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{
"id": "jvasp-113168",
"created_at": "2022-09-04T14:38:47.426331Z",
"updated_at": "2022-09-04T14:38:47.426354Z",
"structure_string": "Cr4 B4 Pb4 O16\n1.0\n5.979857 -0.000000 0.000000\n0.000000 6.803373 0.000000\n-0.000000 -0.000000 8.328754\nCr B Pb O\n4 4 4 16\ndirect\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.774721 0.738092 B\n0.250000 0.274722 0.761907 B\n0.750000 0.725278 0.238092 B\n0.750000 0.225278 0.261908 B\n0.750000 0.958518 0.637114 Pb\n0.250000 0.041482 0.362886 Pb\n0.750000 0.458518 0.862886 Pb\n0.250000 0.541482 0.137114 Pb\n0.548226 0.174588 0.191503 O\n0.048226 0.825412 0.808496 O\n0.750000 0.610639 0.615711 O\n0.250000 0.389361 0.384289 O\n0.750000 0.110639 0.884289 O\n0.250000 0.889361 0.115711 O\n0.250000 0.674681 0.591213 O\n0.548226 0.674587 0.308497 O\n0.750000 0.325318 0.408786 O\n0.250000 0.174681 0.908786 O\n0.951774 0.174588 0.191503 O\n0.451774 0.825412 0.808496 O\n0.451774 0.325412 0.691503 O\n0.048226 0.325412 0.691503 O\n0.750000 0.825318 0.091213 O\n0.951774 0.674587 0.308497 O\n",
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{
"id": "jvasp-9241",
"created_at": "2022-09-04T14:38:13.826337Z",
"updated_at": "2022-09-04T14:38:13.826358Z",
"structure_string": "Mg2 Cr4 O12\n1.0\n4.878857 -0.033230 0.045162\n-0.060193 5.130487 -0.007230\n0.059488 -0.011045 7.271858\nMg Cr O\n2 4 12\ndirect\n0.533303 0.570623 0.259492 Mg\n0.028766 0.923556 0.759060 Mg\n0.512044 0.006996 0.023344 Cr\n0.027244 0.481809 0.011629 Cr\n0.012028 0.479630 0.522014 Cr\n0.529497 0.006000 0.513419 Cr\n0.627306 0.028353 0.740440 O\n0.127802 0.474947 0.240291 O\n0.679237 0.317817 0.058269 O\n0.178652 0.197687 0.935455 O\n0.783426 0.793310 0.433484 O\n0.789018 0.803637 0.046701 O\n0.281156 0.717939 0.934248 O\n0.381855 0.969275 0.240032 O\n0.177777 0.186961 0.559554 O\n0.681548 0.306131 0.436395 O\n0.288495 0.705177 0.546231 O\n0.883039 0.530225 0.739832 O\n",
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"volume": 181.99256657583183,
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"formula_full": "Mg2 Cr4 O12",
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"spacegroup": 7
},
{
"id": "jvasp-52413",
"created_at": "2022-09-04T14:38:16.742869Z",
"updated_at": "2022-09-04T14:38:16.742889Z",
"structure_string": "Hf12 Zn12 C4\n1.0\n6.050159 6.050159 0.000000\n-0.000000 6.050159 6.050159\n6.050159 -0.000000 6.050159\nHf Zn C\n12 12 4\ndirect\n0.561904 0.938096 0.938096 Hf\n0.311904 0.688096 0.311904 Hf\n0.311904 0.311904 0.688096 Hf\n0.311904 0.688096 0.688096 Hf\n0.688096 0.688096 0.311904 Hf\n0.688096 0.311904 0.311904 Hf\n0.688096 0.311904 0.688096 Hf\n0.938096 0.938096 0.561904 Hf\n0.938096 0.561904 0.561904 Hf\n0.561904 0.938096 0.561904 Hf\n0.561904 0.561904 0.938096 Hf\n0.938096 0.561904 0.938096 Hf\n0.917546 0.917546 0.917546 Zn\n0.125000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.625000 0.125000 0.125000 Zn\n0.917546 0.247363 0.917546 Zn\n0.332454 0.332454 0.002637 Zn\n0.247363 0.917546 0.917546 Zn\n0.332454 0.332454 0.332454 Zn\n0.332454 0.002637 0.332454 Zn\n0.002637 0.332454 0.332454 Zn\n0.917546 0.917546 0.247363 Zn\n0.625000 0.125000 0.625000 C\n0.125000 0.625000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n",
