H\n0.813733 0.276766 0.518014 H\n0.686267 0.776766 0.981986 H\n0.186267 0.723234 0.481986 H\n0.312835 0.323711 0.030385 H\n0.812835 0.176289 0.530385 H\n0.687165 0.676289 0.969615 H\n0.187165 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H\n0.598768 0.718691 0.626805 H\n0.098768 0.781309 0.126805 H\n0.498006 0.206370 0.392886 H\n0.998006 0.293630 0.892886 H\n0.501994 0.793630 0.607114 H\n0.001994 0.706370 0.107114 H\n0.439227 0.405937 0.008395 H\n0.939227 0.094063 0.508395 H\n0.560773 0.594063 0.991605 H\n0.060773 0.905937 0.491605 H\n0.496827 0.328966 0.970143 H\n0.996827 0.171034 0.470143 H\n0.503173 0.671034 0.029857 H\n0.003173 0.828966 0.529857 H\n0.550318 0.422250 0.971878 H\n0.050318 0.077750 0.471878 H\n0.449682 0.577750 0.028122 H\n0.949682 0.922250 0.528122 H\n0.641787 0.500608 0.123907 H\n0.141787 0.999392 0.623907 H\n0.358213 0.499392 0.876093 H\n0.858213 0.000608 0.376093 H\n0.687490 0.446742 0.206840 H\n0.187490 0.053258 0.706840 H\n0.312510 0.553258 0.793160 H\n0.812510 0.946742 0.293160 H\n0.547725 0.464076 0.168840 H\n0.047725 0.035924 0.668840 H\n0.452275 0.535924 0.831160 H\n0.952275 0.964076 0.331160 H\n0.771999 0.390821 0.052720 H\n0.271999 0.109179 0.552720 H\n0.228001 0.609179 0.947280 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"structure_string": "Mn8 Sn4 C40 Br8 O40\n1.0\n7.761680 0.000000 0.000000\n0.000000 15.462349 0.000000\n0.000000 5.985673 16.033726\nMn Sn C Br O\n8 4 40 8 40\ndirect\n0.852601 0.822577 0.361081 Mn\n0.354507 0.637829 0.112320 Mn\n0.647399 0.822577 0.861081 Mn\n0.854507 0.362171 0.387680 Mn\n0.352601 0.177423 0.138919 Mn\n0.145493 0.637829 0.612320 Mn\n0.147399 0.177423 0.638919 Mn\n0.645493 0.362171 0.887680 Mn\n0.639768 0.240737 0.047650 Sn\n0.360232 0.759263 0.952350 Sn\n0.139768 0.759263 0.452350 Sn\n0.860232 0.240737 0.547650 Sn\n0.685247 0.427812 0.421644 C\n0.486529 0.877862 0.776530 C\n0.142320 0.550895 0.717298 C\n0.633979 0.922677 0.899084 C\n0.357680 0.550895 0.217298 C\n0.331314 0.129256 0.708285 C\n0.019334 0.286540 0.364435 C\n0.476159 0.421520 0.927240 C\n0.681114 0.290566 0.364110 C\n0.814753 0.427812 0.921644 C\n0.857589 0.714593 0.336362 C\n0.366021 0.077323 0.100916 C\n0.866021 0.922677 0.399084 C\n0.480666 0.286540 0.864435 C\n0.642320 0.449105 0.782702 C\n0.519334 0.713460 0.135565 C\n0.318886 0.709434 0.635890 C\n0.513471 0.122138 0.223470 C\n0.720386 0.759814 0.454689 C\n0.181114 0.709434 0.135890 C\n0.279614 0.240186 0.545311 C\n0.818886 0.290566 0.864110 C\n0.023841 0.421520 0.427240 C\n0.831314 0.870744 0.791715 C\n0.779614 0.759814 0.954689 C\n0.642411 0.714593 0.836362 C\n0.168686 0.129256 0.208285 C\n0.986529 0.122138 0.723470 C\n0.976159 0.578480 0.572760 C\n0.142411 0.285407 0.663638 C\n0.314753 0.572188 0.578356 C\n0.668686 0.870744 0.291715 C\n0.357589 0.285407 0.163638 C\n0.857680 0.449105 0.282702 C\n0.185247 0.572188 0.078356 C\n0.980666 0.713460 0.635565 C\n0.523841 0.578480 0.072760 C\n0.013471 0.877862 0.276530 C\n0.133979 0.077323 0.600916 C\n0.220386 0.240186 0.045311 C\n0.824914 0.098290 0.060300 Br\n0.324914 0.901710 0.439700 Br\n0.176053 