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{
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"results": [
{
"id": "mp-12921",
"created_at": "2022-09-04T14:47:57.224022Z",
"structure_string": "Pr2 P2 Ir2\n1.0\n-2.071098 2.071098 7.142245\n2.071098 -2.071098 7.142245\n2.071098 2.071098 -7.142245\nPr P Ir\n2 2 2\ndirect\n0.751064 0.751064 0.000000 Pr\n0.501064 0.001064 0.500000 Pr\n0.329668 0.329668 0.000000 P\n0.079668 0.579668 0.500000 P\n0.912288 0.412288 0.500000 Ir\n0.162288 0.162288 0.000000 Ir\n",
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{
"id": "mp-1233484",
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"structure_string": "Ca1 Nd4 Rh4 O12\n1.0\n6.240499 0.873049 0.000000\n1.005550 6.311530 0.000000\n0.000000 0.000000 7.555809\nCa Nd Rh O\n1 4 4 12\ndirect\n0.918878 0.834762 0.750000 Ca\n0.484703 0.574366 0.750000 Nd\n0.043890 0.940785 0.250000 Nd\n0.170763 0.161992 0.750000 Nd\n0.525779 0.385862 0.250000 Nd\n0.495497 0.978673 0.486009 Rh\n0.978160 0.503594 0.478919 Rh\n0.978160 0.503594 0.021081 Rh\n0.495497 0.978673 0.013991 Rh\n0.756801 0.104376 0.446923 O\n0.327987 0.338506 0.539012 O\n0.649320 0.646618 0.051618 O\n0.222457 0.855272 0.945956 O\n0.222457 0.855272 0.554044 O\n0.649320 0.646618 0.448382 O\n0.327987 0.338506 0.960988 O\n0.756801 0.104376 0.053077 O\n0.372539 0.059227 0.250000 O\n0.877074 0.480772 0.750000 O\n0.104533 0.559040 0.250000 O\n0.566397 0.919948 0.750000 O\n",
"nsites": 21,
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"elements": [
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"Rh",
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],
"chemical_system": "Ca-Nd-O-Rh",
"density": 6.966242727067749,
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"formula_full": "Ca1 Nd4 Rh4 O12",
"formula_reduced": "CaNd4(RhO3)4",
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"energy": -159.35001419,
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"updated_at": "2021-11-28T01:38:17.692000Z",
"spacegroup": 6
},
{
"id": "mp-1199510",
"created_at": "2022-09-04T14:47:57.038400Z",
"structure_string": "Pr10 Ni38\n1.0\n-2.504772 -4.342590 0.000000\n-2.504772 4.342590 0.000000\n0.000000 0.000000 -32.513382\nPr Ni\n10 38\ndirect\n0.666651 0.333349 0.750000 Pr\n0.333349 0.666651 0.250000 Pr\n0.666674 0.333326 0.632837 Pr\n0.333326 0.666674 0.367163 Pr\n0.333326 0.666674 0.132837 Pr\n0.666674 0.333326 0.867163 Pr\n0.666722 0.333278 0.522667 Pr\n0.333278 0.666722 0.477333 Pr\n0.333278 0.666722 0.022667 Pr\n0.666722 0.333278 0.977333 Pr\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000022 0.999978 0.750000 Ni\n0.999978 0.000022 0.250000 Ni\n0.666686 0.333314 0.250000 Ni\n0.333314 0.666686 0.750000 Ni\n0.999951 0.000049 0.627954 Ni\n0.000049 0.999951 0.372046 Ni\n0.000049 0.999951 0.127954 Ni\n0.999951 0.000049 0.872046 Ni\n0.666653 0.333347 0.372651 Ni\n0.333347 0.666653 0.627349 Ni\n0.333347 0.666653 0.872651 Ni\n0.666653 0.333347 0.127349 Ni\n0.165487 0.331326 0.566365 Ni\n0.165709 0.834291 0.566323 Ni\n0.668674 0.834513 0.566365 Ni\n0.834513 0.668674 0.433635 Ni\n0.834291 0.165709 0.433677 Ni\n0.331326 0.165487 0.433635 Ni\n0.834513 0.668674 0.066365 Ni\n0.834291 0.165709 0.066323 Ni\n0.331326 0.165487 0.066365 Ni\n0.165487 0.331326 0.933635 Ni\n0.165709 0.834291 0.933677 Ni\n0.668674 0.834513 0.933635 Ni\n0.167382 0.334792 0.689343 Ni\n0.167344 0.832656 0.689363 Ni\n0.665208 0.832618 0.689343 Ni\n0.832618 0.665208 0.310657 Ni\n0.832656 0.167344 0.310637 Ni\n0.334792 0.167382 0.310657 Ni\n0.832618 0.665208 0.189343 Ni\n0.832656 0.167344 0.189363 Ni\n0.334792 0.167382 0.189343 Ni\n0.167382 0.334792 0.810657 Ni\n0.167344 0.832656 0.810637 Ni\n0.665208 0.832618 0.810657 Ni\n",
