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"results": [
{
"id": "mp-1199729",
"created_at": "2022-09-04T14:39:40.326792Z",
"structure_string": "Li18 Mn36 O72\n1.0\n-0.000000 -0.000000 8.385543\n12.647236 -0.000000 4.192772\n-0.000000 12.677033 4.192772\nLi Mn O\n18 36 72\ndirect\n0.125000 0.750000 0.750000 Li\n0.875000 0.250000 0.250000 Li\n0.461393 0.750000 0.077214 Li\n0.788607 0.750000 0.422786 Li\n0.538607 0.250000 0.922786 Li\n0.211393 0.250000 0.577214 Li\n0.455712 0.088575 0.750000 Li\n0.794288 0.411425 0.750000 Li\n0.544288 0.911425 0.250000 Li\n0.205712 0.588575 0.250000 Li\n0.793446 0.083988 0.090788 Li\n0.122567 0.083988 0.409212 Li\n0.115766 0.416013 0.090788 Li\n0.468222 0.416013 0.409212 Li\n0.206554 0.916013 0.909212 Li\n0.877433 0.916013 0.590788 Li\n0.884234 0.583987 0.909212 Li\n0.531778 0.583987 0.590788 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.833536 0.662397 0.669555 Mn\n0.504067 0.662397 0.830445 Mn\n0.496909 0.837603 0.669555 Mn\n0.665488 0.837603 0.830445 Mn\n0.166464 0.337603 0.330445 Mn\n0.495933 0.337603 0.169555 Mn\n0.503091 0.162397 0.330445 Mn\n0.334512 0.162397 0.169555 Mn\n0.835944 0.667104 0.160943 Mn\n0.496952 0.667104 0.339057 Mn\n0.003113 0.832896 0.160943 Mn\n0.163991 0.832896 0.339057 Mn\n0.164056 0.332896 0.839057 Mn\n0.503048 0.332896 0.660943 Mn\n0.996887 0.167104 0.839057 Mn\n0.836009 0.167104 0.660943 Mn\n0.834325 0.004799 0.835885 Mn\n0.160876 0.004799 0.664115 Mn\n0.329790 0.495201 0.835885 Mn\n0.175009 0.495201 0.664115 Mn\n0.165675 0.995201 0.164115 Mn\n0.839124 0.995201 0.335885 Mn\n0.670210 0.504799 0.164115 Mn\n0.824991 0.504799 0.335885 Mn\n0.843491 0.833863 0.990511 Mn\n0.322647 0.833863 0.509489 Mn\n0.165999 0.666137 0.990511 Mn\n0.167864 0.666137 0.509489 Mn\n0.156509 0.166137 0.009489 Mn\n0.677353 0.166137 0.490511 Mn\n0.834001 0.333863 0.009489 Mn\n0.832136 0.333863 0.490511 Mn\n0.895687 0.848541 0.837355 O\n0.255772 0.848541 0.662645 O\n0.266958 0.651459 0.837355 O\n0.081583 0.651459 0.662645 O\n0.104313 0.151459 0.162645 O\n0.744228 0.151459 0.337355 O\n0.733042 0.348541 0.162645 O\n0.918417 0.348541 0.337355 O\n0.935829 0.656575 0.514005 O\n0.407596 0.656575 0.985995 O\n0.550167 0.843425 0.514005 O\n0.606408 0.843425 0.985995 O\n0.064171 0.343425 0.485995 O\n0.592404 0.343425 0.014005 O\n0.449833 0.156575 0.485995 O\n0.393592 0.156575 0.014005 O\n0.608916 0.656474 0.163979 O\n0.734609 0.656474 0.336021 O\n0.227104 0.843526 0.163979 O\n0.929370 0.843526 0.336021 O\n0.391084 0.343526 0.836021 O\n0.265391 0.343526 0.663979 O\n0.772896 0.156474 0.836021 O\n0.070630 0.156474 0.663979 O\n0.599009 0.005610 0.846031 O\n0.395380 0.005610 0.653969 O\n0.554959 0.494390 0.846031 O\n0.950651 0.494390 0.653969 O\n0.400991 0.994390 0.153969 O\n0.604620 0.994390 0.346031 O\n0.445041 0.505610 0.153969 O\n0.049349 0.505610 0.346031 O\n0.249986 0.512938 0.512898 O\n0.237076 0.512938 0.987102 O\n0.237116 0.987062 0.512898 O\n0.775822 0.987062 0.987102 O\n0.750014 0.487062 0.487102 O\n0.762924 0.487062 0.012898 O\n0.762884 0.012938 0.487102 O\n0.224178 0.012938 0.012898 O\n0.916332 0.010097 0.681185 O\n0.073571 0.010097 