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{
"id": "jvasp-88113",
"created_at": "2022-09-04T14:36:15.505994Z",
"updated_at": "2022-09-04T14:36:15.506024Z",
"structure_string": "P4 Au4 Cl4 F12\n1.0\n4.613576 0.000000 0.000000\n0.000000 5.396682 0.000000\n0.000000 0.000000 18.061462\nP Au Cl F\n4 4 4 12\ndirect\n0.506249 0.750000 0.352409 P\n0.006249 0.250000 0.147591 P\n0.993752 0.750000 0.852409 P\n0.493752 0.250000 0.647591 P\n0.150929 0.250000 0.031411 Au\n0.650930 0.750000 0.468589 Au\n0.849071 0.750000 0.968589 Au\n0.349071 0.250000 0.531411 Au\n0.372821 0.250000 0.917221 Cl\n0.627180 0.750000 0.082779 Cl\n0.127179 0.250000 0.417221 Cl\n0.872822 0.750000 0.582779 Cl\n0.179855 0.750000 0.329482 F\n0.116022 0.471037 0.196104 F\n0.679855 0.250000 0.170518 F\n0.383978 0.028963 0.696104 F\n0.383978 0.471037 0.696104 F\n0.616022 0.528963 0.303896 F\n0.616022 0.971037 0.303896 F\n0.820146 0.250000 0.670518 F\n0.320146 0.750000 0.829482 F\n0.883979 0.528963 0.803896 F\n0.883979 0.971037 0.803896 F\n0.116022 0.028963 0.196104 F\n",
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{
"id": "jvasp-95306",
"created_at": "2022-09-04T14:36:17.310342Z",
"updated_at": "2022-09-04T14:36:17.310367Z",
"structure_string": "Ba4 Sr2 U2 O12\n1.0\n6.289890 0.000000 -0.025304\n0.000000 6.334720 0.000000\n0.001489 0.000000 8.888867\nBa Sr U O\n4 2 2 12\ndirect\n0.491512 0.533882 0.249210 Ba\n0.008488 0.033882 0.250790 Ba\n0.991512 0.966118 0.749210 Ba\n0.508488 0.466118 0.750791 Ba\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.689517 0.733965 0.551050 O\n0.810483 0.233965 0.948951 O\n0.912750 0.471134 0.227452 O\n0.265134 0.307706 0.042686 O\n0.234866 0.807706 0.457314 O\n0.734866 0.692294 0.957314 O\n0.765134 0.192294 0.542687 O\n0.412750 0.028866 0.727452 O\n0.087250 0.528866 0.772549 O\n0.587250 0.971134 0.272549 O\n0.189517 0.766035 0.051050 O\n0.310483 0.266035 0.448951 O\n",
"nsites": 20,
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"density_atomic": 0.05646935419776286,
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"volume_molar": 10.664440643166728,
"formula_full": "Ba4 Sr2 U2 O12",
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"spacegroup": 14
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{
"id": "jvasp-86083",
"created_at": "2022-09-04T14:36:18.002525Z",
"updated_at": "2022-09-04T14:36:18.002550Z",
"structure_string": "La1 Ni2 B2 C1\n1.0\n3.581686 -0.000000 -1.290565\n-0.465021 3.551370 -1.290565\n-0.010665 -0.012153 5.585783\nLa Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.250001 0.750001 0.500001 Ni\n0.750002 0.250000 0.500001 Ni\n0.348331 0.348330 0.696659 B\n0.651672 0.651671 0.303343 B\n0.500001 0.500000 0.000001 C\n",
"nsites": 6,
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"elements": [
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"C"
],
"chemical_system": "B-C-La-Ni",
"density": 6.78663523853552,
"density_atomic": 0.08458065417551491,
"volume": 70.93820754269986,
"volume_molar": 7.119997851403871,
"formula_full": "La1 Ni2 B2 C1",
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},
{
"id": "jvasp-102091",
"created_at": "2022-09-04T14:36:33.107802Z",
"updated_at": "2022-09-04T14:36:33.107815Z",
"structure_string": "Rb2 In1 Sb1 Cl6\n1.0\n6.796624 -0.000000 3.924033\n2.265542 6.407919 3.924033\n-0.000000 -0.000000 7.848065\nRb In Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.760300 0.239700 0.239700 Cl\n0.239700 0.239700 0.760301 Cl\n0.239699 0.760300 0.760300 Cl\n0.239699 0.760300 0.239700 Cl\n0.760300 0.239700 0.760301 Cl\n0.760299 0.760300 0.239700 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-In-Rb-Sb",
"density": 3.0132151146436095,
