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{
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{
"id": "jvasp-32414",
"created_at": "2022-09-04T14:38:06.006231Z",
"updated_at": "2022-09-04T14:38:06.006261Z",
"structure_string": "Si2 C2 Cl6 F6\n1.0\n6.082369 0.000704 0.225776\n0.210028 7.214111 1.662867\n-0.002320 0.090601 7.405702\nSi C Cl F\n2 2 6 6\ndirect\n0.677121 0.810614 0.810615 Si\n0.322880 0.189385 0.189386 Si\n0.249817 0.353217 0.353217 C\n0.750183 0.646782 0.646784 C\n0.344213 0.832378 0.832379 Cl\n0.191266 0.307303 0.940023 Cl\n0.808735 0.692696 0.059977 Cl\n0.808735 0.059976 0.692697 Cl\n0.655787 0.167621 0.167622 Cl\n0.191266 0.940023 0.307304 Cl\n0.669023 0.473622 0.713946 F\n0.669023 0.713945 0.473623 F\n0.026346 0.374774 0.374774 F\n0.330978 0.286054 0.526378 F\n0.973655 0.625226 0.625227 F\n0.330978 0.526377 0.286055 F\n",
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{
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"structure_string": "Si2 C2\n1.0\n1.548610 -2.682271 -0.000000\n1.548610 2.682271 0.000000\n0.000000 0.000000 5.086304\nSi C\n2 2\ndirect\n0.333333 0.666667 0.499664 Si\n0.666667 0.333333 0.999663 Si\n0.333333 0.666667 0.875335 C\n0.666667 0.333333 0.375336 C\n",
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{
"id": "jvasp-91721",
"created_at": "2022-09-04T14:36:00.634134Z",
"updated_at": "2022-09-04T14:36:00.634152Z",
"structure_string": "Si2 Br6\n1.0\n-3.130079 -5.699971 1.032294\n-3.130079 5.699971 1.032294\n-0.030710 0.000000 -7.461298\nSi Br\n2 6\ndirect\n0.450920 0.450920 0.334870 Si\n0.549081 0.549081 0.665131 Si\n0.746292 0.746292 0.250907 Br\n0.253709 0.253709 0.749094 Br\n0.099224 0.419735 0.229070 Br\n0.419735 0.099224 0.229070 Br\n0.900776 0.580265 0.770932 Br\n0.580265 0.900776 0.770932 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"density": 3.3359855883685605,
"density_atomic": 0.030007412008595285,
"volume": 266.6007984196868,
"volume_molar": 20.068844185146745,
"formula_full": "Si2 Br6",
"formula_reduced": "SiBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.5387677287499999,
"spacegroup": 12
},
{
"id": "jvasp-34899",
"created_at": "2022-09-04T14:38:18.413975Z",
"updated_at": "2022-09-04T14:38:18.413998Z",
"structure_string": "Si2 Bi4 O10\n1.0\n5.352504 0.000000 0.000000\n-0.000000 5.208560 -1.878727\n0.000000 -0.012189 8.125642\nSi Bi O\n2 4 10\ndirect\n0.704822 0.678872 -0.000000 Si\n0.204822 0.321128 -0.000000 Si\n0.247961 0.613160 0.669767 Bi\n0.747960 0.386839 0.330232 Bi\n0.747960 0.056607 0.669767 Bi\n0.247961 0.943393 0.330232 Bi\n0.481910 0.258315 0.503372 O\n0.981910 0.741685 0.496627 O\n0.981910 0.245058 0.503372 O\n0.481910 0.754942 0.496627 O\n0.679001 0.732465 0.816361 O\n0.179002 0.267535 0.183639 O\n0.479432 0.466311 -0.000000 O\n0.979431 0.533689 -0.000000 O\n0.679001 0.916103 0.183638 O\n0.179002 0.083896 0.816361 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-O-Si",
"density": 7.7161965108424955,
"density_atomic": 0.07066797966809611,
"volume": 226.41088757803257,
"volume_molar": 8.521738966196548,
"formula_full": "Si2 Bi4 O10",
"formula_reduced": "SiBi2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 36
},
{
"id": "jvasp-39094",
"created_at": "2022-09-04T14:38:01.448023Z",
"updated_at": "2022-09-04T14:38:01.448040Z",
"structure_string": "Si2 B2 O5\n1.0\n3.412691 0.000000 -0.000000\n0.000000 3.412691 0.000000\n-0.000000 0.000000 6.815687\nSi B O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.288759 B\n0.500000 0.500000 0.711241 B\n0.500000 0.000000 0.233587 O\n0.500000 0.000000 0.766413 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.233587 O\n0.000000 0.500000 0.766413 O\n",
