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{
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{
"id": "jvasp-112615",
"created_at": "2022-09-04T14:38:41.812433Z",
"updated_at": "2022-09-04T14:38:41.812449Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n9.147398 -0.028302 0.051510\n-7.301320 5.510574 0.051510\n-0.007504 -0.022286 4.229672\nZr Ti Pb O\n2 1 3 9\ndirect\n0.354975 0.686506 0.030490 Zr\n0.686506 0.354976 0.030490 Zr\n0.017955 0.017955 0.051471 Ti\n0.205797 0.890116 0.584577 Pb\n0.535852 0.535852 0.593532 Pb\n0.890118 0.205797 0.584577 Pb\n0.328668 0.169501 0.972358 O\n0.691285 0.850049 0.972151 O\n0.998775 0.486595 0.978776 O\n0.486595 0.998773 0.978776 O\n0.850050 0.691284 0.972151 O\n0.169502 0.328667 0.972358 O\n0.652287 0.332825 0.506231 O\n0.009145 0.009145 0.476166 O\n0.332825 0.652286 0.506231 O\n",
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{
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"structure_string": "K4 Ti2 O4 F8\n1.0\n5.994923 -0.053961 0.000000\n-1.003891 5.910517 0.000000\n-0.000000 -0.000000 7.563753\nK Ti O F\n4 2 4 8\ndirect\n0.976755 0.501492 0.250000 K\n0.498508 0.023244 0.750000 K\n0.023244 0.498508 0.750000 K\n0.501492 0.976756 0.250000 K\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.542581 0.542581 0.750000 O\n0.457419 0.457420 0.250000 O\n0.003864 0.003864 0.250000 O\n-0.003864 -0.003864 0.750000 O\n0.251448 0.251448 -0.006176 F\n0.789422 0.210578 0.500000 F\n0.789422 0.210578 -0.000000 F\n0.210578 0.789422 0.500000 F\n0.210578 0.789422 -0.000000 F\n0.251448 0.251448 0.506176 F\n0.748552 0.748553 0.493824 F\n0.748552 0.748553 0.006176 F\n",
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"formula_full": "K4 Ti2 O4 F8",
"formula_reduced": "K2Ti(OF2)2",
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{
"id": "jvasp-111861",
"created_at": "2022-09-04T14:38:41.819405Z",
"updated_at": "2022-09-04T14:38:41.819440Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n7.023279 0.039976 1.793536\n0.282321 7.017716 1.793536\n-0.020151 -0.019467 5.494416\nMg Si Sn O\n2 4 2 12\ndirect\n0.703561 0.296440 0.250001 Mg\n0.296440 0.703561 0.750001 Mg\n0.826696 0.635822 0.782182 Si\n0.364179 0.173304 0.717821 Si\n0.635821 0.826697 0.282181 Si\n0.173304 0.364179 0.217820 Si\n0.851112 0.148888 0.750001 Sn\n0.148888 0.851113 0.250001 Sn\n0.947787 0.330438 0.327387 O\n0.669563 0.052213 0.172614 O\n0.411993 0.772639 0.380332 O\n0.227362 0.588007 0.119670 O\n0.588007 0.227362 0.619670 O\n0.259793 0.282784 0.951594 O\n0.740208 0.717217 0.048408 O\n0.282784 0.259793 0.451594 O\n0.052213 0.669563 0.672615 O\n0.717216 0.740208 0.548408 O\n0.772638 0.411993 0.880332 O\n0.330437 0.947787 0.827388 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mg-O-Si-Sn",
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"density_atomic": 0.07373791385581553,
"volume": 271.23088997482733,
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"formula_full": "Mg2 Si4 Sn2 O12",
"formula_reduced": "MgSi2SnO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-112020",
"created_at": "2022-09-04T14:38:41.826504Z",
"updated_at": "2022-09-04T14:38:41.826529Z",
"structure_string": "H1 C1 N1 O1\n1.0\n3.295876 0.000000 -0.877171\n0.000000 2.410179 0.000000\n-0.155816 0.000000 4.076745\nH C N O\n1 1 1 1\ndirect\n0.195733 0.000000 0.166954 H\n0.579067 0.500000 0.564964 C\n0.421213 0.000000 0.400488 N\n0.848047 0.500000 0.841633 O\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.1247862127862276,
"volume": 32.05482329087458,
"volume_molar": 4.825966447364329,
"formula_full": "H1 C1 N1 O1",
"formula_reduced": "HCNO",
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"spacegroup": 6
},
{
"id": "jvasp-111628",
"created_at": "2022-09-04T14:38:41.826894Z",
"updated_at": "2022-09-04T14:38:41.826916Z",
