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{
"id": "jvasp-101934",
"created_at": "2022-09-04T14:37:03.095972Z",
"updated_at": "2022-09-04T14:37:03.095993Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n5.497436 -0.014742 -1.405059\n-3.167713 4.713046 -1.371519\n0.031213 0.159886 6.450794\nZr H C O\n1 6 5 4\ndirect\n0.253647 0.260803 0.234471 Zr\n0.612745 0.820912 0.097249 H\n0.802809 0.930891 0.747309 H\n-0.002875 0.918415 0.526710 H\n0.651866 0.254387 -0.002682 H\n0.513033 0.415015 0.907649 H\n0.132489 0.683761 0.703921 H\n0.842915 0.978584 0.931521 C\n0.043925 0.078545 0.454649 C\n0.949497 0.484047 0.562191 C\n0.244368 0.627395 0.224003 C\n0.003478 0.281140 0.491772 C\n0.260410 0.832448 0.208524 O\n0.705039 0.460481 0.475087 O\n0.482814 0.272755 0.976164 O\n0.581326 0.777529 0.933379 O\n",
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{
"id": "jvasp-50476",
"created_at": "2022-09-04T14:36:45.029316Z",
"updated_at": "2022-09-04T14:36:45.029343Z",
"structure_string": "Ca2 Ti6 N2 O11\n1.0\n3.760512 -0.008709 0.002924\n-1.861929 7.436821 0.007159\n-0.012383 -1.846772 9.376851\nCa Ti N O\n2 6 2 11\ndirect\n0.550883 0.102997 0.732557 Ca\n0.467694 0.936118 0.195275 Ca\n0.126835 0.254807 0.069120 Ti\n0.158974 0.319046 0.434588 Ti\n0.236338 0.473827 0.748754 Ti\n0.776447 0.554202 0.244607 Ti\n0.835046 0.671495 0.570780 Ti\n0.888549 0.778300 0.893836 Ti\n0.293496 0.588297 0.587140 N\n0.937122 0.875577 0.727796 N\n0.846111 0.693535 0.114741 O\n0.355740 0.712676 0.900191 O\n0.238095 0.477458 0.243953 O\n0.751370 0.503901 0.771107 O\n0.055820 0.112499 0.302418 O\n0.640720 0.282595 0.113205 O\n0.143111 0.287325 0.887560 O\n0.116926 0.234866 0.609613 O\n0.876278 0.754497 0.400196 O\n0.696265 0.393684 0.425689 O\n0.000107 0.001372 0.026753 O\n",
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"elements": [
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"formula_full": "Ca2 Ti6 N2 O11",
"formula_reduced": "Ca2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
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{
"id": "jvasp-103883",
"created_at": "2022-09-04T14:36:55.635981Z",
"updated_at": "2022-09-04T14:36:55.636004Z",
"structure_string": "Ti1 H18 C10 O4\n1.0\n4.853474 0.105298 0.984339\n0.899336 6.539061 1.421801\n-0.221833 -0.099609 8.851490\nTi H C O\n1 18 10 4\ndirect\n0.252022 0.259730 0.813203 Ti\n0.429357 0.623734 0.126061 H\n0.481583 0.389806 0.253497 H\n0.945114 0.635280 0.087996 H\n0.000754 0.399109 0.210457 H\n0.870743 0.579803 0.675575 H\n0.004979 0.657836 0.360491 H\n0.696383 0.557971 0.434050 H\n0.223581 0.564966 0.577494 H\n0.129581 0.662718 0.758426 H\n0.423501 0.859063 0.280471 H\n-0.019469 0.920204 0.920738 H\n0.507418 0.881756 0.550871 H\n0.439639 0.117678 0.429004 H\n0.205189 0.955016 0.050068 H\n0.953155 0.133569 0.368623 H\n0.024250 0.897301 0.491158 H\n0.353117 0.853983 0.874061 H\n0.731329 0.958176 0.200652 H\n0.585030 0.486609 0.153369 C\n0.848584 0.540187 0.190904 C\n0.800583 0.650215 0.331191 C\n0.631260 0.866924 0.305449 C\n0.594576 0.977998 0.445092 C\n0.636486 0.376074 0.015577 C\n0.844906 0.141034 0.610032 C\n0.090084 0.552870 0.691267 C\n0.181602 0.959788 0.927889 C\n0.864605 0.033815 0.472163 C\n0.877574 0.328120 0.949266 O\n0.066012 0.169952 0.646009 O\n0.602278 0.198079 0.685502 O\n0.418065 0.336635 0.972123 O\n",
"nsites": 33,
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"volume": 282.076797015498,
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"formula_full": "Ti1 H18 C10 O4",
"formula_reduced": "TiH18(C5O2)2",
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{
"id": "jvasp-105018",
"created_at": "2022-09-04T14:36:47.314451Z",
"updated_at": "2022-09-04T14:36:47.314476Z",
