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{
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"results": [
{
"id": "mp-568029",
"created_at": "2022-09-04T14:45:42.713942Z",
"structure_string": "Mg60 Si8 Ir20\n1.0\n13.778355 0.000000 0.000000\n0.000000 13.778355 0.000000\n0.000000 0.000000 8.808725\nMg Si Ir\n60 8 20\ndirect\n0.733393 0.244020 0.408077 Mg\n0.439068 0.368908 0.724336 Mg\n0.628504 0.413417 0.934884 Mg\n0.160458 0.944045 0.893901 Mg\n0.266607 0.755980 0.408077 Mg\n0.055955 0.160458 0.106099 Mg\n0.946988 0.297003 0.611054 Mg\n0.202997 0.446988 0.111054 Mg\n0.446988 0.797003 0.888946 Mg\n0.368908 0.560932 0.275664 Mg\n0.233393 0.744020 0.091923 Mg\n0.939068 0.868908 0.775664 Mg\n0.766607 0.255980 0.091923 Mg\n0.702997 0.946988 0.388946 Mg\n0.368224 0.927482 0.134623 Mg\n0.060932 0.131092 0.775664 Mg\n0.444045 0.339542 0.393901 Mg\n0.927942 0.631141 0.361683 Mg\n0.553012 0.202997 0.888946 Mg\n0.755980 0.733393 0.591923 Mg\n0.660458 0.444045 0.606099 Mg\n0.744020 0.766607 0.908077 Mg\n0.086583 0.128504 0.434884 Mg\n0.250000 0.250000 0.250000 Mg\n0.868908 0.060932 0.224336 Mg\n0.631092 0.439068 0.275664 Mg\n0.944045 0.839542 0.106099 Mg\n0.871496 0.086583 0.565116 Mg\n0.131141 0.572058 0.861683 Mg\n0.631776 0.072518 0.134623 Mg\n0.053012 0.702997 0.611054 Mg\n0.072058 0.368859 0.361683 Mg\n0.128504 0.913417 0.565116 Mg\n0.560932 0.631092 0.724336 Mg\n0.072518 0.368224 0.865377 Mg\n0.839542 0.055955 0.893901 Mg\n0.371496 0.586583 0.934884 Mg\n0.131776 0.572518 0.365377 Mg\n0.750000 0.250000 0.750000 Mg\n0.250000 0.750000 0.750000 Mg\n0.572058 0.868859 0.138317 Mg\n0.339542 0.555955 0.606099 Mg\n0.255980 0.233393 0.908077 Mg\n0.297003 0.053012 0.388946 Mg\n0.631141 0.072058 0.638317 Mg\n0.413417 0.371496 0.065116 Mg\n0.927482 0.631776 0.865377 Mg\n0.868859 0.427942 0.861683 Mg\n0.368859 0.927942 0.638317 Mg\n0.244020 0.266607 0.591923 Mg\n0.427942 0.131141 0.138317 Mg\n0.913417 0.871496 0.434884 Mg\n0.131092 0.939068 0.224336 Mg\n0.750000 0.750000 0.250000 Mg\n0.555955 0.660458 0.393901 Mg\n0.797003 0.553012 0.111054 Mg\n0.427482 0.131776 0.634623 Mg\n0.586583 0.628504 0.065116 Mg\n0.868224 0.427482 0.365377 Mg\n0.572518 0.868224 0.634623 Mg\n0.952123 0.334178 0.115091 Si\n0.665822 0.952123 0.884909 Si\n0.834178 0.547877 0.615091 Si\n0.547877 0.165822 0.384909 Si\n0.047877 0.665822 0.115091 Si\n0.452123 0.834178 0.384909 Si\n0.165822 0.452123 0.615091 Si\n0.334178 0.047877 0.884909 Si\n0.764580 0.920091 0.098536 Ir\n0.575752 0.268050 0.174535 Ir\n0.075752 0.768050 0.325465 Ir\n0.000000 0.500000 0.113518 Ir\n0.768050 0.924248 0.674535 Ir\n0.500000 0.000000 0.386482 Ir\n0.231950 0.075752 0.674535 Ir\n0.424248 0.731950 0.174535 Ir\n0.264580 0.420091 0.401464 Ir\n0.268050 0.424248 0.825465 Ir\n0.924248 0.231950 0.325465 Ir\n0.920091 0.235420 0.901464 Ir\n0.731950 0.575752 0.825465 Ir\n0.579909 0.264580 0.598536 Ir\n0.235420 0.079909 0.098536 Ir\n0.500000 0.000000 0.886482 Ir\n0.735420 0.579909 0.401464 Ir\n0.079909 0.764580 0.901464 Ir\n0.420091 0.735420 0.598536 Ir\n0.000000 0.500000 0.613518 Ir\n",
"nsites": 88,
"nelements": 3,
"elements": [
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"Si",
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],
"chemical_system": "Ir-Mg-Si",
"density": 5.488532344804214,
"density_atomic": 0.05262291234371027,
"volume": 1672.2753660082851,
