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{
"id": "jvasp-80392",
"created_at": "2022-09-04T14:36:52.334940Z",
"updated_at": "2022-09-04T14:36:52.334969Z",
"structure_string": "Sr1 Ca1 Mg2\n1.0\n-11.778713 0.000000 -6.800444\n-7.682215 0.321369 -0.294900\n-6.638471 3.273523 -2.102718\nSr Ca Mg\n1 1 2\ndirect\n0.500000 0.000000 -0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.757038 0.000000 -0.000000 Mg\n0.242962 0.000000 -0.000000 Mg\n",
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{
"id": "jvasp-66259",
"created_at": "2022-09-04T14:36:00.773190Z",
"updated_at": "2022-09-04T14:36:00.773219Z",
"structure_string": "Ba1 Ca1 Pb1\n1.0\n0.000000 3.956086 3.956086\n3.956086 -0.000000 3.956086\n3.956086 3.956086 0.000000\nBa Ca Pb\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.000000 0.000000 0.000000 Ca\n0.500001 0.500001 0.500001 Pb\n",
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{
"id": "jvasp-2676",
"created_at": "2022-09-04T14:36:51.977787Z",
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"structure_string": "Mg1 Pd1 F6\n1.0\n4.420844 0.027285 3.069558\n1.620109 4.113375 3.069558\n0.039808 0.027286 5.381865\nMg Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Pd\n0.392889 0.096589 0.757547 F\n0.096589 0.757549 0.392888 F\n0.242452 0.607113 0.903410 F\n0.903411 0.242452 0.607111 F\n0.607111 0.903412 0.242452 F\n0.757547 0.392888 0.096590 F\n",
"nsites": 8,
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"elements": [
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"chemical_system": "F-Mg-Pd",
"density": 4.193803042759478,
"density_atomic": 0.08256340310555044,
"volume": 96.89523080550188,
"volume_molar": 7.293958986042757,
"formula_full": "Mg1 Pd1 F6",
"formula_reduced": "MgPdF6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 148
},
{
"id": "jvasp-69019",
"created_at": "2022-09-04T14:36:09.374016Z",
"updated_at": "2022-09-04T14:36:09.374043Z",
"structure_string": "Ba2 Sn1 Te1\n1.0\n-0.000000 4.253634 4.253634\n4.253634 -0.000000 4.253634\n4.253634 4.253634 -0.000000\nBa Sn Te\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Te\n",
"nsites": 4,
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"elements": [
"Ba",
"Sn",
"Te"
],
"chemical_system": "Ba-Sn-Te",
"density": 5.620131264296862,
"density_atomic": 0.025986610648696385,
"volume": 153.92542159785887,
"volume_molar": 23.17401388511626,
"formula_full": "Ba2 Sn1 Te1",
"formula_reduced": "Ba2SnTe",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-108101",
"created_at": "2022-09-04T14:36:15.943944Z",
"updated_at": "2022-09-04T14:36:15.943971Z",
"structure_string": "Mg2 Zn2 Cu2\n1.0\n4.385960 -0.008159 -2.475905\n-1.474534 4.104985 -2.518266\n0.006470 0.008159 5.036537\nMg Zn Cu\n2 2 2\ndirect\n0.121920 0.871920 0.250001 Mg\n0.878081 0.128081 0.750001 Mg\n0.500001 0.500001 0.500001 Zn\n0.500000 -0.000000 0.000000 Zn\n0.500001 0.500000 0.000001 Cu\n0.000001 0.500001 0.500001 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "Cu-Mg-Zn",
"density": 5.605320204201625,
"density_atomic": 0.06607600277875407,
"volume": 90.80452430045037,
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"formula_full": "Mg2 Zn2 Cu2",
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"spacegroup": 74
},
{
"id": "jvasp-94746",
"created_at": "2022-09-04T14:36:11.138551Z",
"updated_at": "2022-09-04T14:36:11.138564Z",
"structure_string": "Mg6 Al1 Cd1\n1.0\n6.239797 -0.022038 0.000000\n-3.138983 5.392803 0.000000\n0.000000 0.000000 5.151614\nMg Al Cd\n6 1 1\ndirect\n0.163858 0.838572 0.250000 Mg\n0.661428 0.336142 0.250000 Mg\n0.665575 0.834424 0.250000 Mg\n0.334747 0.658387 0.749999 Mg\n0.841613 0.165252 0.749999 Mg\n0.834057 0.665943 0.749999 Mg\n0.158443 0.341557 0.250000 Al\n0.340281 0.159719 0.749999 Cd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-Cd-Mg",
"density": 2.7377786903018775,
"density_atomic": 0.04624399945207979,
"volume": 172.99541767121542,
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"formula_full": "Mg6 Al1 Cd1",
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"spacegroup": 38
},
{
"id": "jvasp-64393",
"created_at": "2022-09-04T14:36:02.450628Z",
"updated_at": "2022-09-04T14:36:02.450663Z",
"structure_string": "Ba1 Na1 In1\n1.0\n-0.000000 4.062557 4.062557\n4.062557 0.000000 4.062557\n4.062557 4.062557 0.000000\nBa Na In\n1 1 1\ndirect\n0.750001 0.750001 0.750001 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.022371384222552602,
"volume": 134.09988269638222,
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"formula_full": "Ba1 Na1 In1",