"density_atomic": 0.029256822075518604,
"volume": 341.800622575743,
"volume_molar": 20.58371461006758,
"formula_full": "Rb2 In1 Sb1 Cl6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-105605",
"created_at": "2022-09-04T14:36:32.587671Z",
"updated_at": "2022-09-04T14:36:32.587696Z",
"structure_string": "K2 Pr1 Cu1 Cl6\n1.0\n6.407125 0.000000 3.699156\n2.135708 6.040696 3.699156\n-0.000000 -0.000000 7.398310\nK Pr Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750001 0.750001 0.750000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.239433 0.239433 0.760567 Cl\n0.239433 0.760568 0.760568 Cl\n0.760568 0.760568 0.239433 Cl\n0.239433 0.760568 0.239433 Cl\n0.760568 0.239433 0.760568 Cl\n0.760568 0.239433 0.239433 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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],
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"density": 2.872728367027059,
"density_atomic": 0.03492346269156409,
"volume": 286.34044935113326,
"volume_molar": 17.24382491274175,
"formula_full": "K2 Pr1 Cu1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-100943",
"created_at": "2022-09-04T14:36:36.442598Z",
"updated_at": "2022-09-04T14:36:36.442633Z",
"structure_string": "Mg1 Ga1 Cu3 Se4\n1.0\n5.812886 -0.000000 0.000000\n0.000000 5.812886 0.000000\n-0.000000 -0.000000 5.812886\nMg Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n-0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 -0.000000 Cu\n0.246350 0.246350 0.246350 Se\n0.753651 0.753651 0.246350 Se\n0.246350 0.753651 0.753651 Se\n0.753651 0.246350 0.753651 Se\n",
"nsites": 9,
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"elements": [
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],
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"density": 5.07681141231788,
"density_atomic": 0.04582126681959269,
"volume": 196.41534651223773,
"volume_molar": 13.142676268009676,
"formula_full": "Mg1 Ga1 Cu3 Se4",
"formula_reduced": "MgGaCu3Se4",
"formula_anonymous": "ABC3D4",
"energy_above_hull": 0.3577329101851853,
"spacegroup": 215
},
{
"id": "jvasp-99729",
"created_at": "2022-09-04T14:36:32.918862Z",
"updated_at": "2022-09-04T14:36:32.918891Z",
"structure_string": "Rb2 Tl1 Hg1 Br6\n1.0\n6.933829 0.000000 4.003248\n2.311276 6.537277 4.003248\n0.000000 0.000000 8.006497\nRb Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746004 0.253997 0.253997 Br\n0.253997 0.253997 0.746004 Br\n0.253997 0.746004 0.746004 Br\n0.253997 0.746004 0.253997 Br\n0.746004 0.253997 0.746004 Br\n0.746004 0.746004 0.253997 Br\n",
"nsites": 10,
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"elements": [
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"Hg",
"Br"
],
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"density": 4.828653203199095,
"density_atomic": 0.027554176772977376,
"volume": 362.92138510946506,
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"formula_full": "Rb2 Tl1 Hg1 Br6",
"formula_reduced": "Rb2TlHgBr6",
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"spacegroup": 225
},
{
"id": "jvasp-99440",
"created_at": "2022-09-04T14:36:31.468323Z",
"updated_at": "2022-09-04T14:36:31.468352Z",
"structure_string": "Y2 Fe4 Si2 C2\n1.0\n5.560066 -0.011203 0.000000\n-4.290892 3.535917 0.000000\n0.000000 -0.000000 6.732878\nY Fe Si C\n2 4 2 2\ndirect\n0.550535 0.449468 0.250000 Y\n0.449468 0.550534 0.750000 Y\n0.835141 0.164861 0.062190 Fe\n0.164861 0.835141 0.937810 Fe\n0.164861 0.835141 0.562190 Fe\n0.835141 0.164861 0.437810 Fe\n0.270537 0.729465 0.250000 Si\n0.729466 0.270536 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.05370546038656,
"density_atomic": 0.07573217813930076,
"volume": 132.04426765074857,
