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{
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{
"id": "jvasp-64978",
"created_at": "2022-09-04T14:35:52.954974Z",
"updated_at": "2022-09-04T14:35:52.955004Z",
"structure_string": "Na1 Ca1 Be2\n1.0\n-2.340883 2.340883 3.310774\n2.340883 -2.340883 3.310774\n2.340883 2.340883 -3.310774\nNa Ca Be\n1 1 2\ndirect\n0.749999 0.250000 0.499999 Na\n0.499999 0.499999 0.000000 Ca\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n",
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{
"id": "jvasp-104758",
"created_at": "2022-09-04T14:36:56.519851Z",
"updated_at": "2022-09-04T14:36:56.519886Z",
"structure_string": "C2 Cl6\n1.0\n6.373229 0.339289 3.807809\n3.362999 5.528749 2.360651\n-0.095652 0.164898 6.168461\nC Cl\n2 6\ndirect\n0.920179 0.959708 0.079821 C\n0.040293 0.079822 0.959707 C\n0.689246 0.032747 0.006709 Cl\n0.993291 0.728703 0.310754 Cl\n0.611728 0.388273 0.388272 Cl\n0.271298 0.006709 0.032747 Cl\n0.967253 0.310755 0.728702 Cl\n0.348715 0.651285 0.651284 Cl\n",
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{
"id": "jvasp-120220",
"created_at": "2022-09-04T14:38:52.698461Z",
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"structure_string": "H1 Cl2\n1.0\n6.562012 0.000000 0.000000\n0.000000 3.693644 0.000000\n0.000000 0.000000 2.657467\nH Cl\n1 2\ndirect\n0.000000 0.117324 0.000000 H\n0.238256 0.117337 0.000000 Cl\n0.761743 0.117337 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cl-H",
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"volume": 64.41098424367085,
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"formula_full": "H1 Cl2",
"formula_reduced": "HCl2",
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"spacegroup": 47
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{
"id": "jvasp-118063",
"created_at": "2022-09-04T14:38:49.683414Z",
"updated_at": "2022-09-04T14:38:49.683438Z",
"structure_string": "Sr1 H2 Cl1\n1.0\n4.493619 -0.000000 0.000000\n0.000000 4.493619 0.000000\n-0.000000 -0.000000 5.549110\nSr H Cl\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.068266 H\n0.000000 0.000000 -0.068265 H\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.8537534540332334,
"density_atomic": 0.035698022840662445,
"volume": 112.05102360581526,
"volume_molar": 16.86967591140756,
"formula_full": "Sr1 H2 Cl1",
"formula_reduced": "SrH2Cl",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-118802",
"created_at": "2022-09-04T14:38:50.219641Z",
"updated_at": "2022-09-04T14:38:50.219672Z",
"structure_string": "Na3 Se1\n1.0\n3.977003 -0.414576 0.353239\n-0.852463 -7.895594 0.342584\n0.218686 -1.381194 -4.083933\nNa Se\n3 1\ndirect\n0.898825 0.894302 0.010774 Na\n0.398742 0.262558 0.326989 Na\n0.398610 0.583252 0.666661 Na\n0.898651 0.528600 0.193957 Se\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Na-Se",
"density": 1.853084421183092,
"density_atomic": 0.030175319255747023,
"volume": 132.55866379071307,
"volume_molar": 19.95717330762973,
"formula_full": "Na3 Se1",
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"spacegroup": 38
},
{
"id": "jvasp-114174",
"created_at": "2022-09-04T14:38:39.811140Z",
"updated_at": "2022-09-04T14:38:39.811148Z",
"structure_string": "Ca3 O1\n1.0\n5.566674 -0.508059 1.337729\n-0.216573 -3.714896 -0.507820\n-1.266380 -0.607401 -6.265405\nCa O\n3 1\ndirect\n0.020487 0.247336 0.849380 Ca\n0.423480 0.895715 0.541463 Ca\n0.712412 0.546086 0.224260 Ca\n0.645164 0.394330 0.544094 O\n",
"nsites": 4,
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"elements": [
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"O"
],
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"density": 1.8528350553485722,
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"volume": 122.09445315853316,
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"formula_full": "Ca3 O1",
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"spacegroup": 1
},
{
"id": "jvasp-8680",
"created_at": "2022-09-04T14:37:12.441760Z",
"updated_at": "2022-09-04T14:37:12.441780Z",
"structure_string": "Li5 N1 Cl2\n1.0\n3.568389 0.011218 9.031845\n1.728666 3.121737 9.031845\n0.018967 0.011218 9.711193\nLi N Cl\n5 1 2\ndirect\n0.500001 0.500001 0.499999 Li\n0.933277 0.933278 0.933274 Li\n0.066724 0.066724 0.066724 Li\n0.674448 0.674448 0.674445 Li\n0.325554 0.325554 0.325552 Li\n0.000000 0.000000 0.000000 N\n0.218357 0.218358 0.218357 Cl\n0.781644 0.781645 0.781641 Cl\n",
"nsites": 8,
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"elements": [
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"N",
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],
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"density": 1.8516648441655408,