"nsites": 48,
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"elements": [
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"Ni"
],
"chemical_system": "Ni-Pr",
"density": 8.544227137364548,
"density_atomic": 0.06786284575534354,
"volume": 707.3089768891759,
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"formula_full": "Pr10 Ni38",
"formula_reduced": "Pr5Ni19",
"formula_anonymous": "A5B19",
"energy": -280.84597855,
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"updated_at": "2021-11-28T01:38:16.352000Z",
"spacegroup": 194
},
{
"id": "mp-1174012",
"created_at": "2022-09-04T14:47:57.049601Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.879998 5.009410 0.000000\n-2.879998 5.009410 0.000000\n0.000000 1.672855 4.753299\nLi Co O\n5 3 8\ndirect\n0.244872 0.755128 0.500000 Li\n0.249269 0.249269 0.499509 Li\n0.750731 0.750731 0.500491 Li\n0.755128 0.244872 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.389755 0.852177 0.779151 O\n0.380172 0.380172 0.767929 O\n0.861647 0.861647 0.772270 O\n0.852177 0.389755 0.779151 O\n0.147823 0.610245 0.220849 O\n0.138353 0.138353 0.227730 O\n0.619828 0.619828 0.232071 O\n0.610245 0.147823 0.220849 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.110405868274582,
"density_atomic": 0.11665841957706719,
"volume": 137.15255236618424,
"volume_molar": 5.162199849640203,
"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.47234801,
"energy_per_atom": -6.092021750625,
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"updated_at": "2021-11-28T01:38:17.619000Z",
"spacegroup": 12
},
{
"id": "mp-1216884",
"created_at": "2022-09-04T14:47:57.170390Z",
"structure_string": "U2 Ni3 As4\n1.0\n4.089207 0.000000 0.000000\n0.000000 4.089207 0.000000\n0.000000 0.000000 9.201611\nU Ni As\n2 3 4\ndirect\n0.750000 0.750000 0.749763 U\n0.250000 0.250000 0.250869 U\n0.750000 0.250000 0.499584 Ni\n0.250000 0.750000 0.499584 Ni\n0.750000 0.750000 0.115378 Ni\n0.750000 0.750000 0.365137 As\n0.250000 0.250000 0.646115 As\n0.750000 0.250000 0.991335 As\n0.250000 0.750000 0.991335 As\n",
"nsites": 9,
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"elements": [
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"As"
],
"chemical_system": "As-Ni-U",
"density": 10.272209774426898,
"density_atomic": 0.05849253571294371,
"volume": 153.86578629738574,
"volume_molar": 10.295571369232626,
"formula_full": "U2 Ni3 As4",
"formula_reduced": "U2Ni3As4",
"formula_anonymous": "A2B3C4",
"energy": -63.37355321,
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"updated_at": "2021-11-28T01:38:18.171000Z",
"spacegroup": 99
},
{
"id": "mp-1213266",
"created_at": "2022-09-04T14:47:57.069119Z",
