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{
"id": "mp-1097453",
"created_at": "2022-09-04T14:41:54.930994Z",
"structure_string": "Ba2 Na1 Cd1\n1.0\n-7.264480 7.392651 10.307039\n7.264480 -7.392651 10.307039\n7.264480 7.392651 -10.307039\nBa Na Cd\n2 1 1\ndirect\n0.735877 0.000000 0.735877 Ba\n0.264123 0.000000 0.264123 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cd\n",
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{
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"structure_string": "Al2 H2 O4\n1.0\n9.669502 0.000000 0.390521\n0.000000 7.931312 0.000000\n-1.326655 0.000000 8.379294\nAl H O\n2 2 4\ndirect\n0.794982 0.297621 0.814137 Al\n0.205018 0.797621 0.185863 Al\n0.195496 0.743063 0.364176 H\n0.804504 0.243063 0.635824 H\n0.211940 0.854547 0.002786 O\n0.471076 0.746768 0.618116 O\n0.528924 0.246768 0.381884 O\n0.788060 0.354547 0.997214 O\n",
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},
{
"id": "mp-1206336",
"created_at": "2022-09-04T14:44:52.417412Z",
"structure_string": "La2 Ag1 Bi3\n1.0\n11.145852 0.000000 0.000000\n0.000000 11.145852 0.000000\n0.000000 0.000000 43.861241\nLa Ag Bi\n2 1 3\ndirect\n0.500000 0.500000 0.243696 La\n0.500000 0.500000 0.756304 La\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.692350 Bi\n0.500000 0.500000 0.307650 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 6,
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"density_atomic": 0.001101143174320658,
"volume": 5448.882706557805,
"volume_molar": 546.8989773936813,
"formula_full": "La2 Ag1 Bi3",
"formula_reduced": "La2AgBi3",
"formula_anonymous": "AB2C3",
"energy": -11.60138885,
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"updated_at": "2021-11-28T01:36:42.631000Z",
"spacegroup": 123
},
{
"id": "mp-1207323",
"created_at": "2022-09-04T14:43:54.983030Z",
"structure_string": "Nd3 Tl1 Te6\n1.0\n-6.431739 -11.140099 0.000000\n-6.197275 11.004732 0.000000\n0.000000 0.000000 -53.979220\nNd Tl Te\n3 1 6\ndirect\n-0.000000 -0.000000 0.500000 Nd\n0.500000 0.500000 -0.000000 Nd\n-0.000000 0.500000 -0.000000 Nd\n-0.000000 -0.000000 -0.000000 Tl\n-0.000000 -0.000000 0.768952 Te\n-0.000000 -0.000000 0.231048 Te\n0.733237 0.721704 -0.000000 Te\n0.266763 0.278296 -0.000000 Te\n0.011533 0.278296 -0.000000 Te\n0.988467 0.721704 -0.000000 Te\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Nd-Te-Tl",
"density": 0.3086225387849402,
"density_atomic": 0.0013249847070335608,
"volume": 7547.256920714563,
"volume_molar": 454.50643528427264,
"formula_full": "Nd3 Tl1 Te6",
"formula_reduced": "Nd3TlTe6",
"formula_anonymous": "AB3C6",
"energy": -27.14482294,
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"updated_at": "2021-11-28T01:36:22.977000Z",
"spacegroup": 65
},
{
"id": "mp-1096722",
"created_at": "2022-09-04T14:40:29.342140Z",
"structure_string": "Li2 Zn1 Cu1\n1.0\n-5.099185 5.217510 7.203798\n5.099185 -5.217510 7.203798\n5.099185 5.217510 -7.203798\nLi Zn Cu\n2 1 1\ndirect\n0.235271 0.000000 0.235271 Li\n0.764729 0.000000 0.764729 Li\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"elements": [
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"Zn",
"Cu"
],
"chemical_system": "Cu-Li-Zn",
"density": 0.3093885529380207,
"density_atomic": 0.005217643652469171,
"volume": 766.6295873055763,
"volume_molar": 115.41878213837222,
"formula_full": "Li2 Zn1 Cu1",
"formula_reduced": "Li2ZnCu",
"formula_anonymous": "ABC2",
"energy": -5.01780661,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:58.328000Z",
"spacegroup": 71
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{
"id": "mp-1096253",
"created_at": "2022-09-04T14:41:59.218476Z",
"structure_string": "Li2 Zn1 Cd1\n1.0\n-5.658673 5.675490 8.000385\n5.658673 -5.675490 8.000385\n5.658673 5.675490 -8.000385\nLi Zn Cd\n2 1 1\ndirect\n0.246062 0.000000 0.246062 Li\n0.753938 0.000000 0.753938 Li\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Zn",
"Cd"
],
"chemical_system": "Cd-Li-Zn",
"density": 0.3097325887238335,
"density_atomic": 0.0038919849514323394,
"volume": 1027.7532030353582,
"volume_molar": 154.73186138049465,
"formula_full": "Li2 Zn1 Cd1",
"formula_reduced": "Li2ZnCd",
"formula_anonymous": "ABC2",
"energy": -2.72686733,
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"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.026000Z",
"spacegroup": 71
},
{
"id": "mp-1095766",
"created_at": "2022-09-04T14:46:16.814372Z",
