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{
"id": "jvasp-122877",
"created_at": "2022-09-04T14:38:52.604502Z",
"updated_at": "2022-09-04T14:38:52.604527Z",
"structure_string": "Nd1 Sm3\n1.0\n1.812841 -3.139933 -0.000000\n1.812841 3.139933 0.000000\n0.000000 -0.000000 11.658334\nNd Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Sm\n0.333333 0.666667 0.251545 Sm\n0.666667 0.333333 0.748454 Sm\n",
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{
"id": "jvasp-118783",
"created_at": "2022-09-04T14:38:50.151285Z",
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"structure_string": "Na2 F2\n1.0\n5.604760 0.526424 0.657235\n0.206626 -3.171746 0.778005\n-0.678148 0.889531 -3.075117\nNa F\n2 2\ndirect\n0.070477 0.102978 0.122152 Na\n0.570477 0.603076 0.122243 Na\n0.820484 0.352997 0.622236 F\n0.320481 0.852976 0.622218 F\n",
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{
"id": "jvasp-117177",
"created_at": "2022-09-04T14:38:48.907111Z",
"updated_at": "2022-09-04T14:38:48.907128Z",
"structure_string": "Sm8 Sb20\n1.0\n4.257145 0.000000 0.000000\n-0.000000 13.125642 2.819352\n0.000000 0.056415 14.974666\nSm Sb\n8 20\ndirect\n0.250000 0.668725 0.577861 Sm\n0.750001 0.331275 0.422139 Sm\n0.250000 0.391557 0.771489 Sm\n0.750001 0.608443 0.228511 Sm\n0.250000 0.951918 0.362671 Sm\n0.750001 0.048081 0.637330 Sm\n0.250000 0.662275 0.855223 Sm\n0.750001 0.337724 0.144777 Sm\n0.750001 0.287049 0.650510 Sb\n0.250000 0.140278 0.778776 Sb\n0.750001 0.859722 0.221224 Sb\n0.750001 0.856469 0.519864 Sb\n0.750001 0.574595 0.734913 Sb\n0.250000 0.143531 0.480136 Sb\n0.250000 0.712951 0.349490 Sb\n0.250000 0.425405 0.265087 Sb\n0.750001 0.848886 0.825692 Sb\n0.750001 0.580800 0.024510 Sb\n0.750001 0.138665 0.322364 Sb\n0.250000 0.861334 0.677636 Sb\n0.250000 0.970640 0.099128 Sb\n0.250000 0.419200 0.975490 Sb\n0.750001 0.279373 0.940213 Sb\n0.250000 0.720627 0.059787 Sb\n0.750001 0.575234 0.448035 Sb\n0.250000 0.424766 0.551966 Sb\n0.250000 0.151113 0.174308 Sb\n0.750001 0.029359 0.900872 Sb\n",
"nsites": 28,
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"density": 7.22564768556524,
"density_atomic": 0.033489870724971074,
"volume": 836.0736961317185,
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"formula_full": "Sm8 Sb20",
"formula_reduced": "Sm2Sb5",
"formula_anonymous": "A2B5",
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"spacegroup": 11
},
{
"id": "jvasp-117847",
"created_at": "2022-09-04T14:38:53.722643Z",
"updated_at": "2022-09-04T14:38:53.722667Z",
"structure_string": "P1 Br3\n1.0\n6.647311 0.000000 0.000000\n-3.323656 5.756740 -0.000000\n0.000000 -0.000000 3.529070\nP Br\n1 3\ndirect\n0.000000 0.000000 0.000000 P\n0.350143 0.000000 0.000000 Br\n1.000000 0.350143 0.000000 Br\n0.649856 0.649857 0.000000 Br\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Br-P",
"density": 3.328370192292937,
"density_atomic": 0.029619457866133476,
"volume": 135.04636101302688,
"volume_molar": 20.331704878655604,
"formula_full": "P1 Br3",
"formula_reduced": "PBr3",
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"spacegroup": 189
},
{
"id": "jvasp-123673",
"created_at": "2022-09-04T14:38:52.665037Z",
"updated_at": "2022-09-04T14:38:52.665074Z",
"structure_string": "Ir1 Se2\n1.0\n1.862071 -3.221516 -0.013289\n1.858880 3.219674 0.000000\n0.023154 -0.013368 5.162128\nIr Se\n1 2\ndirect\n0.000000 0.333338 0.166667 Ir\n0.665505 0.666082 0.422060 Se\n0.334494 0.000576 0.911273 Se\n",
"nsites": 3,
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"elements": [
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"density": 9.398512052587844,
"density_atomic": 0.04849458572056079,
"volume": 61.86257610873984,
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"formula_full": "Ir1 Se2",
"formula_reduced": "IrSe2",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 164
},
{
"id": "jvasp-118392",
"created_at": "2022-09-04T14:38:50.163263Z",
"updated_at": "2022-09-04T14:38:50.163296Z",
"structure_string": "Ge2 P2\n1.0\n5.230820 -1.001428 0.105493\n-3.548119 -4.837670 -0.412999\n-1.576824 -1.492942 -3.062809\nGe P\n2 2\ndirect\n0.083942 0.156195 0.026670 Ge\n0.616488 0.259191 0.690689 Ge\n0.529815 0.538436 0.868194 P\n0.170616 0.876945 0.849174 P\n",
"nsites": 4,
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"elements": [
"Ge",
"P"
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"density": 4.083717966404873,