0.818815 O\n0.402483 0.489903 0.681185 O\n0.107614 0.489903 0.818815 O\n0.083668 0.989903 0.318815 O\n0.926429 0.989903 0.181185 O\n0.597517 0.510097 0.318815 O\n0.892386 0.510097 0.181185 O\n0.779509 0.825915 0.145955 O\n0.394576 0.825915 0.354045 O\n0.074536 0.674085 0.145955 O\n0.251380 0.674085 0.354045 O\n0.220491 0.174085 0.854045 O\n0.605424 0.174085 0.645955 O\n0.925464 0.325915 0.854045 O\n0.748620 0.325915 0.645955 O\n0.930350 0.681447 0.989252 O\n0.388203 0.681447 0.510748 O\n0.080397 0.818553 0.989252 O\n0.101049 0.818553 0.510748 O\n0.069650 0.318553 0.010748 O\n0.611797 0.318553 0.489252 O\n0.919603 0.181447 0.010748 O\n0.898951 0.181447 0.489252 O\n0.738727 0.668084 0.822626 O\n0.593189 0.668084 0.677374 O\n0.438647 0.831916 0.822626 O\n0.729437 0.831916 0.677374 O\n0.261273 0.331916 0.177374 O\n0.406811 0.331916 0.322626 O\n0.561353 0.168084 0.177374 O\n0.270563 0.168084 0.322626 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0198595534880415,
"density_atomic": 0.09371866883399291,
"volume": 1344.4493137561324,
"volume_molar": 6.42576429533717,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -978.6554275,
"energy_per_atom": -7.767106567460317,
"energy_above_hull": null,
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"energy_uncorrected": -869.1434275,
"band_gap": 0.0161999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 126.0000037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.511000Z",
"spacegroup": 70
},
{
"id": "mp-1194398",
"created_at": "2022-09-04T14:39:40.341400Z",
"structure_string": "Ga4 H4 Se4 O16\n1.0\n0.000000 0.000000 -4.546573\n0.000000 -6.162347 0.000000\n-12.018200 0.000000 0.000000\nGa H Se O\n4 4 4 16\ndirect\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.389557 0.750000 0.084842 H\n0.110443 0.750000 0.584842 H\n0.610443 0.250000 0.915158 H\n0.889557 0.250000 0.415158 H\n0.479096 0.750000 0.831026 Se\n0.020904 0.750000 0.331026 Se\n0.520904 0.250000 0.168974 Se\n0.979096 0.250000 0.668974 Se\n0.743608 0.750000 0.944145 O\n0.756392 0.750000 0.444145 O\n0.256392 0.250000 0.055855 O\n0.243608 0.250000 0.555855 O\n0.174151 0.750000 0.080213 O\n0.325849 0.750000 0.580213 O\n0.825849 0.250000 0.919787 O\n0.674151 0.250000 0.419787 O\n0.275053 0.528131 0.868594 O\n0.224947 0.971869 0.368594 O\n0.724947 0.028131 0.131406 O\n0.775053 0.471869 0.631406 O\n0.724947 0.471869 0.131406 O\n0.775053 0.028131 0.631406 O\n0.275053 0.971869 0.868594 O\n0.224947 0.528131 0.368594 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ga",
"H",
"Se",
"O"
],
"chemical_system": "Ga-H-O-Se",
"density": 4.215223195335201,
"density_atomic": 0.08315498434370214,
"volume": 336.72064544283234,
"volume_molar": 7.242068298767104,
"formula_full": "Ga4 H4 Se4 O16",
"formula_reduced": "GaHSeO4",
"formula_anonymous": "ABCD4",
"energy": -163.86802903,
"energy_per_atom": -5.852429608214286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -152.87602903,
"band_gap": 4.1423000000000005,
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"updated_at": "2021-11-28T01:34:28.538000Z",
"spacegroup": 62
},
{
"id": "mp-625532",
