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{
"id": "jvasp-4705",
"created_at": "2022-09-04T14:38:06.258049Z",
"updated_at": "2022-09-04T14:38:06.258075Z",
"structure_string": "Au2 Se2\n1.0\n2.072073 -3.588934 0.000000\n2.072073 3.588934 0.000000\n0.000000 0.000000 5.801239\nAu Se\n2 2\ndirect\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.666666 0.333333 0.750000 Se\n0.333333 0.666666 0.250000 Se\n",
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"volume": 86.28221331548038,
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{
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"structure_string": "Na4 Sn2 Te2 O12\n1.0\n0.000000 5.459253 0.001028\n5.544474 0.000000 0.000000\n0.000000 -5.459594 -7.785571\nNa Sn Te O\n4 2 2 12\ndirect\n0.240649 0.956288 0.250408 Na\n0.759351 0.456289 0.249592 Na\n0.240649 0.543711 0.750408 Na\n0.759351 0.043711 0.749592 Na\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 -0.000000 Sn\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.663225 0.029550 0.258786 O\n0.336775 0.529549 0.241213 O\n0.138952 0.789359 0.949387 O\n0.861049 0.289359 0.550613 O\n0.861048 0.210641 0.050613 O\n0.756751 0.694344 0.048126 O\n0.243249 0.305655 0.951873 O\n0.756751 0.805655 0.548126 O\n0.663225 0.470450 0.758786 O\n0.243249 0.194344 0.451874 O\n0.138951 0.710640 0.449387 O\n0.336775 0.970450 0.741213 O\n",
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{
"id": "jvasp-19794",
"created_at": "2022-09-04T14:38:06.253488Z",
"updated_at": "2022-09-04T14:38:06.253521Z",
"structure_string": "Zn2 Pd2\n1.0\n3.426949 0.000000 -0.000000\n0.000000 4.105210 0.000000\n0.000000 0.000000 4.105210\nZn Pd\n2 2\ndirect\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"density_atomic": 0.06925985751321882,
"volume": 57.75351182662434,
"volume_molar": 8.694994440106413,
"formula_full": "Zn2 Pd2",
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"spacegroup": 123
},
{
"id": "jvasp-39261",
"created_at": "2022-09-04T14:38:06.250814Z",
"updated_at": "2022-09-04T14:38:06.250839Z",
"structure_string": "K3 Si1\n1.0\n0.000000 4.183231 4.183231\n4.183231 -0.000000 4.183231\n4.183231 4.183231 0.000000\nK Si\n3 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Si\n",
"nsites": 4,
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"elements": [
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"density": 1.6488814024398828,
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"volume": 146.40824583303302,
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"formula_full": "K3 Si1",
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"formula_anonymous": "AB3",
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"spacegroup": 225
},
{
"id": "jvasp-49995",
"created_at": "2022-09-04T14:38:06.249044Z",
"updated_at": "2022-09-04T14:38:06.249070Z",
"structure_string": "Ce2 Se1 O2\n1.0\n-1.965268 1.965268 6.158975\n1.965268 -1.965268 6.158975\n1.965268 1.965268 -6.158975\nCe Se O\n2 1 2\ndirect\n0.351872 0.351872 0.000000 Ce\n0.648129 0.648129 0.000000 Ce\n0.000000 0.000000 0.000000 Se\n0.750001 0.250000 0.500001 O\n0.250000 0.750001 0.500001 O\n",
"nsites": 5,
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"elements": [
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"Se",
"O"
],
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"density": 6.826934436112118,
"density_atomic": 0.05254821962552045,
"volume": 95.15070226226487,
"volume_molar": 11.460218448724191,
"formula_full": "Ce2 Se1 O2",
"formula_reduced": "Ce2SeO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-11476",
"created_at": "2022-09-04T14:38:06.246881Z",
"updated_at": "2022-09-04T14:38:06.246909Z",
"structure_string": "Ti2 Ni2 O6\n1.0\n4.473728 -0.003391 3.074402\n1.615903 4.171617 3.074273\n-0.004736 -0.003408 5.428095\nTi Ni O\n2 2 6\ndirect\n0.143892 0.143905 0.143900 Ti\n0.856107 0.856096 0.856101 Ti\n0.650856 0.650858 0.650859 Ni\n0.349143 0.349143 0.349142 Ni\n0.945579 0.236105 0.561658 O\n0.561650 0.945582 0.236110 O\n0.236103 0.561654 0.945581 O\n0.054420 0.763896 0.438343 O\n0.438349 0.054419 0.763891 O\n0.763896 0.438347 0.054420 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 5.06098030609644,
"density_atomic": 0.09859669988416424,
"volume": 101.4232729061