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{
"id": "jvasp-10354",
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"structure_string": "Cr4 O10\n1.0\n11.094020 0.000000 0.000000\n0.000000 5.007670 -1.775476\n0.000000 -0.000000 3.550952\nCr O\n4 10\ndirect\n0.148085 0.902233 0.951115 Cr\n0.351915 0.097767 0.548883 Cr\n0.648085 0.097767 0.548883 Cr\n0.851915 0.902233 0.951115 Cr\n0.000000 0.023488 0.011745 O\n0.133799 0.590078 0.795038 O\n0.182620 0.001961 0.500980 O\n0.317380 0.998037 0.999016 O\n0.366201 0.409922 0.704960 O\n0.500000 0.976512 0.488254 O\n0.633799 0.409922 0.704960 O\n0.866201 0.590078 0.795038 O\n0.682620 0.998037 0.999016 O\n0.817380 0.001961 0.500980 O\n",
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{
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"structure_string": "Ca2 V4 O8\n1.0\n6.313547 -0.131178 -0.092758\n3.043170 5.270924 -0.000000\n3.043170 1.756975 4.969474\nCa V O\n2 4 8\ndirect\n0.006705 -0.002235 -0.002235 Ca\n0.122038 0.625988 0.625987 Ca\n0.262787 0.245738 0.245738 V\n0.629433 0.120985 0.624791 V\n0.629433 0.624791 0.120984 V\n0.629433 0.624792 0.624791 V\n0.397994 0.363975 0.363975 O\n0.397994 0.363976 0.874053 O\n0.397994 0.874054 0.363975 O\n0.884601 0.371800 0.371799 O\n0.429198 0.856934 0.856933 O\n0.820800 0.424345 0.877428 O\n0.820800 0.877428 0.424343 O\n0.820800 0.877429 0.877428 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.035403Z",
"structure_string": "Tl2 Te6 Mo6\n1.0\n4.815154 -8.340091 -0.000000\n4.815153 8.340091 0.000000\n0.000000 -0.000000 4.609511\nTl Te Mo\n2 6 6\ndirect\n0.666667 0.333333 0.250000 Tl\n0.333333 0.666667 0.750000 Tl\n0.632245 0.692630 0.250000 Te\n0.939614 0.632244 0.750000 Te\n0.692630 0.060385 0.750000 Te\n0.307369 0.939614 0.250000 Te\n0.060385 0.367755 0.250000 Te\n0.367755 0.307370 0.750000 Te\n0.856931 0.028081 0.250000 Mo\n0.828849 0.856930 0.750000 Mo\n0.028082 0.171151 0.750000 Mo\n0.971918 0.828849 0.250000 Mo\n0.171151 0.143069 0.250000 Mo\n0.143069 0.971918 0.750000 Mo\n",
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"density_atomic": 0.03781483925757534,
"volume": 370.22503003752473,
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{
"id": "jvasp-103795",
"created_at": "2022-09-04T14:37:07.218343Z",
"updated_at": "2022-09-04T14:37:07.218371Z",
"structure_string": "H4 C7 S1 O2\n1.0\n3.844798 0.039566 -0.062460\n0.921259 5.084271 0.099564\n0.028018 -0.055922 7.578547\nH C S O\n4 7 1 2\ndirect\n0.776432 0.859267 0.966221 H\n0.795914 0.627901 0.267891 H\n0.842502 0.639886 0.617546 H\n0.367992 0.786814 0.905594 H\n0.674837 0.793209 0.348148 C\n0.697474 0.798346 0.534629 C\n0.516160 0.033572 0.601863 C\n0.463853 0.020284 0.277841 C\n0.499217 0.952719 0.939291 C\n0.474413 0.141382 0.780436 C\n0.325632 0.093426 0.099615 C\n0.310859 0.244034 0.438072 S\n0.403143 0.383136 0.795399 O\n0.058500 0.268544 0.081923 O\n",
"nsites": 14,
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"volume": 147.90278942985904,
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"spacegroup": 1
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{
"id": "jvasp-11008",
