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"results": [
{
"id": "jvasp-9403",
"created_at": "2022-09-04T14:37:06.456492Z",
"updated_at": "2022-09-04T14:37:06.456517Z",
"structure_string": "K4 Sb2 F10\n1.0\n5.736147 0.000000 -2.623291\n-0.000000 6.557540 -0.000000\n-0.131457 -0.000000 7.295592\nK Sb F\n4 2 10\ndirect\n0.755670 0.750000 0.511341 K\n0.244329 0.250000 0.488659 K\n0.556219 0.250000 0.112436 K\n0.443781 0.750000 0.887564 K\n0.087921 0.750000 0.175843 Sb\n0.912079 0.250000 0.824157 Sb\n0.355952 0.530078 0.234160 F\n0.121793 0.469922 0.765840 F\n0.644048 0.030078 0.765840 F\n0.878207 0.969922 0.234160 F\n0.644048 0.469922 0.765840 F\n0.878207 0.530078 0.234160 F\n0.761384 0.250000 0.522769 F\n0.238615 0.750000 0.477231 F\n0.121793 0.030078 0.765840 F\n0.355952 0.969922 0.234160 F\n",
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{
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"updated_at": "2022-09-04T14:38:49.682148Z",
"structure_string": "Br2 O1\n1.0\n3.666154 0.000000 0.000000\n0.000000 3.509521 0.000000\n0.000000 0.000000 6.303690\nBr O\n2 1\ndirect\n0.049834 0.000000 0.732781 Br\n0.049834 0.000000 0.267219 Br\n0.300331 0.000000 0.000000 O\n",
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{
"id": "jvasp-1687",
"created_at": "2022-09-04T14:37:00.554259Z",
"updated_at": "2022-09-04T14:37:00.554282Z",
"structure_string": "Li1 Zn1 P1\n1.0\n3.524565 -0.000000 2.034908\n1.174855 3.322992 2.034908\n0.000000 0.000000 4.069817\nLi Zn P\n1 1 1\ndirect\n0.750002 0.750000 0.750000 Li\n0.250001 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 P\n",
"nsites": 3,
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{
"id": "jvasp-54839",
"created_at": "2022-09-04T14:37:44.741479Z",
"updated_at": "2022-09-04T14:37:44.741507Z",
"structure_string": "K2 Mn1 Nb6 Cl18\n1.0\n8.135038 0.001823 5.738915\n2.975666 7.571277 5.738916\n0.002674 0.001823 9.955600\nK Mn Nb Cl\n2 1 6 18\ndirect\n0.278095 0.278095 0.278096 K\n0.721905 0.721904 0.721905 K\n0.000000 0.000000 0.000000 Mn\n0.291562 0.655819 0.410474 Nb\n0.410474 0.291562 0.655820 Nb\n0.655820 0.410474 0.291563 Nb\n0.708438 0.344180 0.589527 Nb\n0.344181 0.589526 0.708438 Nb\n0.589526 0.708438 0.344181 Nb\n0.215496 0.357437 0.929638 Cl\n0.563352 0.422906 0.850464 Cl\n0.848848 0.303745 0.021843 Cl\n0.151153 0.696255 0.978158 Cl\n0.577093 0.149536 0.436648 Cl\n0.642563 0.070362 0.784505 Cl\n0.303745 0.021842 0.848848 Cl\n0.929638 0.215495 0.357438 Cl\n0.422907 0.850464 0.563353 Cl\n0.784505 0.642563 0.070363 Cl\n0.696256 0.978158 0.151153 Cl\n0.436648 0.577093 0.149537 Cl\n0.850464 0.563352 0.422907 Cl\n0.357438 0.929638 0.215496 Cl\n0.978158 0.151152 0.696256 Cl\n0.070362 0.784504 0.642563 Cl\n0.021842 0.848847 0.303745 Cl\n0.149536 0.436648 0.577094 Cl\n",
"nsites": 27,
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"elements": [
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"density_atomic": 0.044048019120945615,
"volume": 612.9674055458494,
"volume_molar": 13.67176295366337,
"formula_full": "K2 Mn1 Nb6 Cl18",
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{
"id": "jvasp-97344",
"created_at": "2022-09-04T14:36:00.729104Z",
"updated_at": "2022-09-04T14:36:00.729130Z",
"structure_string": "Fe4 S4 O16\n1.0\n4.816646 -0.000000 0.000000\n-0.000000 6.606562 0.000000\n0.000000 0.000000 8.808715\nFe S O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.976466 0.750000 0.677485 S\n0.476465 0.250000 0.822514 S\n0.023535 0.250000 0.322515 S\n0.523536 0.750000 0.177485 S\n0.340375 0.436744 0.876457 O\n0.840376 0.563256 0.623542 O\n0.659626 0.936744 0.123542 O\n0.159625 0.063256 0.376457 O\n0.226855 0.750000 0.126403 O\n0.340375 0.063256 0.876457 O\n0.840376 0.936744 0.623542 O\n0.956750 0.750000 0.849182 O\n0.456750 0.250000 0.650817 O\n0.043251 0.250000 0.150818 O\n0.543251 0.750000 0.349182 O\n0.273146 0.750000 0.626403 O\n0.773146 0.250000 0.873597 O\n0.726855 0.250000 0.373597 O\n0.159625 0.436744 0.376457 O\n0.659626 0.563256 0.123542 O\n",
