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{
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{
"id": "jvasp-97389",
"created_at": "2022-09-04T14:35:51.348805Z",
"updated_at": "2022-09-04T14:35:51.348828Z",
"structure_string": "Al4 Fe4 P4 O20\n1.0\n5.480674 0.006217 0.000007\n-1.055706 7.100451 -0.000014\n0.000017 -0.000018 10.477460\nAl Fe P O\n4 4 4 20\ndirect\n0.546324 0.360085 0.174596 Al\n0.953676 0.639916 0.674597 Al\n0.046323 0.360084 0.325403 Al\n0.453677 0.639915 0.825405 Al\n0.102320 0.016837 0.142019 Fe\n0.897679 0.983164 0.857982 Fe\n0.602318 0.016837 0.357981 Fe\n0.397681 0.983163 0.642019 Fe\n0.441624 0.221794 0.901852 P\n0.558374 0.778206 0.098149 P\n0.941626 0.221793 0.598148 P\n0.058373 0.778207 0.401852 P\n0.603607 0.607711 0.179230 O\n0.396391 0.392289 0.820771 O\n0.896392 0.392288 0.679229 O\n0.103606 0.607712 0.320771 O\n0.691425 0.117756 0.548116 O\n0.259824 0.727616 0.715013 O\n0.240176 0.272385 0.215014 O\n0.108281 0.288187 0.482791 O\n0.391718 0.711812 0.982792 O\n0.891718 0.711813 0.517209 O\n0.608281 0.288188 0.017209 O\n0.429436 0.913971 0.180864 O\n0.070565 0.086029 0.680862 O\n0.570564 0.086029 0.819137 O\n0.929435 0.913971 0.319139 O\n0.191423 0.117756 0.951884 O\n0.308574 0.882244 0.451885 O\n0.808575 0.882244 0.048117 O\n0.759825 0.727615 0.784986 O\n0.740175 0.272384 0.284987 O\n",
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"formula_full": "Al4 Fe4 P4 O20",
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{
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"updated_at": "2022-09-04T14:37:33.798219Z",
"structure_string": "Al1 Fe1 Rh2\n1.0\n0.000000 3.002346 3.002346\n3.002346 0.000000 3.002346\n3.002346 3.002346 0.000000\nAl Fe Rh\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Al\n0.750001 0.750001 0.750001 Fe\n0.000000 0.000000 0.000000 Rh\n0.500002 0.500002 0.500002 Rh\n",
"nsites": 4,
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"elements": [
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"volume": 54.12678309271145,
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"formula_full": "Al1 Fe1 Rh2",
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"spacegroup": 225
},
{
"id": "jvasp-59898",
"created_at": "2022-09-04T14:37:15.793172Z",
"updated_at": "2022-09-04T14:37:15.793196Z",
"structure_string": "Al2 Fe4 S8\n1.0\n6.837279 -0.024346 -0.046675\n-0.253183 6.832703 0.044616\n-3.294719 -3.400048 4.933359\nAl Fe S\n2 4 8\ndirect\n0.007490 0.027654 0.020147 Al\n0.007505 0.487385 0.479892 Al\n0.979156 -0.009755 0.488875 Fe\n0.510513 -0.041457 0.448011 Fe\n0.501389 -0.009720 0.011116 Fe\n0.510504 0.562449 0.051942 Fe\n0.752815 0.775335 0.022528 S\n0.769886 0.748910 0.520981 S\n0.752796 0.230268 0.477459 S\n0.738053 0.237862 0.000276 S\n0.252205 0.786856 0.534673 S\n0.237572 0.237802 0.499762 S\n0.227938 0.748937 -0.020992 S\n0.252152 0.217479 -0.034706 S\n",
"nsites": 14,
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"elements": [
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"Fe",
"S"
],
"chemical_system": "Al-Fe-S",
"density": 3.8477978281833036,
"density_atomic": 0.06076609076176406,
"volume": 230.3916514045238,
"volume_molar": 9.910363962049242,
"formula_full": "Al2 Fe4 S8",
"formula_reduced": "Al(FeS2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 44
},
{
"id": "jvasp-103585",
"created_at": "2022-09-04T14:36:48.525879Z",
"updated_at": "2022-09-04T14:36:48.525901Z",
