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{
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{
"id": "jvasp-119514",
"created_at": "2022-09-04T14:38:44.459557Z",
"updated_at": "2022-09-04T14:38:44.459587Z",
"structure_string": "Mg6 Cr4 N8\n1.0\n6.173331 0.007079 -0.066961\n-4.279837 5.868697 0.000000\n-0.017896 -0.013051 5.435834\nMg Cr N\n6 4 8\ndirect\n0.225375 0.990553 0.974523 Mg\n0.774624 0.765177 0.525476 Mg\n0.774624 0.009448 0.025477 Mg\n0.225375 0.234824 0.474523 Mg\n-0.000000 0.595509 0.749999 Mg\n-0.000000 0.404492 0.250000 Mg\n0.610302 0.433585 0.102515 Cr\n0.389698 0.823283 0.397484 Cr\n0.610301 0.176718 0.602515 Cr\n0.389698 0.566416 0.897484 Cr\n0.291324 0.735535 0.063883 N\n0.220037 0.945071 0.569953 N\n0.779962 0.725035 0.930045 N\n0.779963 0.054930 0.430046 N\n0.220037 0.274966 0.069954 N\n0.708675 0.264466 0.936116 N\n0.291324 0.555790 0.563883 N\n0.708676 0.444211 0.436116 N\n",
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{
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"updated_at": "2022-09-04T14:36:46.123830Z",
"structure_string": "Li6 Fe2 Si2 O10\n1.0\n4.980391 -0.003708 0.013668\n1.582554 5.386463 0.006629\n1.493537 1.081960 5.830725\nLi Fe Si O\n6 2 2 10\ndirect\n0.494156 0.249755 0.003142 Li\n0.317352 0.448640 0.397303 Li\n0.307429 0.948401 0.396231 Li\n0.692571 0.051598 0.603771 Li\n0.682647 0.551359 0.602699 Li\n0.505843 0.750244 -0.003142 Li\n0.905742 0.350126 0.204247 Fe\n0.094257 0.649873 0.795754 Fe\n0.101854 0.150497 0.780477 Si\n0.898146 0.849502 0.219525 Si\n0.353041 0.336630 0.718501 O\n0.645675 0.127302 0.284994 O\n0.646958 0.663369 0.281500 O\n0.159062 0.048401 0.096494 O\n0.002764 0.752919 0.485075 O\n0.163955 0.577132 0.104657 O\n0.836044 0.422867 0.895344 O\n-0.002764 0.247080 0.514926 O\n0.840938 0.951598 0.903507 O\n0.354325 0.872697 0.715008 O\n",
"nsites": 20,
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],
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"formula_full": "Li6 Fe2 Si2 O10",
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},
{
"id": "jvasp-100673",
"created_at": "2022-09-04T14:36:36.468878Z",
"updated_at": "2022-09-04T14:36:36.468903Z",
"structure_string": "K2 Li1 Sb1 I6\n1.0\n7.219755 -0.000000 4.168327\n2.406585 6.806850 4.168327\n-0.000000 -0.000000 8.336655\nK Li Sb I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.745520 0.254480 0.254480 I\n0.254479 0.254480 0.745520 I\n0.254479 0.745520 0.745520 I\n0.254479 0.745520 0.254480 I\n0.745520 0.254480 0.745520 I\n0.745519 0.745520 0.254481 I\n",
"nsites": 10,
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"elements": [
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],
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"volume": 409.69481696811374,
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"formula_full": "K2 Li1 Sb1 I6",
"formula_reduced": "K2LiSbI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-99672",
"created_at": "2022-09-04T14:36:33.878617Z",
"updated_at": "2022-09-04T14:36:33.878640Z",
"structure_string": "Rb2 In1 As1 Br6\n1.0\n6.886187 0.000000 3.975742\n2.295395 6.492359 3.975742\n-0.000000 -0.000000 7.951483\nRb In As Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500001 0.500000 0.499999 In\n0.000000 0.000000 0.000000 As\n0.761759 0.238242 0.238241 Br\n0.238242 0.238242 0.761758 Br\n0.238242 0.761758 0.761757 Br\n0.238242 0.761758 0.238241 Br\n0.761759 0.238242 0.761758 Br\n0.761759 0.761758 0.238241 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.028130051457535672,
"volume": 355.49170662185657,
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"formula_full": "Rb2 In1 As1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-29887",
"created_at": "2022-09-04T14:37:31.827819Z",
"updated_at": "2022-09-04T14:37:31.827831Z",
"structure_string": "Co1 Cl2\n1.0\n0.525329 3.728013 11.851204\n-2.132368 2.558130 4.355898\n-1.003490 -3.314254 -5.436561\nCo Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.333061 0.103090 0.000000 Cl\n0.666940 0.896910 0.000001 Cl\n",
"nsites": 3,
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"formula_full": "Co1 Cl2",
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{
"id": "jvasp-71414",
"created_at": "2022-09-04T14:36:11.396328Z",
"updated_at": "2022-09-04T14:36:11.396358Z",