"nsites": 24,
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"elements": [
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],
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"volume_molar": 7.0335157381836275,
"formula_full": "Fe4 S4 O16",
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{
"id": "jvasp-117101",
"created_at": "2022-09-04T14:38:48.255679Z",
"updated_at": "2022-09-04T14:38:48.255695Z",
"structure_string": "Li2 Fe2 F8\n1.0\n4.958960 0.070050 -0.470879\n-0.123305 4.651986 -0.041033\n0.410041 0.048525 5.508742\nLi Fe F\n2 2 8\ndirect\n0.750049 0.000178 0.651726 Li\n0.249951 -0.000179 0.348274 Li\n0.751874 0.496541 0.174780 Fe\n0.248125 0.503459 0.825220 Fe\n0.585920 0.237346 0.382550 F\n0.077250 0.274142 0.110697 F\n0.084270 0.237646 0.615848 F\n0.574803 0.274465 0.888261 F\n0.425195 0.725534 0.111738 F\n0.915729 0.762354 0.384152 F\n0.922749 0.725858 0.889303 F\n0.414079 0.762654 0.617450 F\n",
"nsites": 12,
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"chemical_system": "F-Fe-Li",
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"density_atomic": 0.09372178339605897,
"volume": 128.03853666856924,
"volume_molar": 6.425550754354545,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
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"spacegroup": 13
},
{
"id": "jvasp-110703",
"created_at": "2022-09-04T14:38:43.116519Z",
"updated_at": "2022-09-04T14:38:43.116540Z",
"structure_string": "Rb2 Tb1 Ag1 Cl6\n1.0\n6.507590 -0.000000 3.757159\n2.169197 6.135415 3.757159\n-0.000000 -0.000000 7.514318\nTb Rb Ag Cl\n1 2 1 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750001 0.749999 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.752893 0.247107 0.247108 Cl\n0.247108 0.247107 0.752893 Cl\n0.247108 0.752892 0.752893 Cl\n0.247108 0.752892 0.247108 Cl\n0.752893 0.247107 0.752893 Cl\n0.752893 0.752892 0.247108 Cl\n",
"nsites": 10,
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"elements": [
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"density": 3.600040740642022,
"density_atomic": 0.03333084338884879,
"volume": 300.0224111744383,
"volume_molar": 18.06777191247064,
"formula_full": "Rb2 Tb1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-44000",
"created_at": "2022-09-04T14:36:08.664261Z",
"updated_at": "2022-09-04T14:36:08.664288Z",
"structure_string": "Li2 Mn2 F6\n1.0\n2.570370 -4.452012 0.000000\n2.570370 4.452012 0.000000\n-0.000000 0.000000 4.791313\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.568364 Li\n0.000000 0.000000 0.068364 Li\n0.666667 0.333333 0.068464 Mn\n0.333333 0.666667 0.568464 Mn\n0.309357 -0.000118 0.318290 F\n0.690526 0.690643 0.318290 F\n-0.000118 0.690526 0.818290 F\n0.000119 0.309474 0.318290 F\n0.309474 0.309357 0.818290 F\n0.690643 0.000119 0.818290 F\n",
"nsites": 10,
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],
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"density": 3.6002312018006353,
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"volume": 109.65703740222493,
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"formula_full": "Li2 Mn2 F6",
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},
{
"id": "jvasp-65221",
"created_at": "2022-09-04T14:35:45.073067Z",
"updated_at": "2022-09-04T14:35:45.073088Z",
"structure_string": "Be1 Ga1 Br4\n1.0\n0.000000 4.512130 4.512130\n4.512130 -0.000000 4.512130\n4.512130 4.512130 0.000000\nBe Ga Br\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Ga\n0.123192 0.625603 0.625603 Br\n0.625603 0.625603 0.625603 Br\n0.625603 0.123192 0.625603 Br\n0.625603 0.625603 0.123192 Br\n",
"nsites": 6,
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],
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"formula_full": "Be1 Ga1 Br4",