0.690634 0.861637 Br\n0.823947 0.309366 0.138363 Br\n0.323947 0.690634 0.361637 Br\n0.175086 0.901710 0.939700 Br\n0.676053 0.309366 0.638363 Br\n0.675086 0.098290 0.560300 Br\n0.129745 0.016909 0.576356 O\n0.610983 0.088241 0.276199 O\n0.357538 0.280988 0.486347 O\n0.140536 0.493456 0.782491 O\n0.121406 0.240330 0.349300 O\n0.356177 0.353137 0.177959 O\n0.556970 0.901707 0.245953 O\n0.142462 0.280988 0.986347 O\n0.943030 0.901707 0.745953 O\n0.857538 0.719012 0.013653 O\n0.918433 0.471740 0.938206 O\n0.925560 0.248266 0.847317 O\n0.870255 0.983091 0.423644 O\n0.629745 0.983091 0.923644 O\n0.418433 0.528260 0.561794 O\n0.640536 0.506544 0.717509 O\n0.143823 0.353137 0.677959 O\n0.621406 0.759670 0.150700 O\n0.574440 0.248266 0.347317 O\n0.859464 0.506544 0.217509 O\n0.871933 0.541425 0.547790 O\n0.628067 0.541425 0.047790 O\n0.889017 0.088241 0.776199 O\n0.642462 0.719012 0.513653 O\n0.856177 0.646863 0.322041 O\n0.359464 0.493456 0.282491 O\n0.378594 0.240330 0.849300 O\n0.878594 0.759670 0.650700 O\n0.425560 0.751734 0.652683 O\n0.443030 0.098293 0.754047 O\n0.581567 0.471740 0.438206 O\n0.056970 0.098293 0.254047 O\n0.074440 0.751734 0.152683 O\n0.110983 0.911759 0.223801 O\n0.389017 0.911759 0.723801 O\n0.370255 0.016909 0.076356 O\n0.128067 0.458575 0.452210 O\n0.371933 0.458575 0.952210 O\n0.643823 0.646863 0.822041 O\n0.081567 0.528260 0.061794 O\n",
"nsites": 100,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-C-Mn-O-Sn",
"density": 2.3074996711811555,
"density_atomic": 0.05196780064722998,
"volume": 1924.2684653680888,
"volume_molar": 11.588215558475815,
"formula_full": "Mn8 Sn4 C40 Br8 O40",
"formula_reduced": "Mn2SnC10(BrO5)2",
"formula_anonymous": "AB2C2D10E10",
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"formation_energy": null,
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"energy_uncorrected": -707.8107237,
"band_gap": 2.4829,
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"updated_at": "2021-11-28T01:36:32.865000Z",
"spacegroup": 14
},
{
"id": "mp-766727",
"created_at": "2022-09-04T14:44:04.696414Z",
"structure_string": "Li10 Fe22 O32\n1.0\n12.099181 0.000000 0.000000\n0.000000 6.092754 0.000000\n0.000000 6.095583 8.534584\nLi Fe O\n10 22 32\ndirect\n0.126664 0.011525 0.741365 Li\n0.626664 0.988475 0.758635 Li\n0.746023 0.508529 0.999343 Li\n0.500000 0.500000 0.000000 Li\n0.253977 0.491471 0.000657 Li\n0.873336 0.988475 0.258635 Li\n0.373336 0.011525 0.241365 Li\n0.000000 0.500000 0.500000 Li\n0.246023 0.491471 0.500657 Li\n0.753977 0.508529 0.499343 Li\n0.127883 0.506921 0.740332 Fe\n0.373801 0.495254 0.754452 Fe\n0.873801 0.504746 0.745548 Fe\n0.627883 0.493079 0.759668 Fe\n0.371640 0.989946 0.758328 Fe\n0.871640 0.010054 0.741672 Fe\n0.749205 0.005305 0.000000 Fe\n0.250795 0.994695 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.626199 0.504746 0.245548 Fe\n0.126199 0.495254 0.254452 Fe\n0.628360 0.010054 0.241672 Fe\n0.872117 0.493079 0.259668 Fe\n0.372117 0.506921 0.240332 Fe\n0.128360 0.989946 0.258328 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.750795 0.005305 0.500000 