"created_at": "2022-09-04T14:37:07.032811Z",
"updated_at": "2022-09-04T14:37:07.032836Z",
"structure_string": "Tm6 Fe2 Si6\n1.0\n4.064049 -0.000000 0.670657\n2.003289 5.165074 0.509462\n0.002764 -0.042337 12.632242\nTm Fe Si\n6 2 6\ndirect\n0.748666 0.732288 0.770380 Tm\n0.251334 0.267711 0.229620 Tm\n0.523872 0.331975 0.620281 Tm\n0.476128 0.668024 0.379719 Tm\n0.399363 0.282262 0.919010 Tm\n0.600637 0.717737 0.080990 Tm\n0.752800 0.079323 0.415076 Fe\n0.247200 0.920675 0.584924 Fe\n0.143563 0.256747 0.456127 Si\n0.856438 0.743252 0.543873 Si\n0.116365 0.842510 0.924756 Si\n0.883635 0.157488 0.075244 Si\n0.053391 0.135317 0.757900 Si\n0.946610 0.864682 0.242100 Si\n",
"nsites": 14,
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"volume": 265.186032457684,
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"formula_full": "Tm6 Fe2 Si6",
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{
"id": "jvasp-12427",
"created_at": "2022-09-04T14:37:07.175831Z",
"updated_at": "2022-09-04T14:37:07.175865Z",
"structure_string": "In4 Hg2 S8\n1.0\n6.752443 -0.000000 3.898525\n2.250815 6.366265 3.898525\n-0.000000 0.000000 7.797050\nIn Hg S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 In\n-0.000000 0.500000 0.500000 In\n0.500000 0.500000 -0.000000 In\n0.500000 0.500000 0.500000 In\n0.125000 0.125000 0.125000 Hg\n0.874999 0.874999 0.875000 Hg\n0.739787 0.739787 0.739787 S\n0.260212 0.260212 0.719363 S\n0.260212 0.719362 0.260213 S\n0.719363 0.260212 0.260212 S\n0.739787 0.280637 0.739787 S\n0.280637 0.739787 0.739787 S\n0.260212 0.260212 0.260213 S\n0.739787 0.739787 0.280637 S\n",
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"density_atomic": 0.04176880758120166,
"volume": 335.1783498435516,
"volume_molar": 14.417794303302797,
"formula_full": "In4 Hg2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-51355",
"created_at": "2022-09-04T14:37:07.231017Z",
"updated_at": "2022-09-04T14:37:07.231041Z",
"structure_string": "Li2 Ni4 O8\n1.0\n4.952940 -0.000000 2.859581\n1.650980 4.669676 2.859581\n0.000000 -0.000000 5.719163\nLi Ni O\n2 4 8\ndirect\n0.125001 0.125000 0.125000 Li\n0.875000 0.875000 0.875000 Li\n0.499999 0.500001 0.499999 Ni\n0.500001 0.000000 0.500000 Ni\n0.000001 0.500001 0.500000 Ni\n0.499999 0.500001 -0.000000 Ni\n0.736430 0.736431 0.290710 O\n0.736430 0.736431 0.736429 O\n0.263571 0.263570 0.709288 O\n0.263571 0.709290 0.263569 O\n0.263571 0.263570 0.263569 O\n0.709290 0.263570 0.263569 O\n0.736431 0.290710 0.736431 O\n0.290711 0.736431 0.736430 O\n",
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{
"id": "jvasp-58576",
"created_at": "2022-09-04T14:37:07.251579Z",
"updated_at": "2022-09-04T14:37:07.251604Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n2.910804 -0.000000 -0.000000\n-1.455402 4.815779 0.000000\n0.000000 -0.000000 9.693092\nMn Zn O\n4 2 8\ndirect\n0.869651 0.739305 0.069909 Mn\n0.130348 0.260695 0.930090 Mn\n0.869651 0.739305 0.430090 Mn\n0.130348 0.260695 0.569909 Mn\n0.386640 0.773279 0.750000 Zn\n0.613359 0.226721 0.250000 Zn\n0.224114 0.448228 0.388512 O\n0.775886 0.551772 0.611487 O\n0.775886 0.551772 0.888512 O\n0.224114 0.448228 0.111488 O\n0.957731 0.915465 0.250000 O\n0.042268 0.084535 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:07.186115Z",