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"spacegroup": 216
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{
"id": "jvasp-91871",
"created_at": "2022-09-04T14:36:06.724705Z",
"updated_at": "2022-09-04T14:36:06.724713Z",
"structure_string": "Sr1 Mg7\n1.0\n6.832477 -0.000000 0.000000\n-3.416239 5.917098 -0.000000\n-0.000000 0.000000 5.248951\nSr Mg\n1 7\ndirect\n0.166667 0.333333 0.250000 Sr\n0.177901 0.838950 0.250000 Mg\n0.661051 0.322099 0.250000 Mg\n0.661051 0.838950 0.250000 Mg\n0.343686 0.156314 0.750000 Mg\n0.343686 0.687372 0.750000 Mg\n0.812629 0.156314 0.750000 Mg\n0.833333 0.666667 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mg-Sr",
"density": 2.016957452392101,
"density_atomic": 0.037699060547989424,
"volume": 212.20687952731114,
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"formula_full": "Sr1 Mg7",
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"formula_anonymous": "AB7",
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"spacegroup": 187
},
{
"id": "jvasp-2547",
"created_at": "2022-09-04T14:36:42.632445Z",
"updated_at": "2022-09-04T14:36:42.632462Z",
"structure_string": "Na4 Ag2 Sb2\n1.0\n5.782931 0.000000 0.000000\n0.000000 5.980356 -0.967970\n0.000000 0.004495 6.058185\nNa Ag Sb\n4 2 2\ndirect\n0.250000 0.668789 0.026471 Na\n0.750000 0.331211 0.973529 Na\n0.250000 0.026470 0.668788 Na\n0.750000 0.973530 0.331211 Na\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.250000 0.205231 0.205231 Sb\n0.750000 0.794769 0.794768 Sb\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.368182435879919,
"density_atomic": 0.038178622473755364,
"volume": 209.5413475302661,
"volume_molar": 15.773593623341759,
"formula_full": "Na4 Ag2 Sb2",
"formula_reduced": "Na2AgSb",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-93185",
"created_at": "2022-09-04T14:36:05.714844Z",
"updated_at": "2022-09-04T14:36:05.714869Z",
"structure_string": "K1 Sr1 Mg6\n1.0\n7.179241 0.231739 0.000000\n-3.388928 6.333274 0.000000\n0.000000 0.000000 5.347026\nK Sr Mg\n1 1 6\ndirect\n0.099959 0.400041 0.250000 K\n0.402042 0.097958 0.750001 Sr\n0.042535 0.877463 0.250000 Mg\n0.622537 0.457464 0.250000 Mg\n0.589261 0.910738 0.250000 Mg\n0.465170 0.625800 0.750001 Mg\n0.874200 0.034830 0.750001 Mg\n0.904296 0.595703 0.750001 Mg\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.829937150006322,
"density_atomic": 0.03234696852807265,
"volume": 247.31838450509255,
"volume_molar": 18.61732655031838,
"formula_full": "K1 Sr1 Mg6",
"formula_reduced": "KSrMg6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-13017",
"created_at": "2022-09-04T14:37:03.774211Z",
"updated_at": "2022-09-04T14:37:03.774221Z",
"structure_string": "Ga2 Cu2 Cl8\n1.0\n5.302701 0.000000 -0.000000\n0.000000 5.302701 -0.000000\n0.000000 0.000000 10.343601\nGa Cu Cl\n2 2 8\ndirect\n0.500000 0.000000 0.750000 Ga\n0.000000 0.500000 0.250000 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.263549 0.750961 0.627571 Cl\n0.750961 0.736451 0.372429 Cl\n0.249038 0.263549 0.372429 Cl\n0.736451 0.750961 0.872429 Cl\n0.263549 0.249038 0.872429 Cl\n0.736451 0.249038 0.627571 Cl\n0.750961 0.263549 0.127571 Cl\n0.249038 0.736451 0.127571 Cl\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
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"volume": 290.84797105350765,
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"formula_full": "Ga2 Cu2 Cl8",
"formula_reduced": "GaCuCl4",
"formula_anonymous": "ABC4",
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"spacegroup": 112
},
{
"id": "jvasp-12483",
"created_at": "2022-09-04T14:38:10.046929Z",
"updated_at": "2022-09-04T14:38:10.046948Z",
"structure_string": "Pb4 I4 Cl4\n1.0\n4.644140 -0.000000 0.000000\n0.000000 8.182603 0.000000\n0.000000 0.000000 9.666920\nPb I Cl\n4 4 4\ndirect\n0.250000 0.717527 0.616399 Pb\n0.750000 0.282473 0.383601 Pb\n0.250000 0.217527 0.883601 Pb\n0.750000 0.782473 0.116399 Pb\n0.250000 0.467996 0.169970 I\n0.750000 0.032003 0.669970 I\n0.250000 0.967996 0.330030 I\n0.750000 0.532003 0.830030 I\n0.750000 0.639852 0.438591 Cl\n0.250000 0.860147 0.938591 Cl\n0.750000 0.139852 0.061409 Cl\n0.250000 0.360147 0.561409 Cl\n",
"nsites": 12,
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],
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"density": 6.6819952940102985,
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"volume": 367.3541146243804,
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"formula_full": "Pb4 I4 Cl4",
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"formula_anonymous": "ABC",
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"spacegroup": 62
}
]
}