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{
"id": "jvasp-116988",
"created_at": "2022-09-04T14:38:47.762704Z",
"updated_at": "2022-09-04T14:38:47.762731Z",
"structure_string": "Ce3 Ni2 Ge7\n1.0\n12.881583 -0.016641 0.000000\n-12.174870 4.208086 0.000000\n-0.000000 -0.000000 4.293380\nCe Ni Ge\n3 2 7\ndirect\n0.683987 0.316014 0.500000 Ce\n0.316014 0.683988 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.871752 0.128249 -0.000000 Ni\n0.128249 0.871752 -0.000000 Ni\n0.587668 0.412333 -0.000000 Ge\n0.412333 0.587668 -0.000000 Ge\n0.778977 0.221023 -0.000000 Ge\n0.221024 0.778978 -0.000000 Ge\n0.912020 0.087981 0.500000 Ge\n0.087981 0.912020 0.500000 Ge\n0.500000 0.500001 0.500000 Ge\n",
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{
"id": "jvasp-117347",
"created_at": "2022-09-04T14:38:26.483302Z",
"updated_at": "2022-09-04T14:38:26.483321Z",
"structure_string": "Sb4 Cl14 F6\n1.0\n7.476133 0.035048 6.368280\n3.616891 6.543080 6.368280\n0.048542 0.028785 12.698373\nSb Cl F\n4 14 6\ndirect\n0.243785 0.212183 0.821663 Sb\n0.787817 0.756215 0.178337 Sb\n0.011065 0.890586 0.276460 Sb\n0.109414 -0.011065 0.723540 Sb\n0.099341 0.450329 0.189279 Cl\n0.549670 0.900659 0.810721 Cl\n0.289891 0.135124 0.479326 Cl\n0.864876 0.710109 0.520674 Cl\n0.600743 0.650011 0.431863 Cl\n0.349989 0.399257 0.568137 Cl\n0.701269 0.697760 0.083765 Cl\n0.310649 0.605881 0.208363 Cl\n0.394118 0.689351 0.791637 Cl\n0.787255 0.282265 0.738899 Cl\n0.717735 0.212745 0.261101 Cl\n0.041077 0.839201 0.688024 Cl\n0.160799 -0.041077 0.311975 Cl\n0.302239 0.298731 0.916235 Cl\n0.119083 0.042452 0.038132 F\n0.144257 0.116838 0.787929 F\n0.883162 0.855743 0.212071 F\n-0.037603 0.423195 0.855231 F\n0.576805 0.037602 0.144768 F\n0.957547 0.880918 0.961868 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-F-Sb",
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"density_atomic": 0.0389082012697363,
"volume": 616.8365336042341,
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"formula_full": "Sb4 Cl14 F6",
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"spacegroup": 5
},
{
"id": "jvasp-12545",
"created_at": "2022-09-04T14:38:26.807028Z",
"updated_at": "2022-09-04T14:38:26.807056Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.938390 -0.000000 -0.936730\n-0.177682 4.935192 -0.936730\n0.008124 0.008422 13.528661\nRb Mn Cl\n3 2 7\ndirect\n0.181633 0.181633 0.363265 Rb\n0.818367 0.818366 0.636735 Rb\n0.000000 0.000000 0.000000 Rb\n0.401534 0.401534 0.803069 Mn\n0.598466 0.598465 0.196931 Mn\n0.905342 0.405342 0.810685 Cl\n0.405342 0.905341 0.810685 Cl\n0.094658 0.594657 0.189315 Cl\n0.594658 0.094658 0.189315 Cl\n0.693879 0.693878 0.387757 Cl\n0.500000 0.500000 -0.000000 Cl\n0.306121 0.306121 0.612243 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.03638600500408579,
"volume": 329.79712938126943,
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"formula_full": "Rb3 Mn2 Cl7",
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"formula_anonymous": "A2B3C7",
"energy_above_hull": 0.5126310796048849,
"spacegroup": 139
},
{
"id": "jvasp-112321",
"created_at": "2022-09-04T14:38:26.538753Z",
"updated_at": "2022-09-04T14:38:26.538780Z",
