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{
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"results": [
{
"id": "mp-29537",
"created_at": "2022-09-04T14:41:03.536418Z",
"structure_string": "Cl8 O4\n1.0\n-3.965482 3.965482 4.889198\n3.965482 -3.965482 4.889198\n3.965482 3.965482 -4.889198\nCl O\n8 4\ndirect\n0.498341 0.317052 0.181289 Cl\n0.067052 0.385764 0.318711 Cl\n0.067052 0.748341 0.681289 Cl\n0.614236 0.932948 0.681289 Cl\n0.251659 0.932948 0.318711 Cl\n0.135764 0.317052 0.818711 Cl\n0.682948 0.501659 0.818711 Cl\n0.682948 0.864236 0.181289 Cl\n0.219455 0.219455 0.000000 O\n0.969455 0.469455 0.500000 O\n0.530545 0.030545 0.500000 O\n0.780545 0.780545 0.000000 O\n",
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"formula_full": "Cl8 O4",
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"spacegroup": 141
},
{
"id": "mp-1112977",
"created_at": "2022-09-04T14:44:56.595676Z",
"structure_string": "Cs3 Bi1 I6\n1.0\n0.000000 6.715646 6.715646\n6.715646 0.000000 6.715646\n6.715646 6.715646 0.000000\nCs Bi I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Bi\n0.770115 0.229885 0.229885 I\n0.229885 0.229885 0.770115 I\n0.229885 0.770115 0.770115 I\n0.229885 0.770115 0.229885 I\n0.770115 0.229885 0.770115 I\n0.770115 0.770115 0.229885 I\n",
"nsites": 10,
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],
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"density": 3.7531711127779546,
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"volume": 605.7499421523007,
"volume_molar": 36.47911417003012,
"formula_full": "Cs3 Bi1 I6",
"formula_reduced": "Cs3BiI6",
"formula_anonymous": "AB3C6",
"energy": -28.78000459,
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"updated_at": "2021-11-28T01:36:42.670000Z",
"spacegroup": 225
},
{
"id": "mp-865963",
"created_at": "2022-09-04T14:39:22.083153Z",
"structure_string": "Li1 Ga1 Ag2\n1.0\n0.000000 3.200261 3.200261\n3.200261 0.000000 3.200261\n3.200261 3.200261 0.000000\nLi Ga Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"elements": [
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"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Li",
"density": 7.406974800699784,
"density_atomic": 0.061020224146070765,
"volume": 65.55203714795874,
"volume_molar": 9.869089870243913,
"formula_full": "Li1 Ga1 Ag2",
"formula_reduced": "LiGaAg2",
"formula_anonymous": "ABC2",
"energy": -11.51088707,
"energy_per_atom": -2.8777217675,
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"band_gap": 0.0,
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"total_magnetization": 5.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.154000Z",
"spacegroup": 225
},
{
"id": "mp-1097429",
"created_at": "2022-09-04T14:47:58.075799Z",
"structure_string": "Ca1 Sn1 Pd2\n1.0\n-5.011081 5.981352 8.462310\n5.011081 -5.981352 8.462310\n5.011081 5.981352 -8.462310\nCa Sn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.247980 0.247980 Pd\n0.000000 0.752020 0.752020 Pd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Pd-Sn",
"density": 0.6082439802180609,
"density_atomic": 0.003942577918307176,
"volume": 1014.5646028772665,
"volume_molar": 152.74627121600997,
"formula_full": "Ca1 Sn1 Pd2",
"formula_reduced": "CaSnPd2",
"formula_anonymous": "ABC2",
"energy": -11.51053856,
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"total_magnetization": 0.0001612,
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"updated_at": "2021-11-28T01:38:18.783000Z",
"spacegroup": 71
},
{
"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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"elements": [
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"Mn",
"Sb"
],
"chemical_system": "Mn-Pr-Sb",
"density": 0.31245840886800474,
"density_atomic": 0.0016081873038372738,
"volume": 3730.9086980623974,
"volume_molar": 374.46762237400156,
