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{
"id": "jvasp-13789",
"created_at": "2022-09-04T14:38:07.966268Z",
"updated_at": "2022-09-04T14:38:07.966300Z",
"structure_string": "Al2 I2 Cl12\n1.0\n0.000000 6.078548 -0.047490\n10.873169 0.000000 0.000000\n0.000000 -0.997802 -6.925036\nAl I Cl\n2 2 12\ndirect\n0.412328 0.089402 0.477007 Al\n0.587672 0.589402 0.522994 Al\n0.016073 0.748097 0.191970 I\n0.983928 0.248097 0.808031 I\n0.695775 0.776344 0.453626 Cl\n0.304225 0.276344 0.546374 Cl\n0.695808 0.201404 -0.005968 Cl\n0.304192 0.701404 0.005968 Cl\n0.195044 0.377291 0.035691 Cl\n0.804957 0.877291 0.964309 Cl\n0.301486 0.049347 0.181832 Cl\n0.698514 0.549347 0.818168 Cl\n0.777741 0.098067 0.499304 Cl\n0.222260 0.598067 0.500696 Cl\n0.691181 0.461050 0.324316 Cl\n0.308820 0.961050 0.675685 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:07.965988Z",
"structure_string": "Li5 V5 Co2 O12\n1.0\n5.009767 0.156729 -0.107095\n2.327843 4.438859 0.107095\n-0.632691 1.010196 9.585209\nLi V Co O\n5 5 2 12\ndirect\n0.158860 0.662921 0.507584 Li\n0.325747 0.844002 0.991846 Li\n0.662920 0.158861 0.992417 Li\n0.844001 0.325748 0.508154 Li\n0.923617 0.923619 0.750000 Li\n0.428475 0.428475 0.250000 V\n0.581157 0.581158 0.750000 V\n0.075933 0.075933 0.250000 V\n0.000183 0.505426 0.983576 V\n0.505425 0.000184 0.516424 V\n0.749846 0.749846 0.250000 Co\n0.246340 0.246340 0.750000 Co\n0.777246 0.059287 0.377606 O\n0.940156 0.221381 0.875256 O\n0.221379 0.940157 0.624744 O\n0.151582 0.352121 0.374192 O\n0.352121 0.151582 0.125808 O\n0.289539 0.547632 0.874472 O\n0.547631 0.289540 0.625529 O\n0.442401 0.727113 0.377952 O\n0.727113 0.442401 0.122048 O\n0.632384 0.856655 0.875033 O\n0.856654 0.632385 0.624967 O\n0.059286 0.777246 0.122394 O\n",
"nsites": 24,
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"elements": [
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"volume": 208.550222430483,
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"formula_full": "Li5 V5 Co2 O12",
"formula_reduced": "Li5V5(CoO6)2",
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{
"id": "jvasp-49344",
"created_at": "2022-09-04T14:38:07.961036Z",
"updated_at": "2022-09-04T14:38:07.961063Z",
"structure_string": "K12 Sb4 Se12\n1.0\n9.742972 0.000000 0.000000\n0.000000 9.742972 -0.000000\n-0.000000 0.000000 9.742972\nK Sb Se\n12 4 12\ndirect\n0.821727 0.178273 0.678273 K\n0.186491 0.313508 0.686491 K\n0.313508 0.686491 0.186491 K\n0.686491 0.186491 0.313508 K\n0.813508 0.813508 0.813508 K\n0.425332 0.074668 0.925331 K\n0.074668 0.925331 0.425332 K\n0.925331 0.425332 0.074668 K\n0.574668 0.574668 0.574668 K\n0.678273 0.821727 0.178273 K\n0.178273 0.678273 0.821727 K\n0.321727 0.321727 0.321727 K\n0.967913 0.532086 0.467913 Sb\n0.532086 0.467913 0.967913 Sb\n0.467913 0.967913 0.532086 Sb\n0.032087 0.032087 0.032087 Sb\n0.223353 0.608224 0.498960 Se\n0.776647 0.108224 0.001040 Se\n0.998960 0.276647 0.391776 Se\n0.723353 0.891776 0.501040 Se\n0.108224 0.001040 0.776647 Se\n0.501040 0.723353 0.891776 Se\n0.001040 0.776647 0.108224 Se\n0.391776 0.998960 0.276647 Se\n0.498960 0.223353 0.608224 Se\n0.891776 0.501040 0.723353 Se\n0.608224 0.498960 0.223353 Se\n0.276647 0.391776 0.998960 Se\n",
"nsites": 28,
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],
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"density_atomic": 0.030274966272924777,
"volume": 924.8565216417994,
"volume_molar": 19.89148627189608,
"formula_full": "K12 Sb4 Se12",
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"formula_anonymous": "AB3C3",
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},
{
"id": "jvasp-36753",
"created_at": "2022-09-04T14:38:07.959376Z",
"updated_at": "2022-09-04T14:38:07.959402Z",
"structure_string": "Mg2 Cr4 Se8\n1.0\n7.581336 0.000206 0.000185\n3.790579 6.565724 0.000238\n3.790504 2.188584 6.190213\nMg Cr Se\n2 4 8\ndirect\n0.875008 0.874995 0.874995 Mg\n0.125007 0.124996 0.124999 Mg\n0.499998 0.499992 0.500007 Cr\n0.499990 0.000003 0.499991 Cr\n0.500008 0.499999 0.999996 Cr\n0.999996 0.500009 0.500011 Cr\n0.737467 0.737505 0.737472 Se\n0.262532 0.712439 0.262519 Se\n0.712440 0.262506 0.262523 Se\n0.262519 0.262506 0.712446 Se\n0.287563 0.737467 0.737478 Se\n0.737473 0.737469 0.287578 Se\n0.262500 0.262548 0.262511 Se\n0.737492 0.287564 0.737483 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.7871715202443745,