"structure_string": "Sr6 Sn4 S14\n1.0\n4.009073 -0.000000 0.000000\n0.000000 11.522635 0.000000\n-0.000000 -0.000000 12.808981\nSr Sn S\n6 4 14\ndirect\n0.500000 0.115269 0.150647 Sr\n0.500000 0.884730 0.849353 Sr\n0.500000 0.384731 0.650647 Sr\n0.500000 0.615269 0.349353 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.282694 0.394115 Sn\n-0.000000 0.717306 0.605885 Sn\n-0.000000 0.217306 0.894115 Sn\n-0.000000 0.782694 0.105885 Sn\n-0.000000 0.797484 0.430455 S\n-0.000000 0.202515 0.569545 S\n-0.000000 0.702515 0.930455 S\n-0.000000 0.297484 0.069545 S\n-0.000000 0.580739 0.176708 S\n-0.000000 0.419260 0.823292 S\n0.500000 0.647338 0.706551 S\n-0.000000 0.080740 0.323292 S\n0.500000 0.852662 0.206551 S\n0.500000 0.147338 0.793449 S\n0.000000 0.000000 0.000000 S\n0.500000 0.352662 0.293449 S\n-0.000000 0.919260 0.676708 S\n-0.000000 0.500000 0.500000 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.067691217754433,
"density_atomic": 0.04056027500810372,
"volume": 591.7119643593376,
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"formula_full": "Sr6 Sn4 S14",
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},
{
"id": "jvasp-86676",
"created_at": "2022-09-04T14:35:41.147129Z",
"updated_at": "2022-09-04T14:35:41.147162Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717301 0.000000 -0.894793\n-0.169728 4.714247 -0.894793\n0.550048 0.570208 15.781909\nRb Mn Cl\n3 2 7\ndirect\n0.187515 0.187516 0.375032 Rb\n0.812484 0.812485 0.624969 Rb\n0.500000 0.500000 0.000000 Rb\n0.372829 0.372830 0.745659 Mn\n0.627170 0.627171 0.254342 Mn\n0.705470 0.705471 0.410941 Cl\n0.111308 0.611309 0.222616 Cl\n0.388691 0.888692 0.777384 Cl\n0.888691 0.388692 0.777384 Cl\n0.294529 0.294530 0.589059 Cl\n0.000000 0.000000 0.000000 Cl\n0.611308 0.111309 0.222616 Cl\n",
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"density": 2.8678366924624665,
"density_atomic": 0.03372870529178706,
"volume": 355.78003650564085,
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"formula_full": "Rb3 Mn2 Cl7",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 139
},
{
"id": "jvasp-98004",
"created_at": "2022-09-04T14:36:06.496214Z",
"updated_at": "2022-09-04T14:36:06.496240Z",
"structure_string": "Ca6 Mn4 O14\n1.0\n5.182445 0.000000 -1.409989\n0.000000 5.257465 0.000000\n-0.085008 -0.000000 9.916639\nCa Mn O\n6 4 14\ndirect\n0.553158 0.750001 0.629304 Ca\n0.923854 0.750001 0.370696 Ca\n0.076145 0.250000 0.629304 Ca\n0.446841 0.250000 0.370696 Ca\n0.744380 0.750001 -0.000000 Ca\n0.255619 0.250000 -0.000000 Ca\n0.150212 0.750001 0.802560 Mn\n0.849787 0.250000 0.197439 Mn\n0.652347 0.250000 0.802560 Mn\n0.347652 0.750001 0.197440 Mn\n0.113351 0.500000 0.226702 O\n0.886648 0.000000 0.773298 O\n0.108627 0.750001 0.606759 O\n0.113351 0.000000 0.226702 O\n0.886648 0.500000 0.773298 O\n0.417240 0.000000 0.834481 O\n0.582759 0.500000 0.165519 O\n0.582759 0.000000 0.165519 O\n0.417240 0.500000 0.834481 O\n0.498131 0.250000 0.606759 O\n0.891372 0.250000 0.393241 O\n0.501868 0.750001 0.393241 O\n0.826016 0.250000 -0.000000 O\n0.173983 0.750001 -0.000000 O\n",
"nsites": 24,
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],
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"density": 4.214811128904916,
"density_atomic": 0.08903273511199043,
"volume": 269.56377303035157,