"structure_string": "Sr1 Mg1 Cd2\n1.0\n-6.776225 6.940191 9.586307\n6.776225 -6.940191 9.586307\n6.776225 6.940191 -9.586307\nSr Mg Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.765423 0.000000 0.765423 Cd\n0.234577 0.000000 0.234577 Cd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Sr",
"density": 0.3100860776937939,
"density_atomic": 0.0022181424134245,
"volume": 1803.3107233293294,
"volume_molar": 271.494775247666,
"formula_full": "Sr1 Mg1 Cd2",
"formula_reduced": "SrMgCd2",
"formula_anonymous": "ABC2",
"energy": -1.09800768,
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"updated_at": "2021-11-28T01:37:26.541000Z",
"spacegroup": 71
},
{
"id": "mp-1097468",
"created_at": "2022-09-04T14:47:58.290428Z",
"structure_string": "Ca1 Sc1 In2\n1.0\n-5.975027 7.097012 9.908508\n5.975027 -7.097012 9.908508\n5.975027 7.097012 -9.908508\nCa Sc In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sc\n0.000000 0.261918 0.261918 In\n0.000000 0.738082 0.738082 In\n",
"nsites": 4,
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"elements": [
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"Sc",
"In"
],
"chemical_system": "Ca-In-Sc",
"density": 0.3108999475524141,
"density_atomic": 0.002379996530566642,
"volume": 1680.6747189029134,
"volume_molar": 253.03149322516944,
"formula_full": "Ca1 Sc1 In2",
"formula_reduced": "CaScIn2",
"formula_anonymous": "ABC2",
"energy": -7.36867419,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:24.594000Z",
"spacegroup": 71
},
{
"id": "mp-1096026",
"created_at": "2022-09-04T14:46:52.316055Z",
"structure_string": "Ca2 Zn1 Sn1\n1.0\n-6.201203 6.348346 8.962368\n6.201203 -6.348346 8.962368\n6.201203 6.348346 -8.962368\nCa Zn Sn\n2 1 1\ndirect\n0.000000 0.258552 0.258552 Ca\n0.000000 0.741448 0.741448 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
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"density": 0.3109466469599636,
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"volume": 1411.299868051699,
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"formula_full": "Ca2 Zn1 Sn1",
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"updated_at": "2021-11-28T01:37:44.184000Z",
"spacegroup": 71
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{
"id": "mp-1206508",
"created_at": "2022-09-04T14:40:42.364501Z",
"structure_string": "Pr2 Mn1 Sb3\n1.0\n9.491250 0.000000 0.000000\n0.000000 9.491250 0.000000\n0.000000 0.000000 41.415966\nPr Mn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243044 Pr\n0.500000 0.500000 0.756956 Pr\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.691121 Sb\n0.500000 0.500000 0.308879 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
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"density": 0.31245840886800474,
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"volume": 3730.9086980623974,
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"formula_full": "Pr2 Mn1 Sb3",
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"spacegroup": 123
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{
"id": "mp-1206091",
"created_at": "2022-09-04T14:46:40.263666Z",
"structure_string": "Nd2 Zn1 Sb3\n1.0\n9.629808 0.000000 0.000000\n0.000000 9.629808 0.000000\n0.000000 0.000000 41.054780\nNd Zn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242978 Nd\n0.500000 0.500000 0.757022 Nd\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.691187 Sb\n0.500000 0.500000 0.308813 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"volume": 3807.141211603386,
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"updated_at": "2021-11-28T01:37:43.456000Z",
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{
"id": "mp-1096552",
"created_at": "2022-09-04T14:43:38.608374Z",
"structure_string": "Li2 Zn1 In1\n1.0\n-5.659438 5.666380 7.984573\n5.659438 -5.666380 7.984573\n5.659438 5.666380 -7.984573\nLi Zn In\n2 1 1\ndirect\n0.000000 0.249083 0.249083 Li\n0.000000 0.750917 0.750917 Li\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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"density": 0.3147053167340577,
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"volume": 1024.2139568015027,
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"formula_full": "Li2 Zn1 In1",
"formula_reduced": "Li2ZnIn",
"formula_anonymous": "ABC2",
"energy": -3.84474231,
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"updated_at": "2021-11-28T01:36:21.128000Z",
"spacegroup": 71
}
]
}