"structure_string": "Gd12 Co6 Pb1\n1.0\n-4.917244 4.917244 4.917244\n4.917244 -4.917244 4.917244\n4.917244 4.917244 -4.917244\nGd Co Pb\n12 6 1\ndirect\n0.807042 0.693676 0.500719 Gd\n0.192958 0.306324 0.499281 Gd\n0.192958 0.693676 0.886634 Gd\n0.807042 0.306324 0.113366 Gd\n0.693676 0.500719 0.807042 Gd\n0.306324 0.499281 0.192958 Gd\n0.693676 0.886634 0.192958 Gd\n0.306324 0.113366 0.807042 Gd\n0.500719 0.807042 0.693676 Gd\n0.499281 0.192958 0.306324 Gd\n0.113366 0.807042 0.306324 Gd\n0.886634 0.192958 0.693676 Gd\n0.886853 0.386853 0.500000 Co\n0.113147 0.613147 0.500000 Co\n0.386853 0.500000 0.886853 Co\n0.613147 0.500000 0.113147 Co\n0.500000 0.886853 0.386853 Co\n0.500000 0.113147 0.613147 Co\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 19,
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"elements": [
"Gd",
"Co",
"Pb"
],
"chemical_system": "Co-Gd-Pb",
"density": 8.546722673781314,
"density_atomic": 0.03995106236283458,
"volume": 475.58184629591227,
"volume_molar": 15.073793796287728,
"formula_full": "Gd12 Co6 Pb1",
"formula_reduced": "Gd12Co6Pb",
"formula_anonymous": "AB6C12",
"energy": -220.0009622,
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"updated_at": "2021-11-28T01:38:17.654000Z",
"spacegroup": 204
},
{
"id": "mp-1207710",
"created_at": "2022-09-04T14:47:57.104829Z",
"structure_string": "Yb11 Mn12 C18\n1.0\n-5.089262 5.089262 5.089262\n5.089262 -5.089262 5.089262\n5.089262 5.089262 -5.089262\nYb Mn C\n11 12 18\ndirect\n0.411849 0.411849 0.411849 Yb\n0.588151 0.000000 0.000000 Yb\n0.000000 0.588151 0.000000 Yb\n0.000000 0.000000 0.588151 Yb\n0.250000 0.750000 0.500000 Yb\n0.750000 0.250000 0.500000 Yb\n0.750000 0.500000 0.250000 Yb\n0.250000 0.500000 0.750000 Yb\n0.500000 0.250000 0.750000 Yb\n0.500000 0.750000 0.250000 Yb\n0.000000 0.000000 0.000000 Yb\n0.844076 0.658293 0.658293 Mn\n0.155924 0.814217 0.814217 Mn\n0.000000 0.341707 0.185783 Mn\n0.658293 0.658293 0.844076 Mn\n0.000000 0.185783 0.341707 Mn\n0.814217 0.814217 0.155924 Mn\n0.341707 0.185783 0.000000 Mn\n0.185783 0.341707 0.000000 Mn\n0.658293 0.844076 0.658293 Mn\n0.185783 0.000000 0.341707 Mn\n0.341707 0.000000 0.185783 Mn\n0.814217 0.155924 0.814217 Mn\n0.567186 0.567186 0.000000 C\n0.432814 0.432814 0.000000 C\n0.567186 0.000000 0.567186 C\n0.432814 0.000000 0.432814 C\n0.000000 0.567186 0.567186 C\n0.000000 0.432814 0.432814 C\n0.496399 0.709284 0.709284 C\n0.503601 0.212885 0.212885 C\n0.000000 0.290716 0.787115 C\n0.709284 0.709284 0.496399 C\n0.000000 0.787115 0.290716 C\n0.212885 0.212885 0.503601 C\n0.290716 0.787115 0.000000 C\n0.787115 0.290716 0.000000 C\n0.709284 0.496399 0.709284 C\n0.787115 0.000000 0.290716 C\n0.290716 0.000000 0.787115 C\n0.212885 0.503601 0.212885 C\n",
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"formula_full": "Yb11 Mn12 C18",
"formula_reduced": "Yb11(Mn2C3)6",
"formula_anonymous": "A11B12C18",
"energy": -296.07791952,
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{
"id": "mp-1219462",
"created_at": "2022-09-04T14:47:57.155945Z",
"structure_string": "Sb1 Te2\n1.0\n2.227267 -3.857739 0.000000\n2.227267 3.857739 0.000000\n0.000000 0.000000 5.627354\nSb Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Sb\n0.666667 0.333333 0.313347 Te\n0.333333 0.666667 0.686653 Te\n",
"nsites": 3,
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"elements": [
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"density": 6.472991107061131,