"nsites": 28,
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"C"
],
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{
"id": "jvasp-106646",
"created_at": "2022-09-04T14:36:57.590536Z",
"updated_at": "2022-09-04T14:36:57.590562Z",
"structure_string": "Mn1 Cu1 Pt6\n1.0\n4.796983 -0.000000 2.769539\n1.598994 4.522639 2.769539\n-0.000000 -0.000000 5.539079\nMn Cu Pt\n1 1 6\ndirect\n0.499999 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Pt\n-0.000000 0.500000 0.500000 Pt\n-0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.499999 0.500000 0.000000 Pt\n",
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{
"id": "jvasp-98302",
"created_at": "2022-09-04T14:36:00.022458Z",
"updated_at": "2022-09-04T14:36:00.022483Z",
"structure_string": "H36 Br4 O16\n1.0\n6.529724 0.170658 -2.280859\n0.389294 11.303198 0.296321\n0.193202 0.184085 7.206064\nH Br O\n36 4 16\ndirect\n0.330629 0.168428 0.987829 H\n0.867441 0.745390 0.293512 H\n0.919043 0.654894 0.491188 H\n0.339308 0.435044 0.523588 H\n0.187823 0.320517 0.489179 H\n0.656906 0.874935 0.661102 H\n0.807703 0.836677 0.533961 H\n0.618904 0.518957 0.671053 H\n0.572492 0.147199 0.387661 H\n0.605435 0.993820 0.435437 H\n0.367370 0.060093 0.343553 H\n0.854647 0.505942 0.169695 H\n0.004095 0.509889 0.043268 H\n0.141558 0.439080 0.315084 H\n0.988985 0.029005 0.952019 H\n0.905918 0.001777 0.734927 H\n0.127928 0.231313 0.719905 H\n0.110011 0.145232 0.547525 H\n0.470587 0.518314 0.801536 H\n0.347349 0.758105 0.371624 H\n0.347144 0.309538 0.004525 H\n0.702391 0.848883 0.031761 H\n0.861030 0.751017 0.003279 H\n0.943499 0.177890 0.159767 H\n0.783534 0.258111 0.952337 H\n0.051308 0.257992 0.038141 H\n0.031039 0.667360 0.837052 H\n0.161854 0.753665 0.983699 H\n0.578837 0.169307 0.818224 H\n0.642857 0.263685 0.680384 H\n0.403346 0.862198 0.110713 H\n0.494090 0.730058 0.140562 H\n0.629039 0.331260 0.361172 H\n0.829081 0.251815 0.491598 H\n0.156785 0.742958 0.476534 H\n0.380840 0.658114 0.563243 H\n0.514510 0.486861 0.125614 Br\n0.459728 -0.004096 0.868478 Br\n0.063800 0.008221 0.308997 Br\n0.943871 0.490756 0.702976 Br\n-0.001991 0.519186 0.177199 O\n0.513609 0.066681 0.345679 O\n0.471752 0.530922 0.663454 O\n0.724262 0.902672 0.566971 O\n0.255370 0.383150 0.423123 O\n0.938013 0.735872 0.442440 O\n0.084805 0.228567 0.575253 O\n0.316919 0.739748 0.500054 O\n0.389536 0.782543 0.168296 O\n0.614332 0.253863 0.808135 O\n0.027646 0.746859 0.886290 O\n0.925696 0.257811 0.084510 O\n0.756718 0.765859 0.073419 O\n0.251772 0.245701 0.973871 O\n0.676358 0.259730 0.453346 O\n0.949370 0.066995 0.819315 O\n",
"nsites": 56,
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"volume": 535.8485890444736,
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"formula_full": "H36 Br4 O16",
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"spacegroup": 1
},
{
"id": "jvasp-112982",
"created_at": "2022-09-04T14:38:45.242700Z",
"updated_at": "2022-09-04T14:38:45.242727Z",