"structure_string": "Be2 Fe1 Cl1\n1.0\n2.888750 -0.000000 0.000000\n-0.000000 2.888750 -0.000000\n0.000000 -0.000000 5.543800\nBe Fe Cl\n2 1 1\ndirect\n0.000000 0.000000 0.180835 Be\n0.000000 0.000000 0.819165 Be\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 4,
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"elements": [
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"formula_full": "Be2 Fe1 Cl1",
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},
{
"id": "jvasp-38925",
"created_at": "2022-09-04T14:37:53.723404Z",
"updated_at": "2022-09-04T14:37:53.723436Z",
"structure_string": "Mg2 Ti6\n1.0\n2.944719 -5.100404 -0.000000\n2.944719 5.100404 0.000000\n0.000000 0.000000 4.730941\nMg Ti\n2 6\ndirect\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.834968 0.669936 0.750000 Ti\n0.834968 0.165032 0.750000 Ti\n0.330064 0.165032 0.750000 Ti\n0.669936 0.834968 0.250000 Ti\n0.165032 0.834968 0.250000 Ti\n0.165032 0.330064 0.250000 Ti\n",
"nsites": 8,
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},
{
"id": "jvasp-24261",
"created_at": "2022-09-04T14:37:59.079453Z",
"updated_at": "2022-09-04T14:37:59.079480Z",
"structure_string": "Rb4 Mo6 O20\n1.0\n8.088529 0.000000 0.000000\n-4.044265 7.019632 -1.043394\n0.000000 -0.002111 9.223810\nRb Mo O\n4 6 20\ndirect\n0.769777 0.365342 0.156627 Rb\n0.404435 0.634658 0.343373 Rb\n0.230222 0.634658 0.843373 Rb\n0.595564 0.365342 0.656627 Rb\n0.293677 0.000000 0.250000 Mo\n0.817631 0.783482 0.977579 Mo\n0.706324 0.000000 0.750000 Mo\n0.182369 0.216518 0.022421 Mo\n0.965851 0.783482 0.477579 Mo\n0.034149 0.216518 0.522421 Mo\n0.949338 0.282479 0.382757 O\n0.478969 0.104305 0.384025 O\n0.374663 0.895695 0.115976 O\n0.856544 0.595953 0.917313 O\n0.260591 0.404047 0.582688 O\n0.143456 0.404047 0.082688 O\n0.739408 0.595952 0.417313 O\n0.666858 0.717521 0.117244 O\n0.333142 0.282479 0.882756 O\n0.891618 0.949709 0.592214 O\n0.058090 0.949709 0.092214 O\n0.108381 0.050291 0.407786 O\n0.941910 0.050291 0.907786 O\n0.625336 0.104305 0.884025 O\n0.648866 0.759690 0.818588 O\n0.889177 0.240310 0.681413 O\n0.351133 0.240310 0.181413 O\n0.110823 0.759690 0.318588 O\n0.050662 0.717521 0.617244 O\n0.521031 0.895695 0.615976 O\n",
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{
"id": "jvasp-56871",
"created_at": "2022-09-04T14:38:33.299115Z",
"updated_at": "2022-09-04T14:38:33.299155Z",
"structure_string": "Ba3 Cl6\n1.0\n4.055656 -7.024601 0.000000\n4.055656 7.024601 0.000000\n-0.000000 0.000000 4.639775\nBa Cl\n3 6\ndirect\n0.000000 0.000000 0.500001 Ba\n0.666667 0.333334 0.000000 Ba\n0.333334 0.666667 0.000000 Ba\n0.000000 0.743655 0.000000 Cl\n0.588897 0.588897 0.500001 Cl\n0.411104 0.000000 0.500001 Cl\n0.256346 0.256346 0.000000 Cl\n0.000000 0.411104 0.500001 Cl\n0.743655 0.000000 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:36:00.219081Z",
"updated_at": "2022-09-04T14:36:00.219108Z",
"structure_string": "Mg6 Fe1 Bi1\n1.0\n6.406087 -0.043768 0.000000\n-3.240948 5.525949 0.000000\n0.000000 0.000000 4.929089\nMg Fe Bi\n6 1 1\ndirect\n0.161951 0.810253 0.250000 Mg\n0.689747 0.338049 0.250000 Mg\n0.666771 0.833229 0.250000 Mg\n0.327121 0.644643 0.750000 Mg\n0.855358 0.172879 0.750000 Mg\n0.831649 0.668351 0.750000 Mg\n0.135125 0.364875 0.250000 Fe\n0.332278 0.167722 0.750000 Bi\n",
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{
"id": "jvasp-103679",
"created_at": "2022-09-04T14:36:46.276656Z",
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"structure_string": "Ti2 Al6 Ge2\n1.0\n3.977732 -0.000000 0.000000\n0.000000 3.977732 0.000000\n-0.000000 -0.000000 10.776607\nTi Al Ge\n2 6 2\ndirect\n0.500000 0.000000 0.194667 Ti\n-0.000000 0.500000 0.194667 Ti\n0.500000 0.500000 0.603042 Al\n0.000000 0.000000 0.381705 Al\n0.500000 0.500000 0.008030 Al\n0.000000 0.000000 0.008039 Al\n-0.000000 0.500000 0.810380 Al\n0.500000 0.000000 0.810380 Al\n0.500000 0.500000 0.367249 Ge\n0.000000 0.000000 0.621844 Ge\n",
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{
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"structure_string": "Sc1 Ag1 S2\n1.0\n1.880348 1.085619 7.496771\n-1.880348 1.085619 7.496771\n0.000000 -2.171239 7.496771\nSc Ag S\n1 1 2\ndirect\n0.500001 0.500001 0.499998 Sc\n0.000000 0.000000 0.000000 Ag\n0.104977 0.104977 0.104976 S\n0.895024 0.895024 0.895019 S\n",
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]
}