"structure_string": "Mg4 B4 As2 Ir10\n1.0\n9.487380 -0.000000 0.000000\n-0.000000 9.487380 -0.000000\n0.000000 -0.000000 2.991542\nMg B As Ir\n4 4 2 10\ndirect\n0.825117 0.325117 0.000000 Mg\n0.174883 0.674883 0.000000 Mg\n0.325117 0.174883 0.000000 Mg\n0.674883 0.825117 0.000000 Mg\n0.625219 0.125219 0.000000 B\n0.374781 0.874781 0.000000 B\n0.125219 0.374781 0.000000 B\n0.874781 0.625219 0.000000 B\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.000000 As\n0.073378 0.215830 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.715830 0.573378 0.500000 Ir\n0.284170 0.426622 0.500000 Ir\n0.215830 0.926622 0.500000 Ir\n0.784170 0.073378 0.500000 Ir\n0.426622 0.715830 0.500000 Ir\n0.573378 0.284170 0.500000 Ir\n0.926622 0.784170 0.500000 Ir\n",
"nsites": 20,
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"elements": [
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],
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"density": 13.643952701601785,
"density_atomic": 0.07427493826397213,
"volume": 269.2698300053817,
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"formula_full": "Mg4 B4 As2 Ir10",
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"formula_anonymous": "AB2C2D5",
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"spacegroup": 127
},
{
"id": "jvasp-111932",
"created_at": "2022-09-04T14:38:41.843499Z",
"updated_at": "2022-09-04T14:38:41.843519Z",
"structure_string": "Li3 Nb1 V4 O8\n1.0\n5.045924 0.025714 2.870372\n1.657410 4.766026 2.870372\n-0.081457 -0.058228 5.988878\nLi Nb V O\n3 1 4 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.499999 -0.000001 0.500001 Li\n-0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.000000 V\n0.500000 -0.000000 0.000000 V\n-0.000000 0.500000 -0.000000 V\n0.499999 0.500000 0.500000 V\n0.245387 0.245387 0.251493 O\n0.755582 0.239860 0.260670 O\n0.239860 0.755583 0.260670 O\n0.754612 0.754613 0.748507 O\n0.751317 0.751318 0.244370 O\n0.244417 0.760140 0.739330 O\n0.760139 0.244417 0.739330 O\n0.248681 0.248682 0.755630 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.11000646056627351,
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"formula_full": "Li3 Nb1 V4 O8",
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},
{
"id": "jvasp-112623",
"created_at": "2022-09-04T14:38:41.872978Z",
"updated_at": "2022-09-04T14:38:41.872993Z",
"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
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],
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"formula_full": "Ti1 Nb6 Tl2 O18",
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},
{
"id": "jvasp-111952",
"created_at": "2022-09-04T14:38:41.902847Z",
"updated_at": "2022-09-04T14:38:41.902870Z",
"structure_string": "Li3 Mg1 Ni4 O8\n1.0\n5.032614 -0.017992 2.872763\n1.659577 4.751140 2.872763\n-0.025439 -0.017992 5.794768\nLi Mg Ni O\n3 1 4 8\ndirect\n0.000000 0.500000 -0.000000 Li\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mg\n0.499999 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 -0.000001 Ni\n0.750821 0.266893 0.750821 O\n0.249179 0.733108 0.249178 O\n0.733107 0.249179 0.249178 O\n0.258773 0.258774 0.258773 O\n0.741226 0.741227 0.741226 O\n0.266892 0.750822 0.750821 O\n0.249178 0.249179 0.733108 O\n0.750821 0.750822 0.266892 O\n",
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],
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"density_atomic": 0.1148991213433721,
"volume": 139.25258794786208,
"volume_molar": 5.241241786351906,
"formula_full": "Li3 Mg1 Ni4 O8",
"formula_reduced": "Li3Mg(NiO2)4",
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{
"id": "jvasp-111881",
"created_at": "2022-09-04T14:38:41.947076Z",
"updated_at": "2022-09-04T14:38:41.947103Z",
"structure_string": "Sr3 Nb1 Co1 O7\n1.0\n3.909865 -0.004686 0.703412\n-0.124722 3.904911 0.719673\n0.109918 0.069515 10.607183\nSr Nb Co O\n3 1 1 7\ndirect\n0.308139 0.308086 0.383838 Sr\n0.678495 0.678530 0.642928 Sr\n0.515588 0.515632 0.968722 Sr\n0.905542 0.905485 0.189039 Nb\n0.100046 0.100081 0.799822 Co\n0.595146 0.095181 0.809624 O\n0.095126 0.595179 0.809624 O\n0.401555 0.901512 0.197000 O\n0.901604 0.401507 0.196998 O\n0.000790 0.000794 -0.001588 O\n0.193605 0.193642 0.612694 O\n0.804376 0.804356 0.391294 O\n",