"structure_string": "K2 Hg1 Bi1 Cl6\n1.0\n6.740251 -0.000000 3.891485\n2.246750 6.354769 3.891485\n-0.000000 -0.000000 7.782971\nK Hg Bi Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Hg\n0.000000 0.000000 0.000000 Bi\n0.754222 0.245778 0.245778 Cl\n0.245778 0.245778 0.754223 Cl\n0.245778 0.754222 0.754223 Cl\n0.245778 0.754222 0.245778 Cl\n0.754222 0.245778 0.754223 Cl\n0.754222 0.754222 0.245779 Cl\n",
"nsites": 10,
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"elements": [
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"Hg",
"Bi",
"Cl"
],
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"density": 3.489206615966978,
"density_atomic": 0.029997064018983804,
"volume": 333.36595853752374,
"volume_molar": 20.075767269052918,
"formula_full": "K2 Hg1 Bi1 Cl6",
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{
"id": "jvasp-107053",
"created_at": "2022-09-04T14:36:47.346384Z",
"updated_at": "2022-09-04T14:36:47.346401Z",
"structure_string": "La1 Ti2 Tl1 O6\n1.0\n4.845458 -0.000000 2.797526\n1.615153 4.568342 2.797526\n-0.000000 -0.000000 5.595053\nLa Ti Tl O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750001 Ti\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000001 O\n-0.000000 0.500000 0.000001 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 7.17332971788922,
"density_atomic": 0.08074252983112466,
"volume": 123.85046667370084,
"volume_molar": 7.458449435007155,
"formula_full": "La1 Ti2 Tl1 O6",
"formula_reduced": "LaTi2TlO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-101216",
"created_at": "2022-09-04T14:36:45.338702Z",
"updated_at": "2022-09-04T14:36:45.338719Z",
"structure_string": "Cd1 In1 As1 Se1\n1.0\n4.188443 0.005838 6.338534\n1.909387 3.727913 6.338534\n0.009534 0.005838 7.597367\nCd In As Se\n1 1 1 1\ndirect\n0.002572 0.002572 0.002572 Cd\n0.498294 0.498295 0.498294 In\n0.125792 0.125792 0.125792 As\n0.623341 0.623342 0.623342 Se\n",
"nsites": 4,
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},
{
"id": "jvasp-34637",
"created_at": "2022-09-04T14:36:46.085046Z",
"updated_at": "2022-09-04T14:36:46.085082Z",
"structure_string": "Ba2 Na4 Si4 O12\n1.0\n0.000000 5.735304 0.007988\n4.797819 0.000000 0.000000\n0.000000 -0.304633 -11.464334\nBa Na Si O\n2 4 4 12\ndirect\n0.251871 0.742289 0.096816 Ba\n0.748129 0.242289 0.903183 Ba\n0.181330 0.756007 0.485277 Na\n0.705195 0.753645 0.678938 Na\n0.818669 0.256007 0.514723 Na\n0.294805 0.253645 0.321062 Na\n0.222216 0.803713 0.804752 Si\n0.323422 0.296424 0.651739 Si\n0.777784 0.303712 0.195247 Si\n0.676578 0.796424 0.348260 Si\n0.176483 0.130277 0.756147 O\n0.224377 0.234366 0.521233 O\n0.601006 0.251021 0.677479 O\n0.012931 0.225799 0.127228 O\n0.823517 0.630277 0.243852 O\n0.398994 0.751021 0.322521 O\n0.460112 0.773153 0.883335 O\n0.775623 0.734366 0.478766 O\n0.746016 0.132307 0.321392 O\n0.253984 0.632307 0.678607 O\n0.987069 0.725799 0.872771 O\n0.539888 0.273153 0.116665 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.0697412329805842,
"volume": 315.451836163045,
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"formula_full": "Ba2 Na4 Si4 O12",
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},
{
"id": "jvasp-101951",
"created_at": "2022-09-04T14:36:47.404455Z",
"updated_at": "2022-09-04T14:36:47.404464Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.972259 -0.010912 -0.170243\n-1.005609 4.181129 -0.926771\n0.104663 0.111279 8.317823\nCd H C O\n1 6 5 4\ndirect\n0.226051 0.209788 0.759594 Cd\n0.736554 0.366062 0.452042 H\n0.351526 0.360845 0.342574 H\n0.933305 0.464271 0.206350 H\n0.375050 0.573712 0.098970 H\n0.029797 0.853865 0.331759 H\n0.545858 0.984895 0.186844 H\n0.523396 0.746168 0.546607 C\n0.599166 0.518217 0.399085 C\n0.817446 0.654495 0.270311 C\n0.613520 0.757865 0.138545 C\n0.815900 0.782600 0.988013 C\n0.269183 0.651519 0.629661 O\n0.704616 0.032924 0.588854 O\n0.039104 0.041149 0.988964 O\n0.762239 0.537974 0.868653 O\n",
