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{
"id": "jvasp-50214",
"created_at": "2022-09-04T14:37:00.021188Z",
"updated_at": "2022-09-04T14:37:00.021201Z",
"structure_string": "Y2 Se1 O2\n1.0\n-1.914039 1.914039 6.033974\n1.914039 -1.914039 6.033974\n1.914039 1.914039 -6.033974\nY Se O\n2 1 2\ndirect\n0.343810 0.343810 0.000000 Y\n0.656189 0.656189 0.000000 Y\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Sr1 P2 Rh2\n1.0\n3.783005 0.000000 -1.205288\n-0.384013 3.763465 -1.205288\n0.002907 0.003219 6.548576\nSr P Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.640229 0.640229 0.280458 P\n0.359770 0.359770 0.719542 P\n0.750000 0.250000 0.500000 Rh\n0.250000 0.749999 0.500000 Rh\n",
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{
"id": "jvasp-15580",
"created_at": "2022-09-04T14:36:45.073617Z",
"updated_at": "2022-09-04T14:36:45.073640Z",
"structure_string": "Ce1 Si2 Cu2\n1.0\n3.823964 -0.000000 -1.457549\n-0.555562 3.783392 -1.457549\n-0.006257 -0.007242 5.728555\nCe Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.620305 0.620306 0.240611 Si\n0.379693 0.379694 0.759387 Si\n0.749999 0.250000 0.499999 Cu\n0.250000 0.750000 0.499999 Cu\n",
"nsites": 5,
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"elements": [
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"volume": 82.79745093188744,
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"formula_full": "Ce1 Si2 Cu2",
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"spacegroup": 139
},
{
"id": "jvasp-15519",
"created_at": "2022-09-04T14:36:52.184243Z",
"updated_at": "2022-09-04T14:36:52.184272Z",
"structure_string": "Pr1 Co2 Si2\n1.0\n3.728748 -0.000000 -1.381336\n-0.511724 3.693468 -1.381336\n0.013813 0.015859 5.760606\nPr Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250001 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.635657 0.635657 0.271313 Si\n0.364343 0.364344 0.728687 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.5784706720469,
"density_atomic": 0.06289426940378047,
"volume": 79.49849878849945,
"volume_molar": 9.575022998260662,
"formula_full": "Pr1 Co2 Si2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-102630",
"created_at": "2022-09-04T14:36:55.307058Z",
"updated_at": "2022-09-04T14:36:55.307069Z",
"structure_string": "Ba1 Ga2 H2\n1.0\n4.549723 0.000000 0.000000\n-2.274862 3.940176 0.000000\n-0.000000 -0.000000 4.963279\nBa Ga H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333334 0.666667 0.471594 Ga\n0.666667 0.333334 0.528406 Ga\n0.333334 0.666667 0.128160 H\n0.666667 0.333334 0.871840 H\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.203017397575422,
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"volume": 88.97526016141842,
"volume_molar": 10.716430816993642,
"formula_full": "Ba1 Ga2 H2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-102432",
"created_at": "2022-09-04T14:36:52.145107Z",
"updated_at": "2022-09-04T14:36:52.145125Z",
"structure_string": "K4 Zn2 S4\n1.0\n6.053201 0.008312 -4.881208\n-1.153227 5.567025 -5.305263\n-0.035267 -0.008312 7.776001\nK Zn S\n4 2 4\ndirect\n0.812172 0.645747 0.166425 K\n0.187826 0.354252 0.833574 K\n0.479321 0.145747 0.333574 K\n0.520677 0.854252 0.666425 K\n-0.000001 0.750000 0.749999 Zn\n-0.000000 0.250000 0.250000 Zn\n0.704721 0.396261 0.308460 S\n0.295277 0.603738 0.691539 S\n0.087800 0.896261 0.191539 S\n0.912199 0.103739 0.808460 S\n",
"nsites": 10,
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"elements": [
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"density": 2.6449175753006653,
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"volume": 260.842214929422,
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"formula_full": "K4 Zn2 S4",
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"spacegroup": 72
},
{
"id": "jvasp-2454",
"created_at": "2022-09-04T14:36:46.103025Z",
"updated_at": "2022-09-04T14:36:46.103050Z",
"structure_string": "Sm2 S1 O2\n1.0\n1.953509 -3.383576 0.000000\n1.953509 3.383576 0.000000\n0.000000 0.000000 6.743432\nSm S O\n2 1 2\ndirect\n0.333333 0.666668 0.719382 Sm\n0.666668 0.333333 0.280618 Sm\n0.000000 0.000000 0.000000 S\n0.333333 0.666668 0.370504 O\n0.666668 0.333333 0.629495 O\n",
"nsites": 5,
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"volume": 89.14609633121874,
"volume_molar": 10.737006806222377,
"formula_full": "Sm2 S1 O2",
"formula_reduced": "Sm2SO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-11530",