Fe\n0.249205 0.994695 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.501862 0.269868 0.746498 O\n0.249856 0.270134 0.744915 O\n0.749286 0.275340 0.745567 O\n0.000798 0.257645 0.757909 O\n0.500798 0.742355 0.742091 O\n0.001862 0.730132 0.753502 O\n0.249286 0.724660 0.754433 O\n0.749856 0.729866 0.755085 O\n0.625292 0.755082 0.011007 O\n0.120927 0.754821 0.009857 O\n0.119733 0.238880 0.999506 O\n0.624170 0.264566 0.996325 O\n0.879073 0.245179 0.990143 O\n0.880267 0.761120 0.000494 O\n0.374708 0.244918 0.988993 O\n0.375830 0.735434 0.003675 O\n0.250144 0.270134 0.244915 O\n0.998138 0.269868 0.246498 O\n0.750714 0.275340 0.245567 O\n0.499202 0.257645 0.257909 O\n0.250714 0.724660 0.254433 O\n0.999202 0.742355 0.242091 O\n0.750144 0.729866 0.255085 O\n0.498138 0.730132 0.253502 O\n0.379073 0.754821 0.509857 O\n0.875830 0.264566 0.496325 O\n0.380267 0.238880 0.499506 O\n0.874708 0.755082 0.511007 O\n0.619733 0.761120 0.500494 O\n0.125292 0.244918 0.488993 O\n0.620927 0.245179 0.490143 O\n0.124170 0.735434 0.503675 O\n",
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"formula_full": "Li10 Fe22 O32",
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"updated_at": "2021-11-28T01:36:34.748000Z",
"spacegroup": 14
},
{
"id": "mp-761016",
"created_at": "2022-09-04T14:44:04.821288Z",
"structure_string": "Na2 Mn2 P2 C2 O14\n1.0\n5.158492 0.000000 0.000000\n-0.172110 6.191394 0.000000\n-0.262831 -0.292752 9.427246\nNa Mn P C O\n2 2 2 2 14\ndirect\n0.252842 0.051838 0.769975 Na\n0.747158 0.948162 0.230025 Na\n0.784291 0.752280 0.649586 Mn\n0.215709 0.247720 0.350414 Mn\n0.721338 0.243499 0.562111 P\n0.278662 0.756501 0.437889 P\n0.708097 0.750544 0.900522 C\n0.291903 0.249456 0.099478 C\n0.335386 0.241725 0.972137 O\n0.939500 0.766677 0.844110 O\n0.525972 0.727582 0.797645 O\n0.833120 0.448351 0.640561 O\n0.753386 0.065282 0.674907 O\n0.128806 0.811015 0.572548 O\n0.427285 0.255916 0.524953 O\n0.572715 0.744084 0.475047 O\n0.871194 0.188985 0.427452 O\n0.246614 0.934718 0.325093 O\n0.166880 0.551649 0.359439 O\n0.474028 0.272418 0.202355 O\n0.060500 0.233323 0.155890 O\n0.664614 0.758275 0.027863 O\n",
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"formula_full": "Na2 Mn2 P2 C2 O14",
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},
{
"id": "mp-1096461",
"created_at": "2022-09-04T14:44:04.674589Z",
"structure_string": "Hf1 Be1 Au2\n1.0\n-4.981903 6.029493 8.315145\n4.981903 -6.029493 8.315145\n4.981903 6.029493 -8.315145\nHf Be Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Be\n0.000000 0.226255 0.226255 Au\n0.000000 0.773745 0.773745 Au\n",
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"elements": [
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"Be",
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],
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"density": 0.9663726420144924,
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"volume": 999.0929188024272,
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"formula_full": "Hf1 Be1 Au2",
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}
]
}