"created_at": "2022-09-04T14:39:40.408661Z",
"structure_string": "Mo2 H4 O8\n1.0\n-3.763144 0.000000 0.000000\n1.744255 6.111878 0.000000\n-0.255699 -3.011865 -6.990057\nMo H O\n2 4 8\ndirect\n0.275574 0.081922 0.213893 Mo\n0.724426 0.918078 0.786107 Mo\n0.025838 0.588925 0.144834 H\n0.974162 0.411075 0.855166 H\n0.498759 0.533293 0.312764 H\n0.501241 0.466707 0.687236 H\n0.325077 0.206395 0.459317 O\n0.674923 0.793605 0.540683 O\n0.236551 0.948532 0.868147 O\n0.763449 0.051468 0.131853 O\n0.121073 0.760390 0.178941 O\n0.878927 0.239610 0.821059 O\n0.407283 0.389876 0.193974 O\n0.592717 0.610124 0.806026 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 3.345516270936376,
"density_atomic": 0.0870806785614493,
"volume": 160.77045139377006,
"volume_molar": 6.915587773871582,
"formula_full": "Mo2 H4 O8",
"formula_reduced": "Mo(HO2)2",
"formula_anonymous": "AB2C4",
"energy": -96.00532799,
"energy_per_atom": -6.857523427857143,
"energy_above_hull": null,
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"band_gap": 2.3613,
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"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.384000Z",
"spacegroup": 2
},
{
"id": "mp-757181",
"created_at": "2022-09-04T14:39:40.154286Z",
"structure_string": "Li4 Fe5 Sn1 O12\n1.0\n4.531174 2.644141 0.000000\n-4.531174 2.644141 0.000000\n0.000000 0.255295 10.359094\nLi Fe Sn O\n4 5 1 12\ndirect\n0.384564 0.857228 0.746003 Li\n0.142772 0.615436 0.253997 Li\n0.857228 0.384564 0.746003 Li\n0.615436 0.142772 0.253997 Li\n0.164383 0.835617 0.500000 Fe\n0.662872 0.337128 0.000000 Fe\n0.337128 0.662872 0.000000 Fe\n0.835617 0.164383 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Sn\n0.331271 0.981111 0.109060 O\n0.018889 0.668729 0.890940 O\n0.479728 0.833364 0.392908 O\n0.833364 0.479728 0.392908 O\n0.166636 0.520272 0.607092 O\n0.828350 0.828350 0.593175 O\n0.520272 0.166636 0.607092 O\n0.981111 0.331271 0.109060 O\n0.659751 0.659751 0.100481 O\n0.668729 0.018889 0.890940 O\n0.340249 0.340249 0.899519 O\n0.171650 0.171650 0.406825 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.132128453966011,
"density_atomic": 0.08862894121781238,
"volume": 248.2259146697163,
"volume_molar": 6.794779083730821,
"formula_full": "Li4 Fe5 Sn1 O12",
"formula_reduced": "Li4Fe5SnO12",
"formula_anonymous": "AB4C5D12",
"energy": -153.126565,
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"updated_at": "2021-11-28T01:34:27.314000Z",
"spacegroup": 12
},
{
"id": "mp-37620",
"created_at": "2022-09-04T14:39:40.167518Z",
"structure_string": "Li2 Mn2 O4\n1.0\n2.438017 2.985881 1.724035\n0.013008 -0.000949 5.155321\n2.439629 -2.987804 1.725101\nLi Mn O\n2 2 4\ndirect\n0.749654 0.499213 0.248541 Li\n0.498785 0.999685 0.498406 Li\n0.249471 0.499005 0.748696 Mn\n0.999450 0.998841 0.998800 Mn\n0.230597 0.536855 0.229756 O\n0.768556 0.460863 0.767748 O\n0.018365 0.960872 0.517790 O\n0.480368 0.036955 0.979733 O\n",
"nsites": 8,
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"Mn",
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],
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"density": 4.15852693063031,
