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{
"id": "jvasp-42833",
"created_at": "2022-09-04T14:36:18.547925Z",
"updated_at": "2022-09-04T14:36:18.547951Z",
"structure_string": "Li2 Fe2 O2 F4\n1.0\n1.632156 -2.826978 0.000000\n1.632156 2.826978 -0.000000\n0.000000 0.000000 11.913448\nLi Fe O F\n2 2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333334 0.666668 0.250000 Fe\n0.666668 0.333334 0.750000 Fe\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.333334 0.666668 0.416178 F\n0.333334 0.666668 0.083822 F\n0.666668 0.333334 0.583822 F\n0.666668 0.333334 0.916178 F\n",
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{
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"structure_string": "Na1 Li1 Cd1 S2\n1.0\n4.124134 -0.000000 0.000000\n-2.062066 3.571605 0.000000\n-0.000000 -0.000000 6.986526\nNa Li Cd S\n1 1 1 2\ndirect\n0.333333 0.666668 0.975285 Na\n0.666666 0.333334 0.671314 Li\n0.000000 0.000000 0.378927 Cd\n0.666666 0.333334 0.233486 S\n0.000000 0.000000 0.740989 S\n",
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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",
"nsites": 10,
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"elements": [
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"density": 12.421785806082553,
"density_atomic": 0.06432751038113038,
"volume": 155.45448503683062,
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"formula_full": "Tm2 Re4 Si2 C2",
"formula_reduced": "TmRe2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-108027",
"created_at": "2022-09-04T14:38:27.042767Z",
"updated_at": "2022-09-04T14:38:27.042786Z",
"structure_string": "Sm2 Fe4 Si2 C2\n1.0\n5.589361 -0.011117 0.000000\n-4.267923 3.609143 0.000000\n-0.000000 -0.000000 6.750169\nSm Fe Si C\n2 4 2 2\ndirect\n0.553228 0.446770 0.250000 Sm\n0.446771 0.553228 0.750000 Sm\n0.835138 0.164860 0.063596 Fe\n0.164861 0.835138 0.936404 Fe\n0.164861 0.835138 0.563596 Fe\n0.835138 0.164860 0.436404 Fe\n0.272252 0.727747 0.250000 Si\n0.727747 0.272251 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Sm",
"density": 7.38648803505092,
"density_atomic": 0.07361083919722414,
"volume": 135.84955842178607,
"volume_molar": 8.181051629998391,
"formula_full": "Sm2 Fe4 Si2 C2",
"formula_reduced": "SmFe2SiC",
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"energy_above_hull": 3.635307695,
"spacegroup": 63
},
{
"id": "jvasp-108765",
"created_at": "2022-09-04T14:38:20.708347Z",
"updated_at": "2022-09-04T14:38:20.708367Z",
"structure_string": "La1 Mn1 Cu1 Ge2\n1.0\n3.944465 -0.019823 -4.587813\n-0.557188 3.904964 -4.587813\n0.017283 0.019823 6.050334\nLa Mn Cu Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.249999 0.749999 0.499999 Mn\n0.750000 0.250000 0.500000 Cu\n0.625188 0.625188 0.000001 Ge\n0.374812 0.374812 0.000001 Ge\n",
"nsites": 5,
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"elements": [
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"Mn",
"Cu",
"Ge"
],
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"density_atomic": 0.05327819069946913,
"volume": 93.8470307335309,
"volume_molar": 11.303200579707385,
"formula_full": "La1 Mn1 Cu1 Ge2",
"formula_reduced": "LaMnCuGe2",
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"spacegroup": 119
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{
"id": "jvasp-101133",
"created_at": "2022-09-04T14:36:44.963838Z",
"updated_at": "2022-09-04T14:36:44.963856Z",
"structure_string": "Nd1 Fe1 Co1 Si2\n1.0\n3.735849 0.009766 -4.272595\n-0.519572 3.699555 -4.272595\n-0.008468 -0.009766 5.675523\nNd Fe Co Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.499999 Fe\n0.250000 0.749999 0.499998 Co\n0.636913 0.636913 -0.000001 Si\n0.363088 0.363087 -0.000000 Si\n",
"nsites": 5,
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"elements": [
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"Si"
],
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"density": 6.696441209686029,
"density_atomic": 0.06397214168646125,
"volume": 78.15902153949891,
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"formula_full": "Nd1 Fe1 Co1 Si2",
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"spacegroup": 119
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{
"id": "jvasp-110071",
"created_at": "2022-09-04T14:38:17.229274Z",
"updated_at": "2022-09-04T14:38:17.229300Z",
"structure_string": "Sm2 Si2 Ru4 C2\n1.0\n5.893461 -0.001655 0.000000\n-4.613682 3.666991 0.000000\n0.000000 -0.000000 7.183611\nSm Si Ru C\n2 2 4 2\ndirect\n0.549237 0.450762 0.250000 Sm\n0.450762 0.549237 0.750000 Sm\n0.270744 0.729255 0.250000 Si\n0.729255 0.270743 0.750000 Si\n0.835401 0.164597 0.057549 Ru\n0.164598 0.835402 0.942450 Ru\n0.164598 0.835402 0.557549 Ru\n0.835401 0.164597 0.442450 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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"Si",
