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{
"id": "jvasp-8197",
"created_at": "2022-09-04T14:37:58.695629Z",
"updated_at": "2022-09-04T14:37:58.695640Z",
"structure_string": "Tm2 Fe2 Si2 C1\n1.0\n3.643209 0.000000 1.340605\n1.461039 5.140602 1.650172\n0.009471 -0.017801 5.594930\nTm Fe Si C\n2 2 2 1\ndirect\n0.559511 0.173076 0.707903 Tm\n0.440490 0.826924 0.292097 Tm\n0.201917 0.693267 0.902899 Fe\n0.798084 0.306732 0.097101 Fe\n0.159403 0.391632 0.289563 Si\n0.840597 0.608368 0.710438 Si\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Tm1 H3 C3 O6\n1.0\n5.160391 2.979353 1.301921\n-5.160391 2.979353 1.301921\n0.000000 -5.958707 1.301921\nTm H C O\n1 3 3 6\ndirect\n0.001772 0.001772 0.001772 Tm\n0.839069 0.355062 0.355063 H\n0.355062 0.355062 0.839070 H\n0.355062 0.839069 0.355063 H\n0.144976 0.607164 0.607165 C\n0.607164 0.607164 0.144977 C\n0.607164 0.144976 0.607165 C\n0.278657 0.888571 0.888572 O\n0.888571 0.888571 0.278658 O\n0.888571 0.278657 0.888572 O\n0.341600 0.592662 0.592663 O\n0.592663 0.592663 0.341601 O\n0.592662 0.341600 0.592663 O\n",
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"formula_full": "Tm1 H3 C3 O6",
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{
"id": "jvasp-21907",
"created_at": "2022-09-04T14:37:49.718736Z",
"updated_at": "2022-09-04T14:37:49.718744Z",
"structure_string": "Tm4 In1 Ni2 Ge4\n1.0\n4.029514 0.000000 -1.102865\n-0.586228 6.615108 -2.141885\n0.008949 -0.001418 7.945398\nTm In Ni Ge\n4 1 2 4\ndirect\n0.344235 0.063084 0.688469 Tm\n0.655764 0.936916 0.311530 Tm\n0.408219 0.609125 0.816438 Tm\n0.591780 0.390875 0.183561 Tm\n0.000000 0.000000 0.000000 In\n0.218001 0.637613 0.436003 Ni\n0.781997 0.362387 0.563996 Ni\n0.066231 0.662868 0.132463 Ge\n0.933768 0.337132 0.867536 Ge\n0.201552 0.262323 0.403105 Ge\n0.798447 0.737677 0.596894 Ge\n",
"nsites": 11,
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"elements": [
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],
"chemical_system": "Ge-In-Ni-Tm",
"density": 9.39454119955091,
"density_atomic": 0.05192548126071202,
"volume": 211.8420423446869,
"volume_molar": 11.597659980778046,
"formula_full": "Tm4 In1 Ni2 Ge4",
"formula_reduced": "Tm4In(NiGe2)2",
"formula_anonymous": "AB2C4D4",
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{
"id": "jvasp-56510",
"created_at": "2022-09-04T14:37:05.653620Z",
"updated_at": "2022-09-04T14:37:05.653642Z",
"structure_string": "Tm3 Mn3 Ga2 Si1\n1.0\n3.480118 -6.027741 -0.000000\n3.480118 6.027741 0.000000\n-0.000000 0.000000 3.877172\nTm Mn Ga Si\n3 3 2 1\ndirect\n0.407907 0.407907 0.500000 Tm\n0.000000 0.592093 0.500000 Tm\n0.592093 0.000000 0.500000 Tm\n0.220753 0.000000 0.000000 Mn\n0.000000 0.220753 0.000000 Mn\n0.779247 0.779247 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ga-Mn-Si-Tm",
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"volume": 162.66481231294225,
"volume_molar": 10.88433773830577,
"formula_full": "Tm3 Mn3 Ga2 Si1",
"formula_reduced": "Tm3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
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"spacegroup": 189
},
{
"id": "jvasp-21126",
"created_at": "2022-09-04T14:37:40.140592Z",
"updated_at": "2022-09-04T14:37:40.140615Z",