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"volume": 74.9726197334456,
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"formula_full": "Li2 Mn2 O4",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -59.099125,
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"spacegroup": 141
},
{
"id": "mp-1786455",
"created_at": "2022-09-04T14:39:40.178717Z",
"structure_string": "Ca2 Cu2 F10\n1.0\n5.199854 -0.002100 -1.955507\n-2.166365 5.058146 -0.679081\n-0.117932 0.016175 7.754715\nCa Cu F\n2 2 10\ndirect\n0.293101 0.541742 0.749641 Ca\n0.704654 0.455100 0.253394 Ca\n0.997987 0.002797 0.998068 Cu\n0.497650 0.999487 0.499451 Cu\n0.316981 0.071608 0.254034 F\n0.674083 0.932681 0.746210 F\n0.585727 0.749998 0.378227 F\n0.878133 0.214483 0.113790 F\n0.735254 0.693908 0.022289 F\n0.167328 0.712900 0.478169 F\n0.267107 0.308043 0.975435 F\n0.834995 0.280791 0.522778 F\n0.120966 0.793188 0.882026 F\n0.415069 0.253073 0.620660 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 3.251193672975909,
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"volume": 202.88527045426156,
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"formula_full": "Ca2 Cu2 F10",
"formula_reduced": "CaCuF5",
"formula_anonymous": "ABC5",
"energy": -70.08585643,
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"updated_at": "2021-11-28T01:34:39.290000Z",
"spacegroup": 2
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{
"id": "mp-20003",
"created_at": "2022-09-04T14:39:40.181979Z",
"structure_string": "Ce1 Al8 Cu4\n1.0\n-4.439748 4.439748 2.564574\n4.439748 -4.439748 2.564574\n4.439748 4.439748 -2.564574\nCe Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.347926 0.000000 0.347926 Al\n0.000000 0.347926 0.347926 Al\n0.000000 0.652074 0.652074 Al\n0.652074 0.000000 0.652074 Al\n0.279882 0.500000 0.779882 Al\n0.500000 0.279882 0.779882 Al\n0.500000 0.720118 0.220118 Al\n0.720118 0.500000 0.220118 Al\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.010666403363982,
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"volume": 202.20498907258585,
"volume_molar": 9.3669762043798,
"formula_full": "Ce1 Al8 Cu4",
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"formula_anonymous": "AB4C8",
"energy": -56.28350438,
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"spacegroup": 139
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{
"id": "mp-23949",
"created_at": "2022-09-04T14:39:40.191641Z",
"structure_string": "Rb1 Ca1 H3\n1.0\n4.544346 0.000000 0.000000\n0.000000 4.544346 0.000000\n0.000000 0.000000 4.544346\nRb Ca H\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.500000 0.500000 H\n",
"nsites": 5,
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"elements": [
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"density": 2.2749574920441735,
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"volume": 93.84565537357794,
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"formula_full": "Rb1 Ca1 H3",
"formula_reduced": "RbCaH3",
"formula_anonymous": "ABC3",
"energy": -15.56986789,
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"spacegroup": 221
},
{