"updated_at": "2022-09-04T14:37:07.186138Z",
"structure_string": "Al2 Ni4 O8\n1.0\n5.748562 -0.024022 -0.024721\n-0.026222 5.748532 0.024207\n-2.878403 -2.844617 4.082636\nAl Ni O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500001 Al\n0.374969 0.124962 0.750004 Ni\n0.625033 0.875038 0.249998 Ni\n0.000001 0.500000 0.500001 Ni\n0.000000 0.000000 0.000000 Ni\n0.755143 0.736574 0.518537 O\n0.218035 0.736607 0.981461 O\n0.758222 0.727512 0.969316 O\n0.244858 0.263426 0.481465 O\n0.241800 0.711093 0.469315 O\n0.781966 0.263393 0.018541 O\n0.758201 0.288908 0.530686 O\n0.241780 0.272488 0.030686 O\n",
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{
"id": "jvasp-10476",
"created_at": "2022-09-04T14:37:07.226302Z",
"updated_at": "2022-09-04T14:37:07.226313Z",
"structure_string": "Ca6 V2 N6\n1.0\n5.054331 0.000000 -0.000000\n-0.000000 6.571233 -1.291680\n0.000000 -0.004402 6.696978\nCa V N\n6 2 6\ndirect\n0.750000 0.828972 0.598034 Ca\n0.250000 0.171028 0.401966 Ca\n0.250000 0.108621 0.891379 Ca\n0.750000 0.891379 0.108621 Ca\n0.250000 0.598034 0.828973 Ca\n0.750000 0.401966 0.171028 Ca\n0.250000 0.696763 0.303236 V\n0.750000 0.303237 0.696764 V\n0.750000 0.571073 0.818438 N\n0.250000 0.428927 0.181562 N\n0.750000 0.126775 0.873225 N\n0.250000 0.873225 0.126775 N\n0.750000 0.181562 0.428927 N\n0.250000 0.818438 0.571073 N\n",
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{
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"created_at": "2022-09-04T14:37:07.795038Z",
"updated_at": "2022-09-04T14:37:07.795060Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n5.883901 0.003293 -0.002351\n-0.003565 5.883957 -0.021315\n-2.937508 -2.922888 5.545204\nMg Ag O\n2 4 8\ndirect\n0.124995 0.375018 0.250007 Mg\n0.875005 0.624977 0.749992 Mg\n0.500000 -0.000002 0.500001 Ag\n-0.000001 -0.000004 0.500000 Ag\n0.500000 0.000000 -0.000001 Ag\n0.499999 0.500003 -0.000000 Ag\n0.252446 0.734842 0.969696 O\n0.765125 0.782732 0.530271 O\n0.765167 0.247547 0.530318 O\n0.282754 0.265136 0.030290 O\n0.234832 0.752448 0.469681 O\n0.234875 0.217263 0.469727 O\n0.717246 0.734870 0.969709 O\n0.747555 0.265163 0.030304 O\n",
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"formula_full": "Mg2 Ag4 O8",
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{
"id": "jvasp-54875",
"created_at": "2022-09-04T14:37:07.270473Z",
"updated_at": "2022-09-04T14:37:07.270482Z",
"structure_string": "Li4 Nd4 Si6\n1.0\n4.296326 -0.000000 -1.021516\n0.000000 6.823906 0.000000\n-0.002697 0.000000 9.534235\nLi Nd Si\n4 4 6\ndirect\n0.188553 0.061380 0.377106 Li\n0.188553 0.438620 0.377106 Li\n0.811448 0.938620 0.622894 Li\n0.811448 0.561381 0.622894 Li\n0.341650 0.250000 0.683303 Nd\n0.658350 0.750000 0.316697 Nd\n0.552071 0.250000 0.104140 Nd\n0.447930 0.750000 0.895860 Nd\n0.719945 0.250000 0.439888 Si\n0.280055 0.750000 0.560112 Si\n0.058499 0.926458 0.117000 Si\n0.941501 0.073542 0.883000 Si\n0.941501 0.426458 0.883000 Si\n0.058499 0.573543 0.117000 Si\n",
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}
]
}