"structure_string": "Tm1 Mn6 Ga2 Sn4\n1.0\n2.674262 -4.631957 0.000000\n2.674262 4.631957 0.000000\n-0.000000 0.000000 8.738650\nTm Mn Ga Sn\n1 6 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 -0.000000 0.234960 Mn\n-0.000000 0.500000 0.765040 Mn\n0.500000 0.500000 0.765040 Mn\n0.500000 0.500000 0.234960 Mn\n-0.000000 0.500000 0.234960 Mn\n0.500000 -0.000000 0.765040 Mn\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.330850 Sn\n0.000000 0.000000 0.669149 Sn\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n",
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"density_atomic": 0.06004827541574523,
"volume": 216.49247892623535,
"volume_molar": 10.028832165962482,
"formula_full": "Tm1 Mn6 Ga2 Sn4",
"formula_reduced": "TmMn6(GaSn2)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 191
},
{
"id": "jvasp-104901",
"created_at": "2022-09-04T14:36:46.457463Z",
"updated_at": "2022-09-04T14:36:46.457490Z",
"structure_string": "Tm2 Mn4 Si2 C2\n1.0\n5.566879 -0.000249 0.000000\n-4.369823 3.448883 0.000000\n-0.000000 -0.000000 6.937385\nTm Mn Si C\n2 4 2 2\ndirect\n0.542661 0.457338 0.250000 Tm\n0.457339 0.542661 0.750001 Tm\n0.831742 0.168258 0.060979 Mn\n0.168258 0.831741 0.939022 Mn\n0.168258 0.831741 0.560979 Mn\n0.831742 0.168258 0.439022 Mn\n0.263941 0.736059 0.250000 Si\n0.736059 0.263941 0.750001 Si\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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],
"chemical_system": "C-Mn-Si-Tm",
"density": 7.95208543457558,
"density_atomic": 0.07508247376442498,
"volume": 133.18687436132566,
"volume_molar": 8.020701047883383,
"formula_full": "Tm2 Mn4 Si2 C2",
"formula_reduced": "TmMn2SiC",
"formula_anonymous": "ABCD2",
"energy_above_hull": 3.936043466551725,
"spacegroup": 63
},
{
"id": "jvasp-117267",
"created_at": "2022-09-04T14:38:46.707863Z",
"updated_at": "2022-09-04T14:38:46.707899Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.017389 0.016401 1.525114\n1.749903 5.757350 1.525114\n0.006014 0.004470 6.786866\nTm Mo Cl O\n2 2 2 8\ndirect\n0.778221 0.778221 0.108790 Tm\n0.221778 0.221779 0.891210 Tm\n0.362585 0.362585 0.269764 Mo\n0.637414 0.637415 0.730236 Mo\n0.991120 0.991121 0.762584 Cl\n0.008879 0.008879 0.237416 Cl\n0.705006 0.705007 0.461232 O\n0.294993 0.294993 0.538767 O\n0.509009 0.893521 0.845490 O\n0.455652 0.455652 0.801317 O\n0.106479 0.490991 0.154509 O\n0.893520 0.509009 0.845490 O\n0.544348 0.544348 0.198683 O\n0.490991 0.106479 0.154509 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Cl-Mo-O-Tm",
"density": 5.152036407527575,
"density_atomic": 0.05961274479289089,
"volume": 234.84910900579047,
"volume_molar": 10.10210279852467,
"formula_full": "Tm2 Mo2 Cl2 O8",
"formula_reduced": "TmMoClO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 12
},
{
"id": "jvasp-57348",
"created_at": "2022-09-04T14:37:42.751214Z",
"updated_at": "2022-09-04T14:37:42.751242Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.021542 0.005317 1.522380\n1.764637 5.757173 1.522379\n0.013555 0.010032 6.794449\nTm Mo Cl O\n2 2 2 8\ndirect\n0.221938 0.221937 0.890935 Tm\n0.778063 0.778063 0.109065 Tm\n0.637474 0.637473 0.730211 Mo\n0.362527 0.362527 0.269789 Mo\n0.008981 0.008981 0.236507 Cl\n0.991020 0.991019 0.763493 Cl\n0.295063 0.295063 0.538897 O\n0.704938 0.704937 0.461104 O\n0.491045 0.106349 0.154637 O\n0.544429 0.544429 0.198318 O\n0.893652 0.508955 0.845363 O\n0.106349 0.491045 0.154637 O\n0.455572 0.455571 0.801682 O\n0.508956 0.893651 0.845363 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05949949695185253,