"formula_full": "Pr2 Mn1 Sb3",
"formula_reduced": "Pr2MnSb3",
"formula_anonymous": "AB2C3",
"energy": -17.26462318,
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"band_gap": 0.0945,
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"updated_at": "2021-11-28T01:35:07.279000Z",
"spacegroup": 123
},
{
"id": "mp-1112891",
"created_at": "2022-09-04T14:45:35.854953Z",
"structure_string": "Cs2 In1 As1 I6\n1.0\n0.000000 6.123540 6.123540\n6.123540 0.000000 6.123540\n6.123540 6.123540 0.000000\nCs In As I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.762406 0.237594 0.237594 I\n0.237594 0.237594 0.762406 I\n0.237594 0.762406 0.762406 I\n0.237594 0.762406 0.237594 I\n0.762406 0.237594 0.762406 I\n0.762406 0.762406 0.237594 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"In",
"As",
"I"
],
"chemical_system": "As-Cs-I-In",
"density": 4.400417777922362,
"density_atomic": 0.021775208750699566,
"volume": 459.23784770507575,
"volume_molar": 27.65594961199409,
"formula_full": "Cs2 In1 As1 I6",
"formula_reduced": "Cs2InAsI6",
"formula_anonymous": "ABC2D6",
"energy": -28.77335124,
"energy_per_atom": -2.877335124,
"energy_above_hull": null,
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"energy_uncorrected": -26.49935124,
"band_gap": 0.129,
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"updated_at": "2021-11-28T01:37:06.782000Z",
"spacegroup": 225
},
{
"id": "mp-961703",
"created_at": "2022-09-04T14:41:25.281827Z",
"structure_string": "Na1 Li1 Pt1\n1.0\n0.000000 3.182381 3.182381\n3.182381 0.000000 3.182381\n3.182381 3.182381 0.000000\nNa Li Pt\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Li",
"Pt"
],
"chemical_system": "Li-Na-Pt",
"density": 5.796603676462278,
"density_atomic": 0.0465408960398701,
"volume": 64.45943794098841,
"volume_molar": 12.939460286370558,
"formula_full": "Na1 Li1 Pt1",
"formula_reduced": "NaLiPt",
"formula_anonymous": "ABC",
"energy": -8.63144163,
"energy_per_atom": -2.87714721,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.5526,
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"total_magnetization": 1.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.375000Z",
"spacegroup": 216
},
{
"id": "mp-1094215",
"created_at": "2022-09-04T14:44:55.224339Z",
"structure_string": "Mg3 Sn3\n1.0\n1.705358 5.789478 0.000000\n-1.705358 5.789478 0.000000\n0.000000 2.736616 7.499927\nMg Sn\n3 3\ndirect\n0.988029 0.988029 0.003599 Mg\n0.611414 0.611414 0.275146 Mg\n0.676907 0.676907 0.664744 Mg\n0.332081 0.332081 0.327228 Sn\n0.959246 0.959246 0.615963 Sn\n0.265655 0.265655 0.946652 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Mg-Sn",
"density": 4.810718445480955,
"density_atomic": 0.04051438470849407,
"volume": 148.09554786949698,
"volume_molar": 14.864203919990482,
"formula_full": "Mg3 Sn3",
"formula_reduced": "MgSn",
"formula_anonymous": "AB",
"energy": -17.26253235,
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"energy_above_hull": null,
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"total_magnetization": 3.06e-05,
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"updated_at": "2021-11-28T01:36:43.432000Z",
"spacegroup": 8
},
{
"id": "mp-540645",
"created_at": "2022-09-04T14:42:39.023446Z",
"structure_string": "Hg24 Cl16 O16\n1.0\n9.622635 0.000000 0.000000\n0.000000 11.162626 0.000000\n0.000000 3.839193 11.191676\nHg Cl O\n24 16 16\ndirect\n0.672562 0.423543 0.493553 Hg\n0.172562 0.576457 0.006447 Hg\n0.327438 0.576457 0.506447 Hg\n0.827438 0.423543 0.993553 Hg\n0.554197 0.422773 0.777464 Hg\n0.054197 0.577227 0.722536 Hg\n0.445803 0.577227 0.222536 Hg\n0.945803 0.422773 0.277464 Hg\n0.482362 0.307323 0.076428 Hg\n0.982362 0.692677 0.423572 Hg\n0.517638 0.692677 0.923572 Hg\n0.017638 0.307323 0.576428 Hg\n0.400459 0.221191 0.615176 Hg\n0.900459 0.778809 0.884824 Hg\n0.599541 0.778809 0.384824 Hg\n0.099541 0.221191 