"structure_string": "Hf3 Ni20 B6\n1.0\n6.518144 -0.000000 3.763252\n2.172715 6.145365 3.763252\n-0.000000 -0.000000 7.526505\nHf Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Hf\n0.749999 0.750001 0.749999 Hf\n0.250000 0.250000 0.250000 Hf\n0.655596 0.000000 0.000000 Ni\n-0.000001 0.655596 -0.000000 Ni\n0.000000 0.000000 0.655596 Ni\n0.344404 0.000000 0.000000 Ni\n0.344404 0.000000 0.655596 Ni\n0.344403 0.655596 -0.000000 Ni\n-0.000000 0.344404 0.655596 Ni\n-0.000000 0.344404 -0.000000 Ni\n-0.000001 0.655596 0.344404 Ni\n0.655595 0.344404 -0.000000 Ni\n0.000000 0.000000 0.344404 Ni\n0.385813 0.385814 0.385814 Ni\n0.842556 0.385814 0.385814 Ni\n0.385813 0.842558 0.385814 Ni\n0.385813 0.385814 0.842556 Ni\n0.614185 0.614186 0.614185 Ni\n0.157442 0.614186 0.614185 Ni\n0.614185 0.157443 0.614186 Ni\n0.614185 0.614186 0.157443 Ni\n0.655596 0.000000 0.344404 Ni\n0.732963 0.267036 0.732964 B\n0.732963 0.732965 0.267036 B\n0.267035 0.732965 0.267036 B\n0.732963 0.267036 0.267036 B\n0.267035 0.267036 0.732964 B\n0.267035 0.732965 0.732963 B\n",
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"formula_full": "Hf3 Ni20 B6",
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},
{
"id": "jvasp-97503",
"created_at": "2022-09-04T14:35:55.964619Z",
"updated_at": "2022-09-04T14:35:55.964645Z",
"structure_string": "H36 Br4 O16\n1.0\n5.981810 -0.000524 -2.779653\n0.000136 12.139243 0.000093\n-0.202031 -0.000215 7.699591\nH Br O\n36 4 16\ndirect\n0.416403 0.341622 -0.003036 H\n0.557429 0.449383 0.549966 H\n0.301486 0.328990 0.565681 H\n0.442602 0.949235 0.450067 H\n0.698488 0.829114 0.434254 H\n0.454239 0.570467 0.893875 H\n0.402900 0.534797 0.665966 H\n0.341599 0.666285 0.710730 H\n0.658248 0.166310 0.289632 H\n0.596774 0.034743 0.333881 H\n0.036454 0.458446 0.046138 H\n0.290477 0.455232 0.385005 H\n0.912170 0.459499 0.180399 H\n0.087595 -0.040633 0.819587 H\n-0.036802 -0.041652 0.953816 H\n0.709563 0.955229 0.615041 H\n-0.061385 0.764438 0.478001 H\n0.710971 0.762222 0.244262 H\n0.545762 0.070571 0.106252 H\n0.289105 0.262141 0.755747 H\n0.253021 0.243391 -0.008890 H\n0.583415 0.841701 0.002960 H\n0.747079 0.743453 0.008896 H\n0.039412 0.289817 0.121461 H\n0.067740 0.156253 0.144411 H\n-0.039563 0.789800 0.878393 H\n-0.067692 0.656260 0.855491 H\n0.586568 0.154076 0.694732 H\n0.821653 0.209743 0.833798 H\n0.413557 0.654064 0.305246 H\n0.178404 0.709757 0.166173 H\n0.726009 0.335021 0.359726 H\n0.747835 0.248400 0.529972 H\n0.273915 0.835086 0.640152 H\n0.252259 0.748355 0.470173 H\n0.061586 0.264391 0.521913 H\n0.573191 0.494562 0.176727 Br\n0.426439 0.994597 0.823110 Br\n0.060850 0.989382 0.271622 Br\n0.939054 0.489405 0.728088 Br\n0.051737 0.433058 0.174942 O\n0.555075 0.097731 0.232890 O\n0.444755 0.597708 0.767191 O\n0.604059 0.945004 0.473474 O\n0.395946 0.445101 0.526577 O\n0.767273 0.761033 0.405271 O\n0.232784 0.260990 0.594857 O\n0.214032 0.761736 0.584072 O\n0.302135 0.708571 0.301275 O\n0.697874 0.208663 0.698734 O\n-0.050085 0.720240 0.942284 O\n0.050046 0.220260 0.057612 O\n0.629477 0.765612 0.052651 O\n0.370295 0.265585 0.947056 O\n0.785907 0.261690 0.415945 O\n-0.052104 -0.067003 0.824956 O\n",
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"spacegroup": 4
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{
