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{
"id": "jvasp-103805",
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"structure_string": "H10 C12 S4 N2\n1.0\n5.205299 0.038452 -0.466141\n-2.632139 6.402841 -2.490116\n-0.040112 0.035340 9.070974\nH C S N\n10 12 4 2\ndirect\n0.891709 0.863493 0.913295 H\n0.391708 0.363493 0.413295 H\n0.955327 0.506465 0.297093 H\n0.455328 0.006466 0.797093 H\n0.775503 0.663834 0.108301 H\n0.275504 0.163835 0.608301 H\n0.563807 0.655044 0.820975 H\n0.063806 0.155043 0.320975 H\n0.378240 0.185979 0.087226 H\n0.878241 0.685979 0.587226 H\n0.418939 0.064168 0.293863 C\n0.918939 0.564168 0.793862 C\n0.277192 0.219911 0.306166 C\n0.777192 0.719911 0.806166 C\n0.639548 0.860320 0.605054 C\n0.139547 0.360320 0.105055 C\n0.391958 0.062900 0.574770 C\n0.961966 0.508052 0.923900 C\n0.891957 0.562899 0.074770 C\n0.486424 0.979942 0.675833 C\n0.986423 0.479941 0.175833 C\n0.461966 0.008052 0.423901 C\n0.029830 0.465491 0.626358 S\n0.529829 0.965490 0.126358 S\n0.152874 0.347368 0.910178 S\n0.652874 0.847368 0.410178 S\n0.273895 0.262069 0.161041 N\n0.773896 0.762069 0.661041 N\n",
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"formula_full": "Ba2 Dy1 Mo1 O6",
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{
"id": "jvasp-100804",
"created_at": "2022-09-04T14:36:41.398638Z",
"updated_at": "2022-09-04T14:36:41.398656Z",
"structure_string": "Sr1 La1 Fe2 O6\n1.0\n4.716652 0.011108 2.680308\n1.563833 4.450278 2.679661\n0.014482 0.011094 5.425692\nSr La Fe O\n1 1 2 6\ndirect\n0.249999 0.250000 0.250001 Sr\n0.749998 0.750001 0.750000 La\n0.500106 0.500110 0.500109 Fe\n-0.000111 -0.000107 -0.000108 Fe\n0.727064 0.772935 0.250001 O\n0.773028 0.249874 0.726981 O\n0.250125 0.726970 0.773020 O\n0.218565 0.750100 0.281426 O\n0.749900 0.281435 0.218574 O\n0.281317 0.218682 0.750000 O\n",
"nsites": 10,
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"spacegroup": 155
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{
"id": "jvasp-101518",
"created_at": "2022-09-04T14:36:41.637211Z",
"updated_at": "2022-09-04T14:36:41.637235Z",
"structure_string": "Na2 Li1 Ce1 Cl6\n1.0\n6.346329 -0.000000 3.664055\n2.115443 5.983376 3.664055\n-0.000000 -0.000000 7.328109\nNa Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Li\n0.000000 0.000000 0.000000 Ce\n0.738772 0.261228 0.261227 Cl\n0.261228 0.261228 0.738772 Cl\n0.261227 0.738773 0.738772 Cl\n0.261227 0.738773 0.261227 Cl\n0.738772 0.261228 0.738772 Cl\n0.738772 0.738773 0.261227 Cl\n",
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],
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"formula_full": "Na2 Li1 Ce1 Cl6",
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{
"id": "jvasp-102372",
"created_at": "2022-09-04T14:36:41.167383Z",
"updated_at": "2022-09-04T14:36:41.167404Z",
"structure_string": "K2 Li1 Ta1 Br6\n1.0\n6.469249 -0.000000 3.735023\n2.156416 6.099266 3.735023\n-0.000000 -0.000000 7.470045\nK Li Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ta\n0.748174 0.748174 0.251826 Br\n0.748174 0.251827 0.251826 Br\n0.251827 0.251827 0.748174 Br\n0.748174 0.251827 0.748174 Br\n0.251827 0.748174 0.251826 Br\n0.251827 0.748174 0.748173 Br\n",
"nsites": 10,
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"volume": 294.75057401528915,
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"formula_full": "K2 Li1 Ta1 Br6",
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{
"id": "jvasp-100623",
"created_at": "2022-09-04T14:36:41.100993Z",
"updated_at": "2022-09-04T14:36:41.101012Z",
"structure_string": "Ba2 Lu1 Mo1 O6\n1.0\n5.110947 0.000000 2.950806\n1.703649 4.818647 2.950806\n0.000000 0.000000 5.901613\nBa Lu Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Mo\n0.762412 0.237589 0.237589 O\n0.237589 0.762412 0.762411 O\n0.237589 0.762412 0.237589 O\n0.762412 0.237589 0.762411 O\n0.237589 0.237589 0.762411 O\n0.762412 0.762412 0.237589 O\n",
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"volume": 145.34403635051163,
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"formula_full": "Ba2 Lu1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-103065",
"created_at": "2022-09-04T14:36:41.180931Z",
"updated_at": "2022-09-04T14:36:41.180950Z",