"volume_molar": 11.443951867707288,
"formula_full": "Mg60 Si8 Ir20",
"formula_reduced": "Mg15Si2Ir5",
"formula_anonymous": "A2B5C15",
"energy": -347.30369503,
"energy_per_atom": -3.9466328980681813,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:14.299000Z",
"spacegroup": 86
},
{
"id": "mp-1214268",
"created_at": "2022-09-04T14:45:42.717154Z",
"structure_string": "Ca2 Mn1 Si2\n1.0\n6.675490 0.000000 0.000000\n0.000000 6.675490 0.000000\n0.000000 0.000000 14.205459\nCa Mn Si\n2 1 2\ndirect\n0.500000 0.500000 0.633490 Ca\n0.500000 0.500000 0.366510 Ca\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.161603 Si\n0.500000 0.500000 0.838397 Si\n",
"nsites": 5,
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"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-Si",
"density": 0.5017219876475556,
"density_atomic": 0.007898569320506805,
"volume": 633.0260325776542,
"volume_molar": 76.24343745853957,
"formula_full": "Ca2 Mn1 Si2",
"formula_reduced": "Ca2MnSi2",
"formula_anonymous": "AB2C2",
"energy": -14.72568459,
"energy_per_atom": -2.945136918,
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"updated_at": "2021-11-28T01:37:19.082000Z",
"spacegroup": 123
},
{
"id": "mp-1203559",
"created_at": "2022-09-04T14:45:42.721375Z",
"structure_string": "Ba2 B24 H24\n1.0\n3.705445 -6.418020 0.000000\n3.705445 6.418020 0.000000\n0.000000 0.000000 11.970462\nBa B H\n2 24 24\ndirect\n0.666667 0.333333 0.263373 Ba\n0.333333 0.666667 0.763373 Ba\n0.911943 0.386071 0.611617 B\n0.474128 0.088057 0.611617 B\n0.613929 0.525872 0.611617 B\n0.525872 0.613929 0.111617 B\n0.386071 0.911943 0.111617 B\n0.088057 0.474128 0.111617 B\n0.514864 0.300485 0.526472 B\n0.785621 0.485136 0.526472 B\n0.699515 0.214379 0.526472 B\n0.214379 0.699515 0.026472 B\n0.300485 0.514864 0.026472 B\n0.485136 0.785621 0.026472 B\n0.818410 0.365151 0.750345 B\n0.546741 0.181590 0.750345 B\n0.634849 0.453259 0.750345 B\n0.453259 0.634849 0.250345 B\n0.365151 0.818410 0.250345 B\n0.181590 0.546741 0.250345 B\n0.420549 0.281118 0.665179 B\n0.860569 0.579451 0.665179 B\n0.718882 0.139431 0.665179 B\n0.139431 0.718882 0.165179 B\n0.281118 0.420549 0.165179 B\n0.579451 0.860569 0.165179 B\n0.085117 0.422232 0.588938 H\n0.337115 0.914883 0.588938 H\n0.577768 0.662885 0.588938 H\n0.662885 0.577768 0.088938 H\n0.422232 0.085117 0.088938 H\n0.914883 0.337115 0.088938 H\n0.404380 0.276255 0.447186 H\n0.871876 0.595620 0.447186 H\n0.723745 0.128124 0.447186 H\n0.128124 0.723745 0.947186 H\n0.276255 0.404380 0.947186 H\n0.595620 0.871876 0.947186 H\n0.924778 0.386043 0.831076 H\n0.461265 0.075222 0.831076 H\n0.613957 0.538735 0.831076 H\n0.538735 0.613957 0.331076 H\n0.386043 0.924778 0.331076 H\n0.075222 0.461265 0.331076 H\n0.245402 0.243427 0.684063 H\n0.998025 0.754598 0.684063 H\n0.756573 0.001975 0.684063 H\n0.001975 0.756573 0.184063 H\n0.243427 0.245402 0.184063 H\n0.754598 0.998025 0.184063 H\n",
"nsites": 50,
"nelements": 3,
"elements": [
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"B",
"H"
],
"chemical_system": "B-Ba-H",
"density": 1.6283248039928062,
"density_atomic": 0.08781883243947429,
"volume": 569.3539598634559,
"volume_molar": 6.857459377122245,
"formula_full": "Ba2 B24 H24",
"formula_reduced": "Ba(BH)12",
"formula_anonymous": "AB12C12",
"energy": -268.13363882,
"energy_per_atom": -5.3626727764,