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{
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"formula_full": "Na2 Zr1 Cu2 S4",
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{
"id": "mp-623670",
"created_at": "2022-09-04T14:39:40.284542Z",
"structure_string": "Ce20 C8 Br36\n1.0\n9.915491 0.000000 0.000000\n0.000000 11.284394 0.000000\n0.000000 0.000000 16.580257\nCe C Br\n20 8 36\ndirect\n0.047574 0.690596 0.450478 Ce\n0.250000 0.428476 0.159181 Ce\n0.250000 0.463167 0.935868 Ce\n0.750000 0.363730 0.350605 Ce\n0.750000 0.571524 0.840819 Ce\n0.547574 0.809404 0.950478 Ce\n0.750000 0.863730 0.149395 Ce\n0.047574 0.190596 0.049522 Ce\n0.250000 0.136270 0.850605 Ce\n0.452426 0.690596 0.450478 Ce\n0.750000 0.536833 0.064132 Ce\n0.750000 0.036833 0.435868 Ce\n0.250000 0.636270 0.649395 Ce\n0.250000 0.928476 0.340819 Ce\n0.750000 0.071524 0.659181 Ce\n0.952426 0.309404 0.549522 Ce\n0.547574 0.309404 0.549522 Ce\n0.452426 0.190596 0.049522 Ce\n0.952426 0.809404 0.950478 Ce\n0.250000 0.963167 0.564132 Ce\n0.250000 0.245257 0.970814 C\n0.750000 0.254743 0.470814 C\n0.750000 0.681220 0.957115 C\n0.750000 0.181220 0.542885 C\n0.250000 0.818780 0.457115 C\n0.250000 0.318780 0.042885 C\n0.250000 0.745257 0.529186 C\n0.750000 0.754743 0.029186 C\n0.534280 0.068476 0.888251 Br\n0.750000 0.839220 0.788780 Br\n0.427719 0.613884 0.061085 Br\n0.750000 0.113413 0.059103 Br\n0.965720 0.568476 0.611749 Br\n0.534280 0.568476 0.611749 Br\n0.572281 0.886116 0.561085 Br\n0.250000 0.660780 0.288780 Br\n0.051354 0.135178 0.675293 Br\n0.250000 0.886587 0.940897 Br\n0.927719 0.386116 0.938915 Br\n0.965720 0.068476 0.888251 Br\n0.427719 0.113884 0.438915 Br\n0.250000 0.372045 0.771752 Br\n0.051354 0.635178 0.824707 Br\n0.948646 0.864822 0.324707 Br\n0.572281 0.386116 0.938915 Br\n0.750000 0.339220 0.711220 Br\n0.072281 0.113884 0.438915 Br\n0.948646 0.364822 0.175293 Br\n0.927719 0.886116 0.561085 Br\n0.551354 0.864822 0.324707 Br\n0.072281 0.613884 0.061085 Br\n0.250000 0.386587 0.559103 Br\n0.551354 0.364822 0.175293 Br\n0.250000 0.872045 0.728248 Br\n0.465720 0.431524 0.388251 Br\n0.750000 0.613413 0.440897 Br\n0.750000 0.127955 0.271752 Br\n0.448646 0.635178 0.824707 Br\n0.034280 0.431524 0.388251 Br\n0.465720 0.931524 0.111749 Br\n0.448646 0.135178 0.675293 Br\n0.750000 0.627955 0.228248 Br\n0.250000 0.160780 0.211220 Br\n0.034280 0.931524 0.111749 Br\n",
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{
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"structure_string": "Er2 Ta2 O8\n1.0\n5.490180 0.000000 0.000000\n0.000000 5.122891 0.000000\n0.000000 0.589131 5.277037\nEr Ta O\n2 2 8\ndirect\n0.767940 0.000000 0.750000 Er\n0.232060 0.000000 0.250000 Er\n0.694865 0.500000 0.250000 Ta\n0.305135 0.500000 0.750000 Ta\n0.565323 0.267222 0.003547 O\n0.565323 0.732778 0.496453 O\n0.434677 0.732778 0.996453 O\n0.434677 0.267222 0.503547 O\n0.083968 0.751821 0.597706 O\n0.083968 0.248179 0.902294 O\n0.916032 0.248179 0.402294 O\n0.916032 0.751821 0.097706 O\n",
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"formula_full": "Er2 Ta2 O8",
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]
}