"structure_string": "Al1 Ga3\n1.0\n3.771810 0.062452 -3.861502\n-0.581930 3.727171 -3.861502\n-0.052569 -0.062452 5.397683\nAl Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 -0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Al-Ga",
"density": 5.278898298927789,
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"volume": 74.28390787971406,
"volume_molar": 11.183703736362782,
"formula_full": "Al1 Ga3",
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"spacegroup": 139
},
{
"id": "jvasp-122641",
"created_at": "2022-09-04T14:38:55.057543Z",
"updated_at": "2022-09-04T14:38:55.057569Z",
"structure_string": "Al1 Ga3\n1.0\n4.485656 -0.010463 -0.000567\n-2.180401 3.920085 0.000567\n-0.000500 0.000295 4.588975\nAl Ga\n1 3\ndirect\n0.159358 0.840642 0.918484 Al\n0.342309 0.657692 0.416110 Ga\n0.845074 0.154928 0.080920 Ga\n0.653261 0.346739 0.584488 Ga\n",
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"volume": 80.58854536008218,
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"formula_full": "Al1 Ga3",
"formula_reduced": "AlGa3",
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"spacegroup": 8
},
{
"id": "jvasp-35109",
"created_at": "2022-09-04T14:37:42.611465Z",
"updated_at": "2022-09-04T14:37:42.611490Z",
"structure_string": "Al1 Ga3 N4\n1.0\n4.506310 0.000000 0.000000\n0.000000 4.506310 0.000000\n-0.000000 -0.000000 4.506310\nAl Ga N\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.755799 0.755799 0.244201 N\n0.755799 0.244201 0.755799 N\n0.244201 0.755799 0.755799 N\n0.244201 0.244201 0.244201 N\n",
"nsites": 8,
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"elements": [
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"Ga",
"N"
],
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"density": 5.301910991759356,
"density_atomic": 0.08742321893515934,
"volume": 91.50887026858959,
"volume_molar": 6.888491219325319,
"formula_full": "Al1 Ga3 N4",
"formula_reduced": "AlGa3N4",
"formula_anonymous": "AB3C4",
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"spacegroup": 215
},
{
"id": "jvasp-106381",
"created_at": "2022-09-04T14:37:48.948218Z",
"updated_at": "2022-09-04T14:37:48.948240Z",
"structure_string": "Al1 Ga1 As2\n1.0\n3.878622 -0.000110 5.843662\n1.762747 3.454914 5.843662\n-0.000180 -0.000110 7.013708\nAl Ga As\n1 1 2\ndirect\n0.999621 0.999619 0.999621 Al\n0.500238 0.500237 0.500238 Ga\n0.124685 0.124685 0.124685 As\n0.625458 0.625457 0.625458 As\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.355704221604801,
"density_atomic": 0.04255673013176865,
"volume": 93.99218378890428,
"volume_molar": 14.150854027914294,
"formula_full": "Al1 Ga1 As2",
"formula_reduced": "AlGaAs2",
"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-96782",
"created_at": "2022-09-04T14:35:58.348785Z",
"updated_at": "2022-09-04T14:35:58.348803Z",
"structure_string": "Al4 Ga4 Cl16\n1.0\n7.148255 0.187942 0.000000\n-0.269104 9.413469 0.000000\n0.000000 0.000000 9.492050\nAl Ga Cl\n4 4 16\ndirect\n0.250083 0.682970 0.499777 Al\n0.249918 0.817030 0.999777 Al\n0.749918 0.317030 0.500223 Al\n0.750083 0.182970 0.000223 Al\n0.823792 0.750182 0.749878 Ga\n0.676210 0.749818 0.249878 Ga\n0.176209 0.249818 0.250122 Ga\n0.323791 0.250182 0.750122 Ga\n0.669003 0.053301 0.822175 Cl\n0.830998 0.446699 0.322175 Cl\n0.509029 0.184419 0.456331 Cl\n-0.009029 0.315581 -0.043669 Cl\n0.490972 0.815581 0.543669 Cl\n0.009029 0.684419 0.043669 Cl\n0.830691 0.053485 0.178390 Cl\n0.010020 0.815582 0.455900 Cl\n0.169310 0.946515 0.821610 Cl\n0.330691 0.553486 0.321610 Cl\n0.169003 0.553301 0.677825 Cl\n0.489981 0.684418 0.955900 Cl\n0.989981 0.184418 0.544100 Cl\n0.510020 0.315582 0.044100 Cl\n0.669310 0.446514 0.678390 Cl\n0.330998 0.946699 0.177825 Cl\n",