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"density_atomic": 0.1154736194556168,
"volume": 138.55978599640005,
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"formula_full": "Cd1 H6 C5 O4",
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{
"id": "jvasp-104885",
"created_at": "2022-09-04T14:37:02.086466Z",
"updated_at": "2022-09-04T14:37:02.086491Z",
"structure_string": "Ce2 Si2 Ru4 C2\n1.0\n5.940731 0.004331 0.000000\n-4.658418 3.686657 0.000000\n0.000000 0.000000 7.125825\nCe Si Ru C\n2 2 4 2\ndirect\n0.553070 0.446930 0.250000 Ce\n0.446930 0.553070 0.750001 Ce\n0.273313 0.726688 0.250000 Si\n0.726687 0.273313 0.750001 Si\n0.835727 0.164272 0.056408 Ru\n0.164272 0.835728 0.943592 Ru\n0.164272 0.835728 0.556409 Ru\n0.835727 0.164272 0.443592 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.128960716881236,
"density_atomic": 0.06401656076058498,
"volume": 156.20957891503917,
"volume_molar": 9.407160722866939,
"formula_full": "Ce2 Si2 Ru4 C2",
"formula_reduced": "CeSiRu2C",
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{
"id": "jvasp-104695",
"created_at": "2022-09-04T14:36:55.535697Z",
"updated_at": "2022-09-04T14:36:55.535728Z",
"structure_string": "Sm1 Mn1 Co3 Cu1\n1.0\n5.002144 0.000000 0.000000\n-2.501071 4.331984 0.000000\n0.000000 -0.000000 3.880781\nSm Mn Co Cu\n1 1 3 1\ndirect\n0.666666 0.333333 -0.000000 Sm\n0.333333 0.666666 -0.000000 Mn\n0.666034 0.833017 0.500000 Co\n0.166982 0.833017 0.500000 Co\n0.166983 0.333965 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 6,
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],
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"formula_full": "Sm1 Mn1 Co3 Cu1",
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"spacegroup": 187
},
{
"id": "jvasp-107138",
"created_at": "2022-09-04T14:36:55.493107Z",
"updated_at": "2022-09-04T14:36:55.493129Z",
"structure_string": "Rb2 Na1 Ir1 F6\n1.0\n5.233599 -0.000000 3.021620\n1.744533 4.934284 3.021620\n-0.000000 -0.000000 6.043240\nRb Na Ir F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.749999 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ir\n0.238584 0.238584 0.761416 F\n0.238584 0.761415 0.761416 F\n0.761416 0.761415 0.238585 F\n0.238584 0.761415 0.238585 F\n0.761416 0.238584 0.761416 F\n0.761416 0.238584 0.238584 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 5.321572666957078,
"density_atomic": 0.06407750184397383,
"volume": 156.06101536775893,
"volume_molar": 9.398214016931675,
"formula_full": "Rb2 Na1 Ir1 F6",
"formula_reduced": "Rb2NaIrF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-102413",
"created_at": "2022-09-04T14:36:46.090338Z",
"updated_at": "2022-09-04T14:36:46.090357Z",
"structure_string": "K1 Rb2 Ir1 F6\n1.0\n5.499080 -0.000000 3.174895\n1.833027 5.184582 3.174895\n-0.000000 -0.000000 6.349791\nK Rb Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500001 K\n0.750001 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ir\n0.773776 0.226225 0.226225 F\n0.226225 0.226225 0.773776 F\n0.226225 0.773775 0.773776 F\n0.226225 0.773775 0.226225 F\n0.773776 0.226225 0.773776 F\n0.773776 0.773775 0.226226 F\n",
"nsites": 10,
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"elements": [
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],
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"volume": 181.03527934183842,
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"formula_full": "K1 Rb2 Ir1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
}
]
}