"density_atomic": 0.04543711835666154,
"volume": 308.1181313063499,
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"formula_full": "Mg2 Cr4 Se8",
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{
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"created_at": "2022-09-04T14:38:07.958327Z",
"updated_at": "2022-09-04T14:38:07.958357Z",
"structure_string": "Li4 V1 F8\n1.0\n0.000000 4.988412 -0.032994\n6.038127 0.000000 0.000000\n0.000000 -1.881738 -4.800158\nLi V F\n4 1 8\ndirect\n-0.000000 0.821947 0.500000 Li\n0.500000 0.006677 0.500000 Li\n0.500000 0.767388 -0.000000 Li\n0.500000 0.203514 -0.000000 Li\n0.500000 0.493669 0.500000 V\n0.708697 0.512912 0.264071 F\n0.702949 0.982427 0.257409 F\n0.739544 0.722045 0.712781 F\n0.714675 0.272778 0.730296 F\n0.285324 0.272778 0.269704 F\n0.260455 0.722045 0.287219 F\n0.297050 0.982427 0.742591 F\n0.291302 0.512912 0.735928 F\n",
"nsites": 13,
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"elements": [
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],
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"density": 2.6426418365823605,
"density_atomic": 0.08968063213503696,
"volume": 144.95883548663215,
"volume_molar": 6.715096243893708,
"formula_full": "Li4 V1 F8",
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"formula_anonymous": "AB4C8",
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"spacegroup": 3
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{
"id": "jvasp-36709",
"created_at": "2022-09-04T14:38:07.955238Z",
"updated_at": "2022-09-04T14:38:07.955264Z",
"structure_string": "Y2 W2 N6\n1.0\n0.000000 5.737234 -0.051374\n3.629733 0.000000 0.000000\n0.000000 -2.398953 -7.550703\nY W N\n2 2 6\ndirect\n0.294748 0.250000 0.599269 Y\n0.705251 0.749999 0.400730 Y\n0.122316 0.250000 0.179609 W\n0.877684 0.749999 0.820390 W\n0.057021 0.749999 0.661635 N\n0.568639 0.749999 0.653844 N\n0.942978 0.250000 0.338364 N\n0.431361 0.250000 0.346155 N\n0.857050 0.250000 0.914302 N\n0.142950 0.749999 0.085697 N\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "N-W-Y",
"density": 6.6293113208707455,
"density_atomic": 0.063416398644678,
"volume": 157.687920060393,
"volume_molar": 9.496188507553144,
"formula_full": "Y2 W2 N6",
"formula_reduced": "YWN3",
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"spacegroup": 11
},
{
"id": "jvasp-36888",
"created_at": "2022-09-04T14:38:07.945165Z",
"updated_at": "2022-09-04T14:38:07.945192Z",
"structure_string": "Rb1 Pb1 Br3\n1.0\n5.925411 0.002075 0.087697\n0.003986 5.892528 -0.001785\n0.100657 0.004813 5.942322\nRb Pb Br\n1 1 3\ndirect\n-0.071873 -0.000538 0.952137 Rb\n0.515058 0.500095 0.500526 Pb\n0.563979 0.000128 0.479155 Br\n0.021184 0.499652 0.554846 Br\n0.531651 0.500661 0.003335 Br\n",
"nsites": 5,
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"Pb",
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],
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"formula_full": "Rb1 Pb1 Br3",
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"formula_anonymous": "ABC3",
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"spacegroup": 6
},
{
"id": "jvasp-50764",
"created_at": "2022-09-04T14:38:07.944184Z",
"updated_at": "2022-09-04T14:38:07.944201Z",
"structure_string": "Bi4 O4 F4\n1.0\n3.962319 -0.000000 0.000000\n-0.000000 5.872638 0.000000\n0.000000 0.000000 8.185363\nBi O F\n4 4 4\ndirect\n0.250000 0.290133 0.113145 Bi\n0.750000 0.790133 0.386854 Bi\n0.250000 0.209867 0.613145 Bi\n0.750000 0.709868 0.886854 Bi\n0.750000 0.490870 0.116720 O\n0.250000 0.990870 0.383279 O\n0.750000 0.009130 0.616720 O\n0.250000 0.509131 0.883279 O\n0.750000 0.980648 0.123947 F\n0.250000 0.480648 0.376053 F\n0.750000 0.519353 0.623947 F\n0.250000 0.019353 0.876052 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.508235561558593,
"density_atomic": 0.06300291360041893,
"volume": 190.46738181200888,
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"formula_full": "Bi4 O4 F4",
"formula_reduced": "BiOF",
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"spacegroup": 62