"nsites": 24,
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"elements": [
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"Cl"
],
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"density": 2.478514919519226,
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"volume": 639.1989449106635,
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"formula_full": "Al4 Ga4 Cl16",
"formula_reduced": "AlGaCl4",
"formula_anonymous": "ABC4",
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"spacegroup": 52
},
{
"id": "jvasp-100143",
"created_at": "2022-09-04T14:36:40.696448Z",
"updated_at": "2022-09-04T14:36:40.696471Z",
"structure_string": "Al1 Ga1 Co2\n1.0\n3.507848 0.000000 2.025257\n1.169282 3.307231 2.025257\n0.000000 0.000000 4.050514\nAl Ga Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.582362508425937,
"density_atomic": 0.08512253665078746,
"volume": 46.99108082751192,
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"formula_full": "Al1 Ga1 Co2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-105555",
"created_at": "2022-09-04T14:36:56.895327Z",
"updated_at": "2022-09-04T14:36:56.895348Z",
"structure_string": "Al1 Ga1 Co2\n1.0\n2.863644 0.000000 0.000000\n0.000000 2.863644 0.000000\n-0.000000 -0.000000 5.701899\nAl Ga Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Ga\n0.499999 0.499999 0.249466 Co\n0.499999 0.499999 0.750534 Co\n",
"nsites": 4,
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],
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"volume": 46.75817733255984,
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"formula_full": "Al1 Ga1 Co2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-109797",
"created_at": "2022-09-04T14:38:20.317005Z",
"updated_at": "2022-09-04T14:38:20.317040Z",
"structure_string": "Al1 Ga1 Cu2 Se4\n1.0\n5.153792 0.001181 -4.543013\n-1.050131 5.045671 -4.543013\n-0.000961 -0.001181 6.870265\nAl Ga Cu Se\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 Al\n0.750000 0.250000 0.500001 Ga\n0.250000 0.750000 0.500001 Cu\n0.000000 0.000000 0.000000 Cu\n0.623588 0.628066 0.498921 Se\n0.129146 0.124669 0.501081 Se\n0.875331 0.376411 0.004477 Se\n0.371934 0.870854 0.995525 Se\n",
"nsites": 8,
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],
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"density": 5.017009152947821,
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"volume": 178.60991016601764,
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"formula_full": "Al1 Ga1 Cu2 Se4",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-100595",
"created_at": "2022-09-04T14:36:34.455847Z",
"updated_at": "2022-09-04T14:36:34.455872Z",
"structure_string": "Al1 Ga1 Ir2\n1.0\n3.723797 0.000000 2.149935\n1.241266 3.510830 2.149935\n-0.000000 0.000000 4.299870\nAl Ga Ir\n1 1 2\ndirect\n0.500001 0.500000 0.500001 Al\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Ir\n0.750001 0.750000 0.750001 Ir\n",
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],
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"formula_full": "Al1 Ga1 Ir2",
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}
]
}