"created_at": "2022-09-04T14:36:45.755302Z",
"updated_at": "2022-09-04T14:36:45.755318Z",
"structure_string": "Zn4 Cu2 N4\n1.0\n3.262997 0.000000 1.311379\n0.996953 5.379783 2.234574\n-0.851714 -0.181908 6.834462\nZn Cu N\n4 2 4\ndirect\n0.653275 0.188977 0.504476 Zn\n0.346727 0.811022 0.495523 Zn\n0.087910 0.602294 0.221885 Zn\n0.912091 0.397705 0.778115 Zn\n0.369666 0.160994 0.099675 Cu\n0.630335 0.839006 0.900324 Cu\n0.199032 0.241699 0.360237 N\n0.800969 0.758300 0.639762 N\n0.484648 0.224565 0.806140 N\n0.515354 0.775434 0.193859 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Cu",
"N"
],
"chemical_system": "Cu-N-Zn",
"density": 5.811971382840997,
"density_atomic": 0.07869619343659869,
"volume": 127.0709492201356,
"volume_molar": 7.652391427104688,
"formula_full": "Zn4 Cu2 N4",
"formula_reduced": "Zn2CuN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-100452",
"created_at": "2022-09-04T14:36:41.583611Z",
"updated_at": "2022-09-04T14:36:41.583629Z",
"structure_string": "Sr2 Ca4 N4\n1.0\n3.415115 0.000000 0.000000\n0.000000 3.733478 0.000000\n0.000000 0.000000 14.379102\nSr Ca N\n2 4 4\ndirect\n0.606957 0.250000 0.250000 Sr\n0.393042 0.750000 0.750000 Sr\n0.242268 0.250000 0.931081 Ca\n0.242268 0.250000 0.568919 Ca\n0.757730 0.750000 0.068919 Ca\n0.757730 0.750000 0.431081 Ca\n0.214412 0.250000 0.397451 N\n0.214412 0.250000 0.102549 N\n0.785586 0.750000 0.602549 N\n0.785586 0.750000 0.897451 N\n",
"nsites": 10,
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"elements": [
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"N"
],
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"density": 3.546643814995702,
"density_atomic": 0.05454429169012347,
"volume": 183.33724190263408,
"volume_molar": 11.040826772878328,
"formula_full": "Sr2 Ca4 N4",
"formula_reduced": "SrCa2N2",
"formula_anonymous": "AB2C2",
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"spacegroup": 59
},
{
"id": "jvasp-52906",
"created_at": "2022-09-04T14:36:54.896452Z",
"updated_at": "2022-09-04T14:36:54.896476Z",
"structure_string": "Zn4 H8 O8\n1.0\n4.897610 0.000000 0.000000\n0.000000 5.243935 0.000000\n0.000000 0.000000 8.165770\nZn H O\n4 8 8\ndirect\n0.936268 0.152507 0.873135 Zn\n0.563732 0.847493 0.373135 Zn\n0.436268 0.347493 0.126865 Zn\n0.063732 0.652508 0.626865 Zn\n0.195114 0.929796 0.111476 H\n0.304886 0.070205 0.611476 H\n0.804886 0.429796 0.388524 H\n0.695114 0.570205 0.888524 H\n0.134458 0.639382 0.286031 H\n0.865542 0.139381 0.213969 H\n0.634458 0.860620 0.713969 H\n0.365542 0.360619 0.786031 H\n0.305829 0.668772 0.220594 O\n0.867541 0.606293 0.417262 O\n0.632459 0.393708 0.917262 O\n0.367541 0.893709 0.582738 O\n0.132459 0.106292 0.082738 O\n0.805829 0.831229 0.779406 O\n0.694171 0.168772 0.279406 O\n0.194171 0.331228 0.720594 O\n",
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"elements": [
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],
"chemical_system": "H-O-Zn",
"density": 3.1489102345301285,
"density_atomic": 0.09536551392735773,
"volume": 209.71941718087416,
"volume_molar": 6.314799251841933,
"formula_full": "Zn4 H8 O8",
"formula_reduced": "Zn(HO)2",
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"spacegroup": 19
},
{
"id": "jvasp-53554",
"created_at": "2022-09-04T14:36:52.364592Z",
"updated_at": "2022-09-04T14:36:52.364612Z",
"structure_string": "K1 Fe2 As2\n1.0\n3.491987 -0.142959 -1.365552\n-0.391739 3.472887 -1.365553\n0.881630 0.946944 7.310548\nK Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.249993 0.750007 0.500001 Fe\n0.750008 0.249992 0.500000 Fe\n0.649631 0.649631 0.299295 As\n0.350369 0.350368 0.700706 As\n",
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],
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"volume": 97.62283881815152,
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"formula_full": "K1 Fe2 As2",
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},
{
"id": "jvasp-15106",
"created_at": "2022-09-04T14:36:59.455730Z",
"updated_at": "2022-09-04T14:36:59.455761Z",
"structure_string": "Tm1 Fe2 Si2\n1.0\n3.701954 -0.000000 -1.354772\n-0.495794 3.668604 -1.354772\n-0.091262 -0.104425 5.485862\nTm Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.749999 0.249999 0.500000 Fe\n0.250001 0.749999 0.500000 Fe\n0.632703 0.632703 0.265408 Si\n0.367297 0.367295 0.734592 Si\n",
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}
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}