"density_atomic": 0.04746999616967833,
"volume": 84.26375232267277,
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"formula_full": "Ge2 P2",
"formula_reduced": "GeP",
"formula_anonymous": "AB",
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"spacegroup": 12
},
{
"id": "jvasp-121292",
"created_at": "2022-09-04T14:38:50.109164Z",
"updated_at": "2022-09-04T14:38:50.109188Z",
"structure_string": "Au1 Br2\n1.0\n6.399399 -0.148431 0.636865\n2.069275 -5.953274 0.982484\n-0.559769 2.954428 -2.758204\nAu Br\n1 2\ndirect\n0.965326 0.064222 0.147837 Au\n0.235092 0.485606 0.817440 Br\n0.695578 0.642776 0.478122 Br\n",
"nsites": 3,
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"Br"
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"density": 6.769903791091073,
"density_atomic": 0.03428157479663054,
"volume": 87.5105655967375,
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"formula_full": "Au1 Br2",
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"formula_anonymous": "AB2",
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"spacegroup": 2
},
{
"id": "jvasp-117858",
"created_at": "2022-09-04T14:38:53.003326Z",
"updated_at": "2022-09-04T14:38:53.003366Z",
"structure_string": "Pb2 Br2\n1.0\n6.065762 -0.075422 -1.430957\n-2.287997 -3.023995 0.721456\n1.894125 -3.787432 -6.779521\nPb Br\n2 2\ndirect\n0.174097 0.376168 0.616685 Pb\n0.674233 0.376481 0.116552 Pb\n0.039502 0.144026 0.251337 Br\n0.539488 0.144151 0.751314 Br\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Br-Pb",
"density": 7.854123439909183,
"density_atomic": 0.0329487829621976,
"volume": 121.40053866600266,
"volume_molar": 18.277278304662264,
"formula_full": "Pb2 Br2",
"formula_reduced": "PbBr",
"formula_anonymous": "AB",
"energy_above_hull": 2.520500000002812e-05,
"spacegroup": 38
},
{
"id": "jvasp-123344",
"created_at": "2022-09-04T14:38:53.135113Z",
"updated_at": "2022-09-04T14:38:53.135137Z",
"structure_string": "Ag3 N1\n1.0\n3.941051 0.000000 -0.000000\n-0.000000 3.941051 -0.000000\n0.000000 0.000000 3.941051\nAg N\n3 1\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
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"N"
],
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"density": 9.158617187915942,
"density_atomic": 0.06534672493680795,
"volume": 61.21194296834475,
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"formula_full": "Ag3 N1",
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"spacegroup": 221
},
{
"id": "jvasp-118529",
"created_at": "2022-09-04T14:38:53.011125Z",
"updated_at": "2022-09-04T14:38:53.011150Z",
"structure_string": "Hf2 O2\n1.0\n3.086453 0.445265 0.273987\n-2.281904 -5.726305 -0.525323\n0.262656 0.182284 -3.194591\nHf O\n2 2\ndirect\n0.154969 -0.001634 0.204680 Hf\n0.151838 0.494587 0.705496 Hf\n0.542822 0.385733 0.205824 O\n0.911523 0.755374 0.705264 O\n",
"nsites": 4,
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"O"
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"volume": 53.74747767390979,
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"formula_full": "Hf2 O2",
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"formula_anonymous": "AB",
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"spacegroup": 25
},
{
"id": "jvasp-120000",
"created_at": "2022-09-04T14:38:52.602394Z",
"updated_at": "2022-09-04T14:38:52.602411Z",
"structure_string": "Bi1 O3\n1.0\n3.882863 0.139239 0.796281\n0.828400 -4.837596 1.141127\n-1.621411 1.022611 -3.491008\nBi O\n1 3\ndirect\n0.478505 0.708454 0.477045 Bi\n0.185136 0.813610 0.876454 O\n0.806531 0.377480 0.819359 O\n0.594859 0.265365 -0.081938 O\n",
"nsites": 4,
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"density": 7.672543792315297,
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"volume": 55.616887453620535,
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"formula_full": "Bi1 O3",
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},
{
"id": "jvasp-118169",
"created_at": "2022-09-04T14:38:49.350028Z",
"updated_at": "2022-09-04T14:38:49.350049Z",
"structure_string": "Al2 As1\n1.0\n4.810166 0.000000 1.156455\n0.000000 2.720014 0.000000\n1.445122 0.000000 4.733378\nAl As\n2 1\ndirect\n0.132843 0.000000 -0.200035 Al\n-0.199514 0.000000 0.466698 Al\n0.466671 0.000000 0.133336 As\n",
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"formula_full": "Al2 As1",
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"spacegroup": 191
}
]
}