"nsites": 9,
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"elements": [
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"density": 3.3008440127908836,
"density_atomic": 0.11338064865219254,
"volume": 79.37862507391785,
"volume_molar": 5.311436150337763,
"formula_full": "Si2 B2 O5",
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"formula_anonymous": "A2B2C5",
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"spacegroup": 123
},
{
"id": "jvasp-37211",
"created_at": "2022-09-04T14:38:02.735394Z",
"updated_at": "2022-09-04T14:38:02.735413Z",
"structure_string": "Si2 B2\n1.0\n1.602676 -2.775916 -0.000000\n1.602676 2.775916 0.000000\n0.000000 -0.000000 5.843149\nSi B\n2 2\ndirect\n0.333334 0.666668 0.357919 Si\n0.666668 0.333334 0.857919 Si\n0.333334 0.666668 0.017080 B\n0.666668 0.333334 0.517080 B\n",
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"volume": 51.991100484307644,
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"formula_full": "Si2 B2",
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"spacegroup": 186
},
{
"id": "jvasp-12187",
"created_at": "2022-09-04T14:36:38.387428Z",
"updated_at": "2022-09-04T14:36:38.387458Z",
"structure_string": "Si2 As6\n1.0\n6.055525 -0.000000 -0.000000\n-3.027763 5.244238 -0.000000\n-0.000000 0.000000 5.191670\nSi As\n2 6\ndirect\n0.333335 0.666667 0.750002 Si\n0.666669 0.333335 0.250002 Si\n0.189620 0.379238 0.250002 As\n0.620762 0.810380 0.250002 As\n0.189621 0.810380 0.250002 As\n0.810381 0.620760 0.750002 As\n0.379241 0.189620 0.750002 As\n0.810381 0.189620 0.750002 As\n",
"nsites": 8,
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"elements": [
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"volume": 164.8698618404965,
"volume_molar": 12.410868938565283,
"formula_full": "Si2 As6",
"formula_reduced": "SiAs3",
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"energy_above_hull": 2.6574984625,
"spacegroup": 194
},
{
"id": "jvasp-75873",
"created_at": "2022-09-04T14:35:47.018323Z",
"updated_at": "2022-09-04T14:35:47.018352Z",
"structure_string": "Si2 As1 W1\n1.0\n0.000000 3.150646 3.150646\n3.150646 0.000000 3.150646\n3.150646 3.150646 0.000000\nSi As W\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.500001 0.500001 0.500001 As\n0.750001 0.750001 0.750001 W\n",
"nsites": 4,
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"elements": [
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"W"
],
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"density": 8.360608588838362,
"density_atomic": 0.06394861856619359,
"volume": 62.55021749781157,
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"formula_full": "Si2 As1 W1",
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"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-75746",
"created_at": "2022-09-04T14:36:04.104709Z",
"updated_at": "2022-09-04T14:36:04.104739Z",
"structure_string": "Si2 As1 P1\n1.0\n-0.000000 3.220639 3.220639\n3.220639 -0.000000 3.220639\n3.220639 3.220639 0.000000\nSi As P\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 P\n",
"nsites": 4,
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"formula_reduced": "Si2AsP",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-34561",
"created_at": "2022-09-04T14:36:35.184359Z",
"updated_at": "2022-09-04T14:36:35.184390Z",