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{
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"created_at": "2022-09-04T14:37:05.226203Z",
"updated_at": "2022-09-04T14:37:05.226226Z",
"structure_string": "K2 V6 Se4 O24\n1.0\n3.565649 -6.175885 -0.000000\n3.565650 6.175885 0.000000\n0.000000 -0.000000 11.348484\nK V Se O\n2 6 4 24\ndirect\n0.333333 0.666667 0.947450 K\n0.666667 0.333333 0.447450 K\n0.789448 0.123402 0.783761 V\n0.666046 0.789448 0.283762 V\n0.123402 0.333954 0.283762 V\n0.876598 0.666046 0.783761 V\n0.333954 0.210553 0.783761 V\n0.210552 0.876599 0.283762 V\n0.000000 0.000000 0.056290 Se\n0.000000 0.000000 0.556290 Se\n0.333333 0.666667 0.516645 Se\n0.666667 0.333333 0.016646 Se\n0.746955 0.874457 0.817275 O\n0.919609 0.458611 0.757511 O\n0.080391 0.541390 0.257511 O\n0.458611 0.539002 0.257511 O\n0.539002 0.080391 0.757511 O\n0.253045 0.125543 0.317275 O\n0.127502 0.253045 0.817275 O\n0.125543 0.872499 0.817275 O\n0.874457 0.127502 0.317275 O\n0.872498 0.746955 0.317275 O\n0.120368 0.866444 0.123458 O\n0.198638 0.784062 0.450216 O\n0.866444 0.746076 0.623458 O\n0.133556 0.253924 0.123458 O\n0.746076 0.879632 0.123458 O\n0.879632 0.133556 0.623458 O\n0.541389 0.460998 0.757511 O\n0.414576 0.198638 0.950215 O\n0.784062 0.585424 0.950215 O\n0.215938 0.414576 0.450216 O\n0.585424 0.801362 0.450216 O\n0.801362 0.215938 0.950215 O\n0.253924 0.120368 0.623458 O\n0.460998 0.919609 0.257511 O\n",
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{
"id": "jvasp-43672",
"created_at": "2022-09-04T14:37:51.591814Z",
"updated_at": "2022-09-04T14:37:51.591846Z",
"structure_string": "Li1 V4 O1 F11\n1.0\n5.034133 0.014899 -0.006583\n-0.058391 5.400064 -0.058766\n-0.054991 -0.658983 7.398857\nLi V O F\n1 4 1 11\ndirect\n0.001601 0.590119 0.192808 Li\n0.001724 0.004182 0.505814 V\n0.504081 0.498831 0.502902 V\n0.481922 0.485822 0.997524 V\n0.007784 0.023040 0.001058 V\n0.197208 0.302993 0.050744 O\n0.296697 0.799647 0.077100 F\n0.315917 0.185289 0.438034 F\n0.370525 0.508306 0.747785 F\n0.645655 0.492872 0.248758 F\n0.815494 0.684379 0.958191 F\n0.685842 0.183296 0.926252 F\n0.178606 0.677038 0.423520 F\n0.820206 0.318395 0.566801 F\n0.876473 0.993476 0.250424 F\n0.685882 0.815762 0.558841 F\n0.129354 0.983146 0.750843 F\n",
"nsites": 17,
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"elements": [
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],
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"density": 3.600387160566057,
"density_atomic": 0.084600435210237,
"volume": 200.94459275243693,
"volume_molar": 7.11833307362383,
"formula_full": "Li1 V4 O1 F11",
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"spacegroup": 1
},
{
"id": "jvasp-5593",
"created_at": "2022-09-04T14:38:38.644758Z",
"updated_at": "2022-09-04T14:38:38.644779Z",
"structure_string": "Te2 Os1 Cl12\n1.0\n6.433719 -0.051986 0.037937\n3.061966 6.158972 0.082355\n2.703344 2.567148 10.138423\nTe Os Cl\n2 1 12\ndirect\n0.737809 0.748585 0.747642 Te\n0.262192 0.251414 0.252357 Te\n0.000000 0.000000 0.000000 Os\n0.030399 0.699881 0.562979 Cl\n0.969601 0.300119 0.437020 Cl\n0.557391 0.556518 0.693841 Cl\n0.403433 0.790702 0.989453 Cl\n0.596568 0.209298 0.010546 Cl\n-0.002079 0.027844 0.211327 Cl\n0.002079 0.972156 0.788672 Cl\n0.074927 0.327002 0.899632 Cl\n0.925074 0.672997 0.100368 Cl\n0.503651 0.890453 0.364395 Cl\n0.496350 0.109546 0.635605 Cl\n0.442610 0.443481 0.306158 Cl\n",
"nsites": 15,
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],
"chemical_system": "Cl-Os-Te",
"density": 3.6004643187282785,
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"volume": 401.6445899079082,
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"formula_full": "Te2 Os1 Cl12",
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"formula_anonymous": "AB2C12",
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"spacegroup": 2
}
]
}