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"structure_string": "Be12 W1\n1.0\n3.896653 0.000000 1.588643\n1.948327 5.094977 0.794321\n0.024847 0.000000 5.512268\nBe W\n12 1\ndirect\n0.000001 0.649350 0.350650 Be\n0.000000 0.500000 -0.000000 Be\n0.649350 0.350651 0.350650 Be\n0.500000 0.211337 0.788663 Be\n0.000001 0.350651 0.649350 Be\n0.500000 -0.000000 0.500000 Be\n0.350651 0.649350 0.649349 Be\n0.288664 0.211337 0.211336 Be\n0.500000 0.788664 0.211336 Be\n0.000000 -0.000000 0.500000 Be\n0.711337 0.788664 0.788663 Be\n0.500000 0.500000 -0.000000 Be\n0.000000 0.000000 0.000000 W\n",
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{
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"created_at": "2022-09-04T14:35:44.504127Z",
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"structure_string": "Be12 W1\n1.0\n3.896653 0.000000 1.588643\n1.948327 5.094977 0.794321\n0.024847 0.000000 5.512268\nBe W\n12 1\ndirect\n0.000001 0.649350 0.350650 Be\n0.000000 0.500000 -0.000000 Be\n0.649350 0.350651 0.350650 Be\n0.500000 0.211337 0.788663 Be\n0.000001 0.350651 0.649350 Be\n0.500000 -0.000000 0.500000 Be\n0.350651 0.649350 0.649349 Be\n0.288664 0.211337 0.211336 Be\n0.500000 0.788664 0.211336 Be\n0.000000 -0.000000 0.500000 Be\n0.711337 0.788664 0.788663 Be\n0.500000 0.500000 -0.000000 Be\n0.000000 0.000000 0.000000 W\n",
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{
"id": "jvasp-99899",
"created_at": "2022-09-04T14:36:17.522355Z",
"updated_at": "2022-09-04T14:36:17.522380Z",
"structure_string": "Zr3 Se4\n1.0\n6.600217 -0.033414 0.000000\n-1.990970 6.292855 0.000000\n0.000000 0.000000 3.801261\nZr Se\n3 4\ndirect\n-0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.736022 0.263978 0.500000 Se\n0.741960 0.741959 0.000000 Se\n0.263978 0.736022 0.500000 Se\n0.258041 0.258041 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:36:48.369546Z",
"updated_at": "2022-09-04T14:36:48.369564Z",
"structure_string": "Li3 Mn1 Co3 O8\n1.0\n5.653947 -0.000513 -0.037638\n2.826529 4.896718 -0.037638\n-0.031457 -3.282983 4.741180\nLi Mn Co O\n3 1 3 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500001 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.238926 0.016905 0.777978 O\n0.240433 0.521249 0.784304 O\n0.266818 0.476881 0.210061 O\n0.736944 0.024739 0.784304 O\n0.263056 0.975262 0.215695 O\n0.733182 0.523120 0.789938 O\n0.759567 0.478752 0.215695 O\n0.761074 0.983096 0.222021 O\n",
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"chemical_system": "Co-Li-Mn-O",
"density": 4.827008815179589,
"density_atomic": 0.11457816798451587,
"volume": 130.91499247943207,
"volume_molar": 5.255923415369875,
"formula_full": "Li3 Mn1 Co3 O8",
"formula_reduced": "Li3MnCo3O8",
"formula_anonymous": "AB3C3D8",
"energy_above_hull": 2.8230091960919546,
"spacegroup": 12
},
{
"id": "jvasp-106196",
"created_at": "2022-09-04T14:38:39.186410Z",
"updated_at": "2022-09-04T14:38:39.186437Z",
"structure_string": "Ta1 Sn1 Rh1\n1.0\n3.790769 -0.000000 2.188602\n1.263590 3.573971 2.188602\n-0.000000 -0.000000 4.377202\nTa Sn Rh\n1 1 1\ndirect\n0.500000 0.500000 0.499999 Ta\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ta",
"Sn",
"Rh"
],
"chemical_system": "Rh-Sn-Ta",
"density": 11.27219335437053,
"density_atomic": 0.05058786152685924,
"volume": 59.3027637352722,
"volume_molar": 11.904319689027751,
"formula_full": "Ta1 Sn1 Rh1",
"formula_reduced": "TaSnRh",
"formula_anonymous": "ABC",
"energy_above_hull": 2.8231912999999995,
"spacegroup": 216
}
]
}