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"volume": 96.70286830190517,
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"formula_full": "Sb1 Te2",
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"formula_anonymous": "AB2",
"energy": -11.58699434,
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"updated_at": "2021-11-28T01:38:17.950000Z",
"spacegroup": 164
},
{
"id": "mp-1224333",
"created_at": "2022-09-04T14:47:57.911226Z",
"structure_string": "Hf2 H1 C1\n1.0\n5.292848 -1.654215 0.000000\n5.292848 1.654215 0.000000\n4.775843 0.000000 2.818154\nHf H C\n2 1 1\ndirect\n0.244293 0.244293 0.244293 Hf\n0.755707 0.755707 0.755707 Hf\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 C\n",
"nsites": 4,
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"elements": [
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],
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"density": 12.45010835320649,
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{
"id": "mp-654906",
"created_at": "2022-09-04T14:47:57.174622Z",
"structure_string": "Mn2 H42 C14 S6 N2\n1.0\n9.727884 0.000000 0.000000\n-2.011150 9.728871 0.000000\n-2.955059 -5.436612 7.845454\nMn H C S N\n2 42 14 6 2\ndirect\n0.182839 0.107518 0.462361 Mn\n0.817161 0.892482 0.537639 Mn\n0.883098 0.002584 0.881114 H\n0.462431 0.665105 0.475286 H\n0.614870 0.117901 0.738079 H\n0.288401 0.486001 0.554723 H\n0.813938 0.533618 0.618540 H\n0.536451 0.528449 0.700592 H\n0.843488 0.760806 0.868545 H\n0.362828 0.348800 0.777995 H\n0.069888 0.798321 0.236663 H\n0.156512 0.239194 0.131455 H\n0.116902 0.997416 0.118886 H\n0.591820 0.883094 0.200855 H\n0.151467 0.640849 0.368076 H\n0.036141 0.855739 0.072026 H\n0.577840 0.083366 0.314435 H\n0.038820 0.745227 0.822111 H\n0.186062 0.466382 0.381460 H\n0.848533 0.359151 0.631924 H\n0.463549 0.471551 0.299408 H\n0.733192 0.256028 0.115761 H\n0.514800 0.867683 0.072505 H\n0.871943 0.593386 0.854072 H\n0.128057 0.406614 0.145928 H\n0.422160 0.916634 0.685565 H\n0.537569 0.334895 0.524714 H\n0.746244 0.338007 0.461231 H\n0.961180 0.254773 0.177889 H\n0.385891 0.729525 0.696128 H\n0.408180 0.116906 0.799145 H\n0.637172 0.651200 0.222005 H\n0.485200 0.132317 0.927495 H\n0.253756 0.661993 0.538769 H\n0.963859 0.144261 0.927974 H\n0.715215 0.368688 0.824093 H\n0.614109 0.270475 0.303872 H\n0.385130 0.882099 0.261921 H\n0.930112 0.201679 0.763337 H\n0.558489 0.633574 0.094873 H\n0.441511 0.366426 0.905127 H\n0.284785 0.631312 0.175907 H\n0.711599 0.513999 0.445277 H\n0.266808 0.743972 0.884239 H\n0.475262 0.400263 0.776049 C\n0.062490 0.279660 0.198515 C\n0.521641 0.162531 0.797949 C\n0.242618 0.594689 0.308036 C\n0.027816 0.875811 0.175553 C\n0.654184 0.385247 0.516951 C\n0.757382 0.405311 0.691964 C\n0.345816 0.614753 0.483049 C\n0.524738 0.599737 0.223951 C\n0.606389 0.204899 0.236720 C\n0.393611 0.795101 0.763280 C\n0.972184 0.124189 0.824447 C\n0.478359 0.837469 0.202051 C\n0.937510 0.720340 0.801485 C\n0.806973 0.839017 0.329975 S\n0.554360 0.783520 0.807053 S\n0.193027 0.160983 0.670025 S\n0.967277 0.179460 0.427354 S\n0.445640 0.216480 0.192947 S\n0.032723 0.820540 0.572646 S\n0.602300 0.338274 0.695489 N\n0.397700 0.661726 0.304511 N\n",
"nsites": 66,