"volume_molar": 6.763962437439454,
"formula_full": "Ca6 Mn4 O14",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 63
},
{
"id": "jvasp-97588",
"created_at": "2022-09-04T14:36:02.803218Z",
"updated_at": "2022-09-04T14:36:02.803243Z",
"structure_string": "La3 Ni2 Sn7\n1.0\n4.585698 0.000000 -0.792045\n0.000000 4.652387 0.000000\n0.071695 0.000000 14.086003\nLa Ni Sn\n3 2 7\ndirect\n0.184509 0.000000 0.369019 La\n0.815490 0.000000 0.630981 La\n0.500000 0.500000 -0.000000 La\n0.371905 0.500000 0.743811 Ni\n0.628095 0.500000 0.256189 Ni\n0.089753 0.500000 0.179506 Sn\n0.910247 0.500000 0.820493 Sn\n0.281591 0.500000 0.563182 Sn\n0.718409 0.500000 0.436817 Sn\n0.000000 0.000000 0.000000 Sn\n0.589645 0.000000 0.179289 Sn\n0.410355 0.000000 0.820710 Sn\n",
"nsites": 12,
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"elements": [
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"density": 7.53623363891987,
"density_atomic": 0.039896110588389294,
"volume": 300.7811995461102,
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"formula_full": "La3 Ni2 Sn7",
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"spacegroup": 65
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{
"id": "jvasp-52552",
"created_at": "2022-09-04T14:35:59.687027Z",
"updated_at": "2022-09-04T14:35:59.687055Z",
"structure_string": "Sr6 Hf4 O14\n1.0\n5.737327 0.000000 0.000000\n0.000000 5.737124 0.000000\n-2.868664 0.000000 10.682687\nSr Hf O\n6 4 14\ndirect\n0.061467 0.250000 0.622935 Sr\n0.438534 0.250000 0.377066 Sr\n0.561467 0.749999 0.622935 Sr\n0.250000 0.250000 -0.000000 Sr\n0.750000 0.749999 -0.000000 Sr\n0.938534 0.749999 0.377066 Sr\n0.151807 0.749999 0.803614 Hf\n0.651807 0.250000 0.803614 Hf\n0.348194 0.749999 0.196387 Hf\n0.848194 0.250000 0.196387 Hf\n0.647223 0.949486 0.193373 O\n0.953851 0.449486 0.806627 O\n0.852779 0.949486 0.806627 O\n0.546151 0.449486 0.193373 O\n0.446154 0.749999 0.392307 O\n0.553847 0.250000 0.607693 O\n0.046151 0.550513 0.193373 O\n0.453850 0.550513 0.806627 O\n0.147223 0.050514 0.193373 O\n0.352778 0.050514 0.806627 O\n0.750000 0.250000 -0.000000 O\n0.053847 0.749999 0.607693 O\n0.250000 0.749999 -0.000000 O\n0.946155 0.250000 0.392307 O\n",
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],
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"density": 6.912074331628881,
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"volume": 351.6287232837334,
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"formula_full": "Sr6 Hf4 O14",
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{
"id": "jvasp-87047",
"created_at": "2022-09-04T14:35:59.897665Z",
"updated_at": "2022-09-04T14:35:59.897695Z",
"structure_string": "Ca3 Ni7 B2\n1.0\n4.838024 0.001198 5.994746\n2.118101 4.349728 5.994746\n0.001914 0.001198 7.703470\nCa Ni B\n3 7 2\ndirect\n0.644561 0.644563 0.644564 Ca\n0.355437 0.355438 0.355438 Ca\n0.499999 0.500001 0.500001 Ca\n0.061832 0.571693 0.061833 Ni\n0.061832 0.061833 0.571693 Ni\n0.571692 0.061833 0.061833 Ni\n0.428306 0.938169 0.938169 Ni\n0.938166 0.938169 0.428309 Ni\n0.938165 0.428309 0.938169 Ni\n0.000000 0.000000 0.000000 Ni\n0.830956 0.830959 0.830959 B\n0.169042 0.169043 0.169043 B\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.664586036490145,