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"updated_at": "2021-11-28T01:37:16.232000Z",
"spacegroup": 159
},
{
"id": "mp-865594",
"created_at": "2022-09-04T14:45:42.723319Z",
"structure_string": "Y2 Cu1 Ir1\n1.0\n0.000000 3.458461 3.458461\n3.458461 0.000000 3.458461\n3.458461 3.458461 0.000000\nY Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"Cu",
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],
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"density": 8.702306717265067,
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"volume": 82.73297540880564,
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"formula_full": "Y2 Cu1 Ir1",
"formula_reduced": "Y2CuIr",
"formula_anonymous": "ABC2",
"energy": -28.19150856,
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"energy_uncorrected": -28.19150856,
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"updated_at": "2021-11-28T01:37:15.602000Z",
"spacegroup": 225
},
{
"id": "mp-1096651",
"created_at": "2022-09-04T14:45:42.729894Z",
"structure_string": "Mg2 Cd1 Ag1\n1.0\n-5.643985 5.981177 8.451988\n5.643985 -5.981177 8.451988\n5.643985 5.981177 -8.451988\nMg Cd Ag\n2 1 1\ndirect\n0.000000 0.236818 0.236818 Mg\n0.000000 0.763182 0.763182 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Mg",
"density": 0.39122904357131755,
"density_atomic": 0.0035048434382650446,
"volume": 1141.2777975555068,
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"formula_full": "Mg2 Cd1 Ag1",
"formula_reduced": "Mg2CdAg",
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"updated_at": "2021-11-28T01:37:15.483000Z",
"spacegroup": 71
},
{
"id": "mp-1188946",
"created_at": "2022-09-04T14:45:42.731444Z",
"structure_string": "Re4 Bi2 O12\n1.0\n0.000000 4.996459 0.000000\n0.220309 0.000000 -5.587926\n-8.132293 -2.498230 0.000000\nRe Bi O\n4 2 12\ndirect\n0.583311 0.112391 0.637351 Re\n0.945959 0.387609 0.362649 Re\n0.416689 0.887609 0.362649 Re\n0.054041 0.612391 0.637351 Re\n0.724722 0.750000 0.000000 Bi\n0.275278 0.250000 0.000000 Bi\n0.305884 0.829896 0.568366 O\n0.737518 0.670104 0.431634 O\n0.694116 0.170104 0.431634 O\n0.262482 0.329896 0.568366 O\n0.889479 0.889381 0.722424 O\n0.167056 0.610619 0.277576 O\n0.110521 0.110619 0.277576 O\n0.832944 0.389381 0.722424 O\n0.527652 0.082721 0.858508 O\n0.669144 0.417279 0.141492 O\n0.472348 0.917279 0.141492 O\n0.330856 0.582721 0.858508 O\n",
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"elements": [
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"Bi",
"O"
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"density": 9.908145952371845,
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"formula_full": "Re4 Bi2 O12",
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{
"id": "mp-777790",
"created_at": "2022-09-04T14:45:42.740252Z",
"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n5.253263 0.000000 0.000000\n0.126733 6.199684 0.000000\n0.211420 1.584730 7.729071\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.566023 0.871370 0.804033 Li\n0.931352 0.628731 0.696722 Li\n0.065610 0.371039 0.303425 Li\n0.433004 0.127262 0.197336 Li\n0.074294 0.089339 0.677226 Mn\n0.430038 0.413106 0.828450 Fe\n0.931799 0.912255 0.324766 Fe\n0.578540 0.587488 0.179482 Fe\n0.426900 0.760544 0.496649 B\n0.926498 0.263059 0.997873 B\n0.072666 0.736821 0.002046 B\n0.574891 0.239603 0.500357 B\n0.332148 0.703855 0.977838 O\n0.921759 0.836696 0.866411 O\n0.041805 0.344588 0.836249 O\n0.164036 0.791795 0.520647 O\n0.572444 0.661516 0.634013 O\n0.539985 0.840538 0.334014 O\n0.465665 0.162969 0.664692 O\n0.423214 0.341240 0.364457 O\n0.833602 0.204075 0.472410 O\n0.957199 0.658230 0.165172 O\n0.071438 0.158000 0.134382 O\n0.665088 0.295878 0.021349 O\n",