"Ru",
"C"
],
"chemical_system": "C-Ru-Si-Sm",
"density": 8.40147599917511,
"density_atomic": 0.06443627202234593,
"volume": 155.19209423742092,
"volume_molar": 9.345886363369338,
"formula_full": "Sm2 Si2 Ru4 C2",
"formula_reduced": "SmSiRu2C",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-42722",
"created_at": "2022-09-04T14:35:55.712686Z",
"updated_at": "2022-09-04T14:35:55.712709Z",
"structure_string": "Li2 Co2 O2 F4\n1.0\n4.918844 0.024415 0.044161\n-2.200487 4.399042 -0.044247\n-2.135071 -1.734655 4.464433\nLi Co O F\n2 2 2 4\ndirect\n0.878501 0.419988 0.345677 Li\n0.926827 0.968328 0.845666 Li\n0.476427 0.740100 0.217998 Co\n0.479024 0.242683 0.718003 Co\n0.389258 0.375922 0.991705 O\n0.616955 0.103591 0.491736 O\n0.659379 0.015064 0.003702 F\n0.979036 0.639929 0.972252 F\n0.333432 0.494309 0.472232 F\n0.989773 0.845444 0.503702 F\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Co-F-Li-O",
"density": 4.101987717197027,
"density_atomic": 0.10303939566722897,
"volume": 97.05025864374743,
"volume_molar": 5.844503183470537,
"formula_full": "Li2 Co2 O2 F4",
"formula_reduced": "LiCoOF2",
"formula_anonymous": "ABCD2",
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"spacegroup": 9
},
{
"id": "jvasp-43686",
"created_at": "2022-09-04T14:38:11.304681Z",
"updated_at": "2022-09-04T14:38:11.304706Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.487550 -0.002366 0.023277\n-0.538011 6.465204 -0.023277\n-0.600096 0.552434 5.190658\nLi Mn O F\n4 4 4 8\ndirect\n0.218466 0.609416 0.665813 Li\n0.390583 0.781533 0.165813 Li\n0.609416 0.218465 0.834188 Li\n0.781534 0.390582 0.334187 Li\n0.089407 0.089407 0.750000 Mn\n0.259539 0.259538 0.250000 Mn\n0.740461 0.740460 0.750000 Mn\n0.910593 0.910591 0.250000 Mn\n0.001393 0.193359 0.401128 O\n0.806640 -0.001395 0.901129 O\n0.193359 0.001393 0.098872 O\n-0.001394 0.806640 0.598872 O\n0.128402 0.376879 0.867180 F\n0.290781 0.536783 0.355797 F\n0.376879 0.128401 0.632821 F\n0.463216 0.709217 0.855797 F\n0.536784 0.290781 0.144203 F\n0.623120 0.871597 0.367180 F\n0.709218 0.463215 0.644204 F\n0.871598 0.623119 0.132820 F\n",
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"volume": 217.8736767885397,
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"formula_full": "Li4 Mn4 O4 F8",
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"spacegroup": 15
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{
"id": "jvasp-98247",
"created_at": "2022-09-04T14:36:16.361478Z",
"updated_at": "2022-09-04T14:36:16.361503Z",
"structure_string": "La2 C2 N4 F2\n1.0\n3.871525 0.000000 0.000000\n-1.935763 4.383485 -0.000000\n0.000000 -0.000000 7.818849\nLa C N F\n2 2 4 2\ndirect\n0.777783 0.555563 0.250000 La\n0.222220 0.444439 0.750000 La\n0.500001 0.000000 0.500000 C\n0.500001 0.000000 0.000000 C\n0.367885 0.735768 0.052180 N\n0.632118 0.264233 0.552180 N\n0.367885 0.735768 0.447820 N\n0.632118 0.264233 0.947820 N\n0.919006 0.838009 0.750000 F\n0.080996 0.161992 0.250000 F\n",
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"density_atomic": 0.07536254934364901,
"volume": 132.69190184106643,
"volume_molar": 7.990893105990052,
"formula_full": "La2 C2 N4 F2",
"formula_reduced": "LaCN2F",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-29474",
"created_at": "2022-09-04T14:38:06.330243Z",
"updated_at": "2022-09-04T14:38:06.330265Z",
"structure_string": "Cd2 Sb2 S4 Br2\n1.0\n3.980238 0.000000 -0.000000\n-1.990120 6.522275 -0.144115\n-0.000000 -0.028201 9.662690\nCd Sb S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.283842 0.567684 0.689244 Sb\n0.716158 0.432317 0.310756 Sb\n0.915266 0.830532 0.741328 S\n0.353781 0.707562 0.447565 S\n0.646220 0.292439 0.552434 S\n0.084735 0.169469 0.258672 S\n0.362853 0.725707 0.075578 Br\n0.637147 0.274294 0.924422 Br\n",
"nsites": 10,
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],
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"volume": 250.82925422630865,
"volume_molar": 15.105290756766555,
"formula_full": "Cd2 Sb2 S4 Br2",
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"spacegroup": 12
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{
"id": "jvasp-106999",
"created_at": "2022-09-04T14:38:06.121806Z",
"updated_at": "2022-09-04T14:38:06.121830Z",
"structure_string": "Dy2 P2 Ru4 C2\n1.0\n5.842892 -0.004676 0.000000\n-4.618799 3.578561 0.000000\n-0.000000 -0.000000 7.066865\nDy P Ru C\n2 2 4 2\ndirect\n0.543908 0.456090 0.250000 Dy\n0.456090 0.543908 0.750001 Dy\n0.268329 0.731670 0.250000 P\n0.731669 0.268329 0.750001 P\n0.834739 0.165259 0.053131 Ru\n0.165260 0.834739 0.946870 Ru\n0.165260 0.834739 0.553131 Ru\n0.834739 0.165259 0.446869 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Dy2 P2 Ru4 C2",
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}