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"volume": 162.02352819436592,
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"formula_full": "Ca3 Ni7 B2",
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{
"id": "jvasp-26682",
"created_at": "2022-09-04T14:37:55.925144Z",
"updated_at": "2022-09-04T14:37:55.925154Z",
"structure_string": "K3 Co2 F7\n1.0\n3.984622 0.000000 -0.752442\n-0.142089 3.982087 -0.752442\n0.015813 0.016388 11.010417\nK Co F\n3 2 7\ndirect\n0.684750 0.684752 0.369504 K\n0.500000 0.500000 0.000000 K\n0.315248 0.315249 0.630497 K\n0.096579 0.096579 0.193158 Co\n0.903420 0.903422 0.806843 Co\n0.595194 0.095195 0.190390 F\n0.807420 0.807422 0.614842 F\n0.904804 0.404806 0.809611 F\n0.404804 0.904806 0.809611 F\n0.000000 0.000000 0.000000 F\n0.192579 0.192579 0.385158 F\n0.095194 0.595195 0.190390 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.497262107629946,
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"volume": 174.80178070715743,
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"formula_full": "K3 Co2 F7",
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"formula_anonymous": "A2B3C7",
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},
{
"id": "jvasp-86076",
"created_at": "2022-09-04T14:36:20.417568Z",
"updated_at": "2022-09-04T14:36:20.417597Z",
"structure_string": "Rb3 Mn2 Cl7\n1.0\n4.717214 0.000000 -0.894776\n-0.169724 4.714160 -0.894776\n0.549961 0.570118 15.781212\nRb Mn Cl\n3 2 7\ndirect\n0.187504 0.187504 0.375009 Rb\n0.812496 0.812496 0.624990 Rb\n0.500000 0.500000 -0.000000 Rb\n0.372835 0.372835 0.745670 Mn\n0.627165 0.627165 0.254330 Mn\n0.705471 0.705471 0.410941 Cl\n0.111298 0.611298 0.222594 Cl\n0.388703 0.888703 0.777405 Cl\n0.888702 0.388703 0.777405 Cl\n0.294529 0.294529 0.589058 Cl\n0.000000 0.000000 0.000000 Cl\n0.611297 0.111298 0.222594 Cl\n",
"nsites": 12,
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],
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"density": 2.868073620429172,
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"volume": 355.75064596278895,
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"formula_full": "Rb3 Mn2 Cl7",
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"spacegroup": 139
},
{
"id": "jvasp-96980",
"created_at": "2022-09-04T14:36:38.373749Z",
"updated_at": "2022-09-04T14:36:38.373773Z",
"structure_string": "Ca3 Mn2 O7\n1.0\n3.682409 -0.000000 -0.680770\n-0.125855 3.680258 -0.680770\n-0.058543 -0.060579 9.983130\nCa Mn O\n3 2 7\ndirect\n0.500000 0.500001 1.000000 Ca\n0.316375 0.316374 0.632748 Ca\n0.683626 0.683627 0.367253 Ca\n0.099945 0.099945 0.199890 Mn\n0.900057 0.900056 0.800110 Mn\n0.902408 0.402406 0.804814 O\n0.402410 0.902407 0.804815 O\n0.097593 0.597592 0.195185 O\n0.597594 0.097594 0.195185 O\n0.802188 0.802187 0.604374 O\n0.000000 0.000000 0.000000 O\n0.197814 0.197814 0.395626 O\n",
"nsites": 12,
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"elements": [
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],
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"volume": 134.9897975715116,
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"formula_full": "Ca3 Mn2 O7",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 139
}
]
}