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"formula_full": "Y2 Fe4 Si2 C2",
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},
{
"id": "jvasp-43339",
"created_at": "2022-09-04T14:36:13.550819Z",
"updated_at": "2022-09-04T14:36:13.550844Z",
"structure_string": "Ti2 Mn2 P4 O16\n1.0\n0.000000 4.919300 -0.021766\n5.914568 0.000000 0.000000\n0.000000 -0.093375 -9.950356\nTi Mn P O\n2 2 4 16\ndirect\n0.554199 0.250000 0.224263 Ti\n0.445802 0.750000 0.775738 Ti\n0.058070 0.750000 0.274031 Mn\n0.941931 0.250000 0.725970 Mn\n0.581779 0.750000 0.090575 P\n0.132791 0.250000 0.403553 P\n0.867210 0.750000 0.596448 P\n0.418222 0.250000 0.909426 P\n0.279903 0.042023 0.837224 O\n0.279903 0.457978 0.837224 O\n0.712009 0.550604 0.668187 O\n0.712009 0.949397 0.668187 O\n0.167753 0.750000 0.641469 O\n0.157565 0.250000 0.553914 O\n0.842436 0.750000 0.446086 O\n0.720098 0.542023 0.162777 O\n0.287992 0.449397 0.331814 O\n0.287992 0.050603 0.331814 O\n0.723278 0.250000 0.894517 O\n0.720098 0.957978 0.162777 O\n0.276723 0.750000 0.105484 O\n0.342177 0.250000 0.060487 O\n0.832248 0.250000 0.358532 O\n0.657824 0.750000 0.939514 O\n",
"nsites": 24,
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],
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"density_atomic": 0.08289498417186807,
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{
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"created_at": "2022-09-04T14:36:32.794495Z",
"updated_at": "2022-09-04T14:36:32.794529Z",
"structure_string": "Mn2 Cu1 Ni1 Sb2\n1.0\n4.069143 0.003950 6.136374\n1.852639 3.622937 6.136374\n0.006450 0.003950 7.362947\nMn Cu Ni Sb\n2 1 1 2\ndirect\n0.252826 0.252826 0.252826 Mn\n0.747412 0.747413 0.747412 Mn\n0.875441 0.875442 0.875441 Cu\n0.374438 0.374439 0.374438 Ni\n0.002311 0.002311 0.002311 Sb\n0.497570 0.497571 0.497570 Sb\n",
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"formula_full": "Mn2 Cu1 Ni1 Sb2",
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{
"id": "jvasp-100356",
"created_at": "2022-09-04T14:36:31.446462Z",
"updated_at": "2022-09-04T14:36:31.446482Z",
"structure_string": "Rb1 Li1 Zn1 S2\n1.0\n3.827374 -0.015962 -6.250551\n-0.317603 3.814207 -6.250551\n0.014749 0.015962 7.329253\nRb Li Zn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500001 Li\n0.749999 0.250000 0.500000 Zn\n0.650539 0.650540 0.000001 S\n0.349461 0.349461 0.000000 S\n",
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},
{
"id": "jvasp-42677",
"created_at": "2022-09-04T14:36:17.902213Z",
"updated_at": "2022-09-04T14:36:17.902229Z",
"structure_string": "Li5 Fe5 Co2 O12\n1.0\n5.005573 0.182492 -0.126308\n2.349191 4.423840 0.126308\n-0.661511 1.056211 9.548827\nLi Fe Co O\n5 5 2 12\ndirect\n0.166486 0.662332 0.506376 Li\n0.325933 0.844539 0.992660 Li\n0.662332 0.166485 0.993625 Li\n0.844540 0.325933 0.507341 Li\n0.914662 0.914661 0.750000 Li\n0.073891 0.073891 0.250000 Fe\n0.995087 0.512133 0.993814 Fe\n0.512134 0.995087 0.506186 Fe\n0.421520 0.421520 0.250000 Fe\n0.572494 0.572493 0.750000 Fe\n0.752896 0.752896 0.250000 Co\n0.253000 0.252999 0.750000 Co\n0.787773 0.037701 0.382749 O\n0.950303 0.235913 0.877708 O\n0.235914 0.950303 0.622293 O\n0.146190 0.354283 0.377407 O\n0.354283 0.146190 0.122593 O\n0.277464 0.546040 0.876789 O\n0.546041 0.277464 0.623212 O\n0.459371 0.717864 0.377710 O\n0.717864 0.459371 0.122290 O\n0.632797 0.859320 0.875662 O\n0.859321 0.632797 0.624338 O\n0.037701 0.787773 0.117252 O\n",
"nsites": 24,
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],
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"formula_full": "Li5 Fe5 Co2 O12",
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}
]
}