"structure_string": "Si2 Ag8 O8\n1.0\n7.464969 0.000000 -0.000000\n-0.000000 7.464969 0.000000\n-0.000000 0.000000 4.773802\nSi Ag O\n2 8 8\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.888055 0.675496 0.044476 Ag\n0.111945 0.324504 0.044476 Ag\n0.611945 0.824504 0.455524 Ag\n0.675496 0.111945 0.955523 Ag\n0.175496 0.611945 0.544476 Ag\n0.824504 0.388055 0.544476 Ag\n0.324504 0.888055 0.955523 Ag\n0.388055 0.175496 0.455524 Ag\n0.327659 0.437979 0.804549 O\n0.562021 0.327659 0.195451 O\n0.172341 0.062021 0.695450 O\n0.672341 0.562021 0.804549 O\n0.937979 0.172341 0.304549 O\n0.827659 0.937979 0.695450 O\n0.437979 0.672341 0.195451 O\n0.062021 0.827659 0.304549 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 6.536145810099425,
"density_atomic": 0.06766313033415332,
"volume": 266.02375490325795,
"volume_molar": 8.900180541839775,
"formula_full": "Si2 Ag8 O8",
"formula_reduced": "Si(AgO)4",
"formula_anonymous": "AB4C4",
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"spacegroup": 86
},
{
"id": "jvasp-99441",
"created_at": "2022-09-04T14:36:31.713909Z",
"updated_at": "2022-09-04T14:36:31.713936Z",
"structure_string": "Si2 Ag4 P4\n1.0\n5.640799 -0.002978 -2.888122\n-2.110181 5.231229 -2.888122\n0.002011 0.002978 6.337180\nSi Ag P\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.375000 0.676419 0.801419 Ag\n0.875000 0.573581 0.198582 Ag\n0.323582 0.125000 0.698582 Ag\n0.426419 0.625000 0.301419 Ag\n0.375000 0.295666 0.420667 P\n0.875000 0.954334 0.579334 P\n0.704334 0.125000 0.079334 P\n0.045667 0.625001 0.920667 P\n",
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"elements": [
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"density": 5.428749834216454,
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"volume": 187.05672187123847,
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"formula_full": "Si2 Ag4 P4",
"formula_reduced": "Si(AgP)2",
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"spacegroup": 122
},
{
"id": "jvasp-22737",
"created_at": "2022-09-04T14:37:37.982750Z",
"updated_at": "2022-09-04T14:37:37.982769Z",
"structure_string": "Si24 Os16\n1.0\n5.662492 0.000000 0.000000\n0.000000 9.057985 0.000000\n0.000000 0.000000 11.318249\nSi Os\n24 16\ndirect\n0.601913 0.107392 0.370242 Si\n0.554212 0.205986 0.074173 Si\n0.054213 0.294014 0.425827 Si\n0.945787 0.205986 0.925827 Si\n0.445787 0.294014 0.574173 Si\n0.945787 0.705986 0.574173 Si\n0.054213 0.794015 0.074173 Si\n0.554212 0.705986 0.425827 Si\n0.907965 0.563971 0.318488 Si\n0.407965 0.936030 0.181512 Si\n0.592034 0.563971 0.681512 Si\n0.092034 0.936030 0.818488 Si\n0.445787 0.794015 0.925827 Si\n0.592034 0.063971 0.818488 Si\n0.092034 0.436030 0.681512 Si\n0.101913 0.392608 0.129758 Si\n0.898086 0.107392 0.629758 Si\n0.398087 0.892608 0.629758 Si\n0.398087 0.392608 0.870242 Si\n0.101913 0.892608 0.370242 Si\n0.601913 0.607393 0.129758 Si\n0.907965 0.063971 0.181512 Si\n0.407965 0.436030 0.318488 Si\n0.898086 0.607393 0.870242 Si\n0.738996 0.813277 0.755424 Os\n0.761003 0.313277 0.255424 Os\n0.238996 0.686724 0.744576 Os\n0.238996 0.186723 0.755424 Os\n0.738996 0.313277 0.744576 Os\n0.261003 0.186723 0.244576 Os\n0.750000 0.963376 0.000000 Os\n0.250000 0.076176 0.500000 Os\n0.250000 0.036624 0.000000 Os\n0.750000 0.463376 0.500000 Os\n0.750000 0.423824 0.000000 Os\n0.250000 0.576177 0.000000 Os\n0.750000 0.923824 0.500000 Os\n0.261003 0.686724 0.255424 Os\n0.250000 0.536625 0.500000 Os\n0.761003 0.813277 0.244576 Os\n",
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"elements": [
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],
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"density": 10.634295750863089,
"density_atomic": 0.06890354217818681,
"volume": 580.5216790823133,
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"formula_full": "Si24 Os16",
"formula_reduced": "Si3Os2",
"formula_anonymous": "A2B3",
"energy_above_hull": 4.472429160000001,
"spacegroup": 60
}
]
}