"structure_string": "Na1 Bi3 I2 O4\n1.0\n7.253101 0.030085 0.000000\n-5.022961 5.232422 0.000000\n0.000000 0.000000 5.703589\nNa Bi I O\n1 3 2 4\ndirect\n0.335929 0.664070 0.500000 Na\n0.834344 0.165655 0.000000 Bi\n0.168050 0.831949 0.000000 Bi\n0.666835 0.333164 0.500000 Bi\n0.495736 0.504263 0.000000 I\n0.004845 0.995154 0.500000 I\n0.506993 0.009863 0.757536 O\n0.990135 0.493006 0.242465 O\n0.990135 0.493006 0.757536 O\n0.506993 0.009863 0.242465 O\n",
"nsites": 10,
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],
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"density_atomic": 0.046015000771333636,
"volume": 217.32043534441897,
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"formula_full": "Na1 Bi3 I2 O4",
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"spacegroup": 38
},
{
"id": "jvasp-103111",
"created_at": "2022-09-04T14:36:41.070242Z",
"updated_at": "2022-09-04T14:36:41.070277Z",
"structure_string": "Ce1 Mn1 Cr1 Si2\n1.0\n3.761351 -0.000000 1.368039\n-0.497568 3.728296 1.368039\n-0.009936 -0.011350 5.882159\nCe Mn Cr Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.249999 0.750001 0.500000 Mn\n0.749999 0.250000 0.500000 Cr\n0.377534 0.377535 0.244931 Si\n0.622464 0.622466 0.755070 Si\n",
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"volume": 82.60485170893435,
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{
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"created_at": "2022-09-04T14:36:40.996260Z",
"updated_at": "2022-09-04T14:36:40.996281Z",
"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.295310 0.016008 -1.476750\n-1.207717 6.380232 -1.076440\n-0.063072 0.047662 6.703247\nBa Ga Si Se\n1 2 1 6\ndirect\n0.994087 0.979870 0.964795 Ba\n0.529897 0.376300 0.798071 Ga\n0.794504 0.516848 0.388631 Ga\n0.375865 0.808146 0.529281 Si\n0.696980 0.864996 0.438729 Se\n0.432683 0.725784 0.857537 Se\n0.883104 0.432290 0.734533 Se\n0.121886 0.580135 0.258881 Se\n0.235210 0.113075 0.546445 Se\n0.568095 0.234964 0.115409 Se\n",
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{
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"updated_at": "2022-09-04T14:36:41.339792Z",
"structure_string": "Nd2 Mn2 P2 O2\n1.0\n3.941763 -0.000000 0.000000\n0.000000 3.941763 0.000000\n0.000000 -0.000000 8.352955\nNd Mn P O\n2 2 2 2\ndirect\n0.500000 0.000000 0.852934 Nd\n0.000000 0.500000 0.147066 Nd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.364056 P\n0.000000 0.500000 0.635943 P\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:36:41.185757Z",
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"structure_string": "Na4 Al4 Si4 O16\n1.0\n7.390373 0.000000 0.000000\n0.000000 7.390373 -0.000000\n-0.000000 -0.000000 7.390373\nNa Al Si O\n4 4 4 16\ndirect\n0.230396 0.269604 0.730396 Na\n0.269604 0.730396 0.230396 Na\n0.730396 0.230396 0.269604 Na\n0.769604 0.769604 0.769604 Na\n0.714680 0.785319 0.214681 Al\n0.785319 0.214681 0.714680 Al\n0.214681 0.714680 0.785319 Al\n0.285319 0.285319 0.285319 Al\n0.022975 0.022975 0.022975 Si\n0.477025 0.977025 0.522975 Si\n0.522975 0.477025 0.977025 Si\n0.977025 0.522975 0.477025 Si\n0.350642 0.850642 0.649358 O\n0.149358 0.149358 0.149358 O\n0.628291 0.666430 0.025848 O\n0.025848 0.628291 0.666430 O\n0.666430 0.025848 0.628291 O\n0.833570 0.974152 0.128291 O\n0.525848 0.871709 0.333570 O\n0.371709 0.166430 0.474152 O\n0.474152 0.371709 0.166430 O\n0.974152 0.128291 0.833570 O\n0.166430 0.474152 0.371709 O\n0.128291 0.833570 0.974152 O\n0.649358 0.350642 0.850642 O\n0.871709 0.333570 0.525848 O\n0.333570 0.525848 0.871709 O\n0.850642 0.649358 0.350642 O\n",
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{
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"created_at": "2022-09-04T14:36:40.889347Z",
"updated_at": "2022-09-04T14:36:40.889378Z",
"structure_string": "Zn1 H8 C6 O4\n1.0\n4.022180 -0.029251 0.630223\n1.945798 4.049325 0.650372\n-0.230859 -0.229248 9.914951\nZn H C O\n1 8 6 4\ndirect\n0.243229 0.085911 0.213176 Zn\n0.588322 0.225457 0.362519 H\n0.080216 0.240197 0.543389 H\n0.457847 0.748575 0.641383 H\n0.885724 0.300946 0.791176 H\n0.372108 0.777598 0.908183 H\n0.639241 -0.005479 0.890385 H\n0.736422 0.959713 0.627903 H\n0.173168 0.500147 0.778822 H\n0.806469 0.590001 0.036610 C\n0.658854 0.743888 0.901070 C\n0.884202 0.545587 0.779454 C\n0.101769 0.618190 0.409462 C\n0.985620 0.504827 0.528047 C\n0.744753 0.712283 0.641544 C\n0.027092 0.284396 0.041772 O\n0.001641 0.929690 0.365347 O\n0.364220 0.390345 0.316606 O\n0.724425 0.756354 0.141415 O\n",
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]
}