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],
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"formula_full": "Sr3 Nb1 Co1 O7",
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"formula_anonymous": "ABC3D7",
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},
{
"id": "jvasp-111957",
"created_at": "2022-09-04T14:38:41.965551Z",
"updated_at": "2022-09-04T14:38:41.965586Z",
"structure_string": "Li4 Ni3 Bi1 O8\n1.0\n5.213493 -0.020475 2.952252\n1.711425 4.924626 2.952252\n-0.028912 -0.020475 5.991283\nLi Ni Bi O\n4 3 1 8\ndirect\n0.000000 0.500000 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Li\n0.500001 0.499999 0.499999 Li\n0.000001 0.500000 0.499999 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 -0.000001 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.252331 0.739065 0.252329 O\n0.252331 0.252329 0.739064 O\n0.739065 0.252329 0.252330 O\n0.735593 0.735591 0.735591 O\n0.264408 0.264407 0.264407 O\n0.260936 0.747669 0.747669 O\n0.747670 0.747669 0.260935 O\n0.747670 0.260934 0.747669 O\n",
"nsites": 16,
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"elements": [
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],
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"volume": 154.66693991370795,
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"formula_full": "Li4 Ni3 Bi1 O8",
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"formula_anonymous": "AB3C4D8",
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},
{
"id": "jvasp-112696",
"created_at": "2022-09-04T14:38:41.851341Z",
"updated_at": "2022-09-04T14:38:41.851393Z",
"structure_string": "Ce4 Ni2 Sn4 Pt2\n1.0\n4.590813 0.000000 0.000000\n0.000000 7.391491 0.000000\n0.000000 -0.000000 7.907453\nCe Ni Sn Pt\n4 2 4 2\ndirect\n0.500000 0.481703 0.550737 Ce\n0.500000 0.981703 0.449263 Ce\n-0.000000 0.510949 0.950293 Ce\n-0.000000 0.010949 0.049707 Ce\n-0.000000 0.798700 0.663617 Ni\n-0.000000 0.298700 0.336382 Ni\n0.500000 0.311375 0.175952 Sn\n0.500000 0.811375 0.824047 Sn\n-0.000000 0.676841 0.347590 Sn\n-0.000000 0.176841 0.652410 Sn\n0.500000 0.220431 0.838963 Pt\n0.500000 0.720431 0.161037 Pt\n",
"nsites": 12,
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"elements": [
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],
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"density": 9.548101013140148,
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"volume": 268.3232307787474,
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"formula_full": "Ce4 Ni2 Sn4 Pt2",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 26
},
{
"id": "jvasp-112705",
"created_at": "2022-09-04T14:38:41.852794Z",
"updated_at": "2022-09-04T14:38:41.852822Z",
"structure_string": "Ba4 Bi1 Pb3 O12\n1.0\n4.352488 0.000000 0.000000\n0.000000 4.352488 0.000000\n-0.000000 -0.000000 17.440280\nBa Bi Pb O\n4 1 3 12\ndirect\n0.500000 0.500000 0.869680 Ba\n0.500000 0.500000 0.623118 Ba\n0.500000 0.500000 0.376882 Ba\n0.500000 0.500000 0.130320 Ba\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.749082 Pb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.250918 Pb\n0.000000 0.000000 0.625444 O\n0.000000 0.000000 0.876256 O\n0.500000 -0.000000 -0.000000 O\n0.500000 -0.000000 0.246374 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.500000 0.246374 O\n0.000000 0.000000 0.374556 O\n-0.000000 0.500000 0.753626 O\n0.500000 -0.000000 0.753626 O\n0.000000 0.000000 0.123744 O\n",
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"elements": [
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],
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"volume": 330.3913115826127,
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"formula_full": "Ba4 Bi1 Pb3 O12",
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}
]
}