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{
"id": "jvasp-45803",
"created_at": "2022-09-04T14:38:07.943106Z",
"updated_at": "2022-09-04T14:38:07.943136Z",
"structure_string": "Li8 Ti1 Mn3 O12\n1.0\n4.890272 -0.001057 -0.000212\n0.004822 4.902837 -0.000169\n0.000061 0.000487 8.362322\nLi Ti Mn O\n8 1 3 12\ndirect\n0.001066 0.499683 0.923456 Li\n0.000853 0.499720 0.231954 Li\n0.000745 0.999698 0.561372 Li\n0.000839 0.999714 0.253104 Li\n0.500950 0.499606 0.756598 Li\n0.500744 -0.000403 0.727333 Li\n0.500786 0.999709 0.416772 Li\n0.500920 0.499717 0.069962 Li\n0.000803 0.999696 0.900594 Ti\n0.500863 0.499712 0.403056 Mn\n0.500837 0.999718 0.085870 Mn\n0.000873 0.499706 0.579687 Mn\n0.825484 0.284325 0.417768 O\n0.142031 0.743635 0.740160 O\n0.176234 0.715099 0.417775 O\n0.180502 0.780098 0.071783 O\n0.326705 0.282867 0.567220 O\n0.332362 0.220987 0.921046 O\n0.349942 0.248012 0.245394 O\n0.651766 0.751426 0.245403 O\n0.669318 0.778419 0.921050 O\n0.675015 0.716538 0.567227 O\n0.821195 0.219326 0.071779 O\n0.859686 0.255764 0.740151 O\n",
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"elements": [
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"Mn",
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],
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"density": 3.811448777418948,
"density_atomic": 0.11970265728715238,
"volume": 200.49680219234287,
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"formula_full": "Li8 Ti1 Mn3 O12",
"formula_reduced": "Li8TiMn3O12",
"formula_anonymous": "AB3C8D12",
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{
"id": "jvasp-22646",
"created_at": "2022-09-04T14:38:07.941510Z",
"updated_at": "2022-09-04T14:38:07.941539Z",
"structure_string": "Cd1 Br2\n1.0\n3.828856 -0.007179 5.501979\n1.720762 3.420406 5.501979\n-0.011673 -0.007179 6.703116\nCd Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750337 0.750337 0.750336 Br\n0.249664 0.249664 0.249663 Br\n",
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],
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},
{
"id": "jvasp-46044",
"created_at": "2022-09-04T14:38:07.935187Z",
"updated_at": "2022-09-04T14:38:07.935218Z",
"structure_string": "K2 Nd2 O4\n1.0\n3.623787 -0.000129 0.000088\n-1.811887 3.138553 0.000886\n-0.001157 -0.006836 12.553849\nK Nd O\n2 2 4\ndirect\n0.666645 0.333255 0.250001 K\n0.333353 0.666742 0.749999 K\n0.000000 0.000000 0.000000 Nd\n-0.000001 -0.000001 0.500000 Nd\n0.666733 0.333420 0.596752 O\n0.666592 0.333241 0.903241 O\n0.333265 0.666577 0.403249 O\n0.333405 0.666756 0.096759 O\n",
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],
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"volume": 142.77763238404532,
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"formula_full": "K2 Nd2 O4",
"formula_reduced": "KNdO2",
"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "jvasp-44917",
"created_at": "2022-09-04T14:38:07.928839Z",
"updated_at": "2022-09-04T14:38:07.928856Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n4.360422 -2.548406 0.008766\n1.488072 -0.848502 4.790685\n-1.503145 -7.575719 0.032272\nLi Ti Ni O\n4 2 4 10\ndirect\n0.199513 0.999984 0.600975 Li\n0.301003 0.500004 0.397997 Li\n0.800652 0.000003 0.398688 Li\n0.495684 0.500008 0.008620 Li\n0.394885 -0.000001 0.210238 Ti\n0.696222 0.499990 0.607577 Ti\n0.604960 0.000005 0.790071 Ni\n0.897710 0.500002 0.204578 Ni\n0.102565 0.500002 0.794858 Ni\n0.000356 1.000000 0.999286 Ni\n0.936514 0.735854 0.601365 O\n0.053711 0.249287 0.398943 O\n0.361258 0.743681 0.789940 O\n0.462119 0.264150 0.601364 O\n0.161900 0.766381 0.197529 O\n0.249283 0.243363 0.005788 O\n0.848809 0.256310 0.789937 O\n0.640566 0.233630 0.197528 O\n0.547344 0.750720 0.398941 O\n0.744925 0.756639 0.005788 O\n",
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"elements": [
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],
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"volume": 176.49657889196553,
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"formula_full": "Li4 Ti2 Ni4 O10",
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"formula_anonymous": "AB2C2D5",
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}
]
}