"density_atomic": 0.07457750039174399,
"volume": 107.27095917639029,
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"formula_full": "Li5 N1 Cl2",
"formula_reduced": "Li5NCl2",
"formula_anonymous": "AB2C5",
"energy_above_hull": 1.128817673125,
"spacegroup": 166
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{
"id": "jvasp-59670",
"created_at": "2022-09-04T14:37:45.288494Z",
"updated_at": "2022-09-04T14:37:45.288505Z",
"structure_string": "K4 Cd2 C8 N8\n1.0\n7.861759 0.000000 4.538988\n2.620586 7.412137 4.538988\n0.000000 0.000000 9.077976\nK Cd C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Cd\n0.875001 0.875000 0.875000 Cd\n0.775456 0.775456 0.173632 C\n0.224545 0.826369 0.224544 C\n0.173632 0.775456 0.775456 C\n0.775456 0.173632 0.775456 C\n0.826369 0.224544 0.224544 C\n0.224544 0.224544 0.826369 C\n0.775456 0.775456 0.775456 C\n0.224544 0.224544 0.224544 C\n0.331400 0.722867 0.722867 N\n0.722867 0.331399 0.722867 N\n0.722867 0.722867 0.722867 N\n0.277133 0.668601 0.277133 N\n0.277133 0.277133 0.668601 N\n0.277133 0.277133 0.277133 N\n0.722867 0.722867 0.331399 N\n0.668601 0.277133 0.277133 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Cd",
"C",
"N"
],
"chemical_system": "C-Cd-K-N",
"density": 1.8500072615477,
"density_atomic": 0.04158823469852342,
"volume": 528.9957642943932,
"volume_molar": 14.480395245566445,
"formula_full": "K4 Cd2 C8 N8",
"formula_reduced": "K2Cd(CN)4",
"formula_anonymous": "AB2C4D4",
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"spacegroup": 227
},
{
"id": "jvasp-57276",
"created_at": "2022-09-04T14:38:34.329495Z",
"updated_at": "2022-09-04T14:38:34.329520Z",
"structure_string": "Si4 O8\n1.0\n4.820529 -0.003402 1.560058\n1.598101 6.420980 1.997864\n0.005035 -0.291411 6.905753\nSi O\n4 8\ndirect\n0.350897 0.949218 0.742519 Si\n0.649102 0.050783 0.257480 Si\n0.850897 0.742520 0.949217 Si\n0.149102 0.257480 0.050782 Si\n0.926161 0.137893 0.227222 O\n0.750000 0.838988 0.161012 O\n0.249999 0.161013 0.838987 O\n-0.000000 0.500000 -0.000000 O\n0.573837 0.772778 0.862107 O\n0.073837 0.862107 0.772777 O\n0.500000 0.000000 0.500000 O\n0.426161 0.227222 0.137893 O\n",
"nsites": 12,
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"elements": [
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"density": 1.8491979352924943,
"density_atomic": 0.055602529762090167,
"volume": 215.81751857955223,
"volume_molar": 10.830695627999823,
"formula_full": "Si4 O8",
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"spacegroup": 15
},
{
"id": "jvasp-93677",
"created_at": "2022-09-04T14:36:20.521106Z",
"updated_at": "2022-09-04T14:36:20.521136Z",
"structure_string": "Li4 N1 O1\n1.0\n-2.312024 -2.312024 0.000000\n-2.312024 2.312024 0.000000\n-0.000000 -0.000000 -4.855012\nLi N O\n4 1 1\ndirect\n0.499999 0.000000 0.736740 Li\n0.000000 0.499999 0.263260 Li\n0.499999 0.000000 0.263260 Li\n0.000000 0.499999 0.736740 Li\n0.000000 0.000000 0.000000 N\n0.499999 0.499999 0.500000 O\n",
"nsites": 6,
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"elements": [
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"volume": 51.904496113472405,
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"formula_full": "Li4 N1 O1",
"formula_reduced": "Li4NO",
"formula_anonymous": "ABC4",
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"spacegroup": 123
},
{
"id": "jvasp-118496",
"created_at": "2022-09-04T14:38:52.355290Z",
"updated_at": "2022-09-04T14:38:52.355316Z",
"structure_string": "Si1 H2 O1\n1.0\n2.668001 -1.651377 -0.017858\n2.668001 1.651377 -0.017858\n-1.692907 0.000000 4.716594\nSi H O\n1 2 1\ndirect\n0.733273 0.733273 0.744126 Si\n0.728681 0.728681 0.287372 H\n0.410975 0.410975 0.792494 H\n0.598134 0.598134 0.386004 O\n",
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"volume": 41.46160313869502,
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"spacegroup": 8
},
{
"id": "jvasp-51555",
"created_at": "2022-09-04T14:37:41.208876Z",
"updated_at": "2022-09-04T14:37:41.208896Z",
"structure_string": "Si6 O12\n1.0\n5.285219 0.000000 -0.000000\n0.000000 7.461275 0.000000\n0.000000 0.000000 8.223411\nSi O\n6 12\ndirect\n0.250000 0.213679 0.104086 Si\n0.750000 0.786321 0.895914 Si\n0.750000 0.213679 0.895914 Si\n0.250000 0.786321 0.104086 Si\n0.250000 0.500000 0.387231 Si\n0.750000 0.500000 0.612769 Si\n0.250000 0.679502 0.275192 O\n0.750000 0.320498 0.724808 O\n0.750000 0.679502 0.724808 O\n0.250000 0.320498 0.275192 O\n0.750000 0.000000 0.857465 O\n0.000000 0.731812 0.000000 O\n0.500000 0.268189 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.731812 0.000000 O\n0.000000 0.268189 0.000000 O\n0.250000 0.000000 0.142535 O\n0.000000 0.500000 0.500000 O\n",
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]
}