"nsites": 24,
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"formula_full": "Li4 Mn1 Fe3 B4 O12",
"formula_reduced": "Li4MnFe3(BO3)4",
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"energy": -185.23661157,
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"spacegroup": 1
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{
"id": "mp-569978",
"created_at": "2022-09-04T14:45:42.742180Z",
"structure_string": "Na2 Ti3 Cl8\n1.0\n7.132234 -3.481429 0.000000\n7.132234 3.481429 0.000000\n5.432858 0.000000 5.785600\nNa Ti Cl\n2 3 8\ndirect\n0.828945 0.828945 0.828945 Na\n0.158131 0.158131 0.158131 Na\n0.470593 0.061001 0.470593 Ti\n0.470593 0.470593 0.061001 Ti\n0.061001 0.470593 0.470593 Ti\n0.898985 0.898985 0.405273 Cl\n0.405273 0.898985 0.898985 Cl\n0.093454 0.586021 0.093454 Cl\n0.898985 0.405273 0.898985 Cl\n0.418649 0.418649 0.418649 Cl\n0.586021 0.093454 0.093454 Cl\n0.605351 0.605351 0.605351 Cl\n0.093454 0.093454 0.586021 Cl\n",
"nsites": 13,
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"elements": [
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"Ti",
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],
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"density": 2.7348686482362785,
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"volume": 287.3171343267449,
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"formula_full": "Na2 Ti3 Cl8",
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{
"id": "mp-1223844",
"created_at": "2022-09-04T14:45:57.880021Z",
"structure_string": "In2 Sb1 As1\n1.0\n7.516493 -2.269833 0.000000\n7.516493 2.269833 0.000000\n6.831048 0.000000 3.871252\nIn Sb As\n2 1 1\ndirect\n0.004911 0.004911 0.004911 In\n0.495133 0.495133 0.495133 In\n0.624691 0.624691 0.624691 Sb\n0.125265 0.125265 0.125265 As\n",
"nsites": 4,
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"density": 5.3590987332702005,
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{
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"created_at": "2022-09-04T14:45:42.723044Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.239576 0.000000 0.000000\n0.077703 9.169283 0.000000\n0.096502 0.218485 10.185636\nLi Fe B O\n4 8 8 24\ndirect\n0.157970 0.167543 0.642628 Li\n0.330111 0.317985 0.909025 Li\n0.655146 0.679831 0.654057 Li\n0.839223 0.833729 0.361435 Li\n0.151979 0.838587 0.629811 Fe\n0.178968 0.497655 0.136983 Fe\n0.323421 0.988469 0.881811 Fe\n0.331688 0.657768 0.377301 Fe\n0.665467 0.338646 0.625856 Fe\n0.668127 0.009269 0.128672 Fe\n0.836875 0.168777 0.373815 Fe\n0.828844 0.496126 0.888003 Fe\n0.168978 0.498093 0.630536 B\n0.176041 0.837218 0.142561 B\n0.331825 0.992895 0.381254 B\n0.325633 0.657786 0.866544 B\n0.652643 0.005094 0.627318 B\n0.660649 0.328480 0.117734 B\n0.835019 0.505990 0.390941 B\n0.835602 0.172255 0.876358 B\n0.087542 0.504068 0.349863 O\n0.091893 0.168150 0.856935 O\n0.205958 0.785768 0.834768 O\n0.222319 0.855197 0.418074 O\n0.195348 0.115123 0.397496 O\n0.187419 0.535612 0.910906 