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"elements": [
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"H",
"C",
"S",
"N"
],
"chemical_system": "C-H-Mn-N-S",
"density": 1.2093638231057477,
"density_atomic": 0.08888838733675243,
"volume": 742.5041895513292,
"volume_molar": 6.7749465823754935,
"formula_full": "Mn2 H42 C14 S6 N2",
"formula_reduced": "MnH21C7S3N",
"formula_anonymous": "ABC3D7E21",
"energy": -222.71703064,
"energy_per_atom": -3.374500464242424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.97703064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8880104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.712000Z",
"spacegroup": 2
},
{
"id": "mp-1209648",
"created_at": "2022-09-04T14:47:57.176107Z",
"structure_string": "Pr4 Cu20 Sn4\n1.0\n0.000000 -5.088605 0.000000\n-8.360997 0.000000 0.000000\n0.000000 0.000000 -10.659249\nPr Cu Sn\n4 20 4\ndirect\n0.750000 0.744980 0.439118 Pr\n0.250000 0.255020 0.560882 Pr\n0.250000 0.755020 0.939118 Pr\n0.750000 0.244980 0.060882 Pr\n0.750000 0.684880 0.755353 Cu\n0.250000 0.315120 0.244647 Cu\n0.250000 0.815120 0.255353 Cu\n0.750000 0.184880 0.744647 Cu\n0.501038 0.934010 0.686952 Cu\n0.498962 0.065990 0.313048 Cu\n0.498962 0.565990 0.186952 Cu\n0.001038 0.065990 0.313048 Cu\n0.501038 0.434010 0.813048 Cu\n0.998962 0.934010 0.686952 Cu\n0.998962 0.434010 0.813048 Cu\n0.001038 0.565990 0.186952 Cu\n0.750000 0.583772 0.983085 Cu\n0.250000 0.416228 0.016915 Cu\n0.250000 0.916228 0.483085 Cu\n0.750000 0.083772 0.516915 Cu\n0.750000 0.939081 0.894366 Cu\n0.250000 0.060919 0.105634 Cu\n0.250000 0.560919 0.394366 Cu\n0.750000 0.439081 0.605634 Cu\n0.750000 0.858355 0.139120 Sn\n0.250000 0.141645 0.860880 Sn\n0.250000 0.641645 0.639120 Sn\n0.750000 0.358355 0.360880 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cu",
"Sn"
],
"chemical_system": "Cu-Pr-Sn",
"density": 8.4559630359691,
"density_atomic": 0.06174113599854877,
"volume": 453.5063948395466,
"volume_molar": 9.75385480458531,
"formula_full": "Pr4 Cu20 Sn4",
"formula_reduced": "PrCu5Sn",
"formula_anonymous": "ABC5",
"energy": -123.95864959,
"energy_per_atom": -4.427094628214285,
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"updated_at": "2021-11-28T01:38:16.277000Z",
"spacegroup": 62
},
{
"id": "mp-16747",
"created_at": "2022-09-04T14:47:57.198605Z",
"structure_string": "Lu3 Ag3 Pb3\n1.0\n3.731248 -6.462711 0.000000\n3.731248 6.462711 0.000000\n0.000000 0.000000 4.534609\nLu Ag Pb\n3 3 3\ndirect\n0.567828 0.000000 0.500000 Lu\n0.432172 0.432172 0.500000 Lu\n0.000000 0.567828 0.500000 Lu\n0.753921 0.753921 0.000000 Ag\n0.000000 0.246079 0.000000 Ag\n0.246079 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.000000 Pb\n0.666667 0.333333 0.000000 Pb\n",
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"elements": [
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"Ag",
"Pb"
],
"chemical_system": "Ag-Lu-Pb",
"density": 11.162434842830939,
"density_atomic": 0.041153219526527965,
"volume": 218.69491873408515,
"volume_molar": 14.633462045704688,
"formula_full": "Lu3 Ag3 Pb3",
"formula_reduced": "LuAgPb",
"formula_anonymous": "ABC",
"energy": -35.88838748,
"energy_per_atom": -3.987598608888889,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:17.442000Z",
"spacegroup": 189
}
]
}