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{
"id": "jvasp-15689",
"created_at": "2022-09-04T14:36:57.757343Z",
"updated_at": "2022-09-04T14:36:57.757368Z",
"structure_string": "Tm1 Ni2 B2 C1\n1.0\n3.337844 -0.000000 -1.044173\n-0.326648 3.321822 -1.044173\n-0.017987 -0.019843 5.799524\nTm Ni B C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.249999 0.750000 0.500000 Ni\n0.749999 0.250000 0.500000 Ni\n0.358695 0.358697 0.717393 B\n0.641302 0.641303 0.282607 B\n0.499999 0.500000 0.000000 C\n",
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"density_atomic": 0.09350862524640026,
"volume": 64.16520384285062,
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"formula_full": "Tm1 Ni2 B2 C1",
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-109321",
"created_at": "2022-09-04T14:38:26.913581Z",
"updated_at": "2022-09-04T14:38:26.913605Z",
"structure_string": "Tm2 Re4 Si2 C2\n1.0\n5.812250 -0.010751 0.000000\n-4.490544 3.690174 0.000000\n0.000000 -0.000000 7.264250\nTm Re Si C\n2 4 2 2\ndirect\n0.542016 0.457984 0.250000 Tm\n0.457984 0.542016 0.750000 Tm\n0.827243 0.172757 0.060563 Re\n0.172757 0.827242 0.939437 Re\n0.172757 0.827242 0.560563 Re\n0.827243 0.172757 0.439437 Re\n0.264757 0.735242 0.250000 Si\n0.735243 0.264757 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Tm2 Re4 Si2 C2",
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"spacegroup": 63
},
{
"id": "jvasp-41626",
"created_at": "2022-09-04T14:37:42.388301Z",
"updated_at": "2022-09-04T14:37:42.388321Z",
"structure_string": "Tm2 Sb2 Pb4 O12\n1.0\n5.095761 2.930645 0.001881\n-5.095754 2.930634 -0.001894\n-3.263892 -0.000030 9.640185\nTm Sb Pb O\n2 2 4 12\ndirect\n0.249236 0.249232 0.250002 Tm\n0.750763 0.750765 0.749999 Tm\n0.500001 -0.000001 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.906016 0.643068 0.127124 Pb\n0.643069 0.906014 0.372877 Pb\n0.093983 0.356929 0.872878 Pb\n0.356930 0.093983 0.627124 Pb\n0.113996 0.309887 0.414576 O\n0.309888 0.113999 0.085425 O\n0.120511 0.821918 0.350770 O\n0.821924 0.120518 0.149231 O\n0.879488 0.178079 0.649232 O\n0.665319 0.358985 0.878531 O\n0.334681 0.641013 0.121470 O\n0.641020 0.334678 0.378536 O\n0.690111 0.885998 0.914576 O\n0.358980 0.665320 0.621465 O\n0.178075 0.879479 0.850770 O\n0.886004 0.690110 0.585425 O\n",
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},
{
"id": "jvasp-105360",
"created_at": "2022-09-04T14:36:52.120714Z",
"updated_at": "2022-09-04T14:36:52.120744Z",
"structure_string": "Tm1 Sc1 B2 O6\n1.0\n4.429742 -0.013058 3.982680\n1.766952 4.062102 3.982680\n-0.019984 -0.013058 5.956842\nTm Sc B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.499999 0.500000 Sc\n0.246210 0.246210 0.246210 B\n0.753791 0.753789 0.753790 B\n0.524667 0.955856 0.261440 O\n0.261440 0.524666 0.955856 O\n0.955857 0.261439 0.524667 O\n0.738560 0.475333 0.044144 O\n0.044144 0.738560 0.475333 O\n0.475334 0.044143 0.738560 O\n",
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],
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}
]
}