O\n0.302533 0.368320 0.644345 O\n0.329026 0.943570 0.085502 O\n0.288738 0.624628 0.587538 O\n0.287022 0.704857 0.184049 O\n0.407044 0.334537 0.097447 O\n0.400378 0.009114 0.665913 O\n0.584444 0.990824 0.334134 O\n0.586817 0.642100 0.848287 O\n0.696162 0.303660 0.833355 O\n0.725204 0.376748 0.436238 O\n0.696975 0.634872 0.388820 O\n0.690421 0.063068 0.933315 O\n0.817112 0.444930 0.076352 O\n0.781864 0.875039 0.612739 O\n0.780340 0.138803 0.599562 O\n0.780053 0.205393 0.171516 O\n0.920606 0.860879 0.163543 O\n0.907537 0.502128 0.665143 O\n",
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],
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"density": 3.2067132771068496,
"density_atomic": 0.0899151769791123,
"volume": 489.3500905883931,
"volume_molar": 6.69757983282285,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"energy_uncorrected": -312.62678247,
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"updated_at": "2021-11-28T01:37:12.990000Z",
"spacegroup": 1
},
{
"id": "mp-5840",
"created_at": "2022-09-04T14:45:42.724341Z",
"structure_string": "Li2 Sc2 O4\n1.0\n-2.107574 2.107574 4.698288\n2.107574 -2.107574 4.698288\n2.107574 2.107574 -4.698288\nLi Sc O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.272149 0.272149 0.000000 O\n0.022149 0.522149 0.500000 O\n0.727851 0.727851 0.000000 O\n0.477851 0.977851 0.500000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Li-O-Sc",
"density": 3.3377481690586226,
"density_atomic": 0.09583512112013337,
"volume": 83.47670359775162,
"volume_molar": 6.283855740580734,
"formula_full": "Li2 Sc2 O4",
"formula_reduced": "LiScO2",
"formula_anonymous": "ABC2",
"energy": -63.03159711,
"energy_per_atom": -7.87894963875,
"energy_above_hull": null,
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"energy_uncorrected": -60.28359711,
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"updated_at": "2021-11-28T01:37:18.826000Z",
"spacegroup": 141
},
{
"id": "mp-31252",
"created_at": "2022-09-04T14:45:42.747610Z",
"structure_string": "La10 Al8 Br8\n1.0\n-4.164762 4.164762 10.165297\n4.164762 -4.164762 10.165297\n4.164762 4.164762 -10.165297\nLa Al Br\n10 8 8\ndirect\n0.250000 0.250000 0.000000 La\n0.750000 0.750000 0.000000 La\n0.723757 0.547320 0.500000 La\n0.276243 0.452680 0.500000 La\n0.952680 0.776243 0.500000 La\n0.776243 0.276243 0.823563 La\n0.452680 0.952680 0.176437 La\n0.547320 0.047320 0.823563 La\n0.223757 0.723757 0.176437 La\n0.047320 0.223757 0.500000 La\n0.577604 0.362719 0.500000 Al\n0.422396 0.637281 0.500000 Al\n0.137281 0.922396 0.500000 Al\n0.922396 0.422396 0.785115 Al\n0.637281 0.137281 0.214885 Al\n0.362719 0.862719 0.785115 Al\n0.077604 0.577604 0.214885 Al\n0.862719 0.077604 0.500000 Al\n0.644039 0.855961 0.500000 Br\n0.855961 0.355961 0.211921 Br\n0.905313 0.905313 0.000000 Br\n0.594687 0.594687 0.000000 Br\n0.094687 0.094687 0.000000 Br\n0.405313 0.405313 0.000000 Br\n0.355961 0.144039 0.500000 Br\n0.144039 0.644039 0.788079 Br\n",
"nsites": 26,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Br-La",
"density": 5.283703182682857,
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"volume": 705.2781668748547,
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"formula_full": "La10 Al8 Br8",
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"updated_at": "2021-11-28T01:37:14.803000Z",
"spacegroup": 140
}
]
}