0.115176 Hg\n0.385844 0.113810 0.370563 Hg\n0.885844 0.886190 0.129437 Hg\n0.614156 0.886190 0.629437 Hg\n0.114156 0.113810 0.870563 Hg\n0.692275 0.038991 0.867497 Hg\n0.192275 0.961009 0.632503 Hg\n0.307725 0.961009 0.132503 Hg\n0.807725 0.038991 0.367497 Hg\n0.469725 0.138121 0.874176 Cl\n0.969725 0.861879 0.625824 Cl\n0.530275 0.861879 0.125824 Cl\n0.030275 0.138121 0.374176 Cl\n0.729685 0.142972 0.626895 Cl\n0.229685 0.857028 0.873105 Cl\n0.270315 0.857028 0.373105 Cl\n0.770315 0.142972 0.126895 Cl\n0.622211 0.319504 0.314799 Cl\n0.122211 0.680496 0.185201 Cl\n0.377789 0.680496 0.685201 Cl\n0.877789 0.319504 0.814799 Cl\n0.259433 0.378514 0.396956 Cl\n0.759433 0.621486 0.103044 Cl\n0.740567 0.621486 0.603044 Cl\n0.240567 0.378514 0.896956 Cl\n0.385348 0.053171 0.561292 O\n0.885348 0.946829 0.938708 O\n0.614652 0.946829 0.438708 O\n0.114652 0.053171 0.061292 O\n0.351167 0.168132 0.185895 O\n0.851167 0.831868 0.314105 O\n0.648833 0.831868 0.814105 O\n0.148833 0.168132 0.685895 O\n0.488539 0.398985 0.616297 O\n0.988539 0.601015 0.883703 O\n0.511461 0.601015 0.383703 O\n0.011461 0.398985 0.116297 O\n0.605013 0.440010 0.944301 O\n0.105013 0.559990 0.555699 O\n0.394987 0.559990 0.055699 O\n0.894987 0.440010 0.444301 O\n",
"nsites": 56,
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],
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"density": 7.7870382819641835,
"density_atomic": 0.046583542447653684,
"volume": 1202.1412940616885,
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"formula_full": "Hg24 Cl16 O16",
"formula_reduced": "Hg3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy": -161.10946096,
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"updated_at": "2021-11-28T01:36:04.058000Z",
"spacegroup": 14
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{
"id": "mp-1074672",
"created_at": "2022-09-04T14:44:59.483824Z",
"structure_string": "Mg8 Si4\n1.0\n4.158869 0.000000 0.000000\n1.881059 7.895894 0.000000\n2.045091 3.130783 7.266427\nMg Si\n8 4\ndirect\n0.643373 0.651461 0.562656 Mg\n0.356627 0.348539 0.437344 Mg\n0.844551 0.658906 0.160404 Mg\n0.353049 0.932290 0.859643 Mg\n0.500000 0.500000 0.000000 Mg\n0.646951 0.067710 0.140357 Mg\n0.000000 0.000000 0.500000 Mg\n0.155449 0.341094 0.839596 Mg\n0.986030 0.298048 0.203966 Si\n0.013970 0.701952 0.796034 Si\n0.227433 0.785509 0.279607 Si\n0.772567 0.214491 0.720393 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.1349195136255283,
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"volume": 238.61484832492644,
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"formula_full": "Mg8 Si4",
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"updated_at": "2021-11-28T01:36:48.170000Z",
"spacegroup": 2
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{
"id": "mp-1095989",
"created_at": "2022-09-04T14:42:20.502393Z",
"structure_string": "Zn1 In1 Ir2\n1.0\n-5.062151 5.543081 7.836821\n5.062151 -5.543081 7.836821\n5.062151 5.543081 -7.836821\nZn In Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 In\n0.000000 0.246901 0.246901 Ir\n0.000000 0.753099 0.753099 Ir\n",
"nsites": 4,
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"volume": 879.6020626799097,
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"formula_full": "Zn1 In1 Ir2",
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"updated_at": "2021-11-28T01:35:46.117000Z",
"spacegroup": 71
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{
"id": "mp-408",
"created_at": "2022-09-04T14:48:06.141761Z",
"structure_string": "Mg2 Ge1\n1.0\n0.000000 3.212714 3.212714\n3.212714 0.000000 3.212714\n3.212714 3.212714 0.000000\nMg Ge\n2 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Ge\n",
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"updated_at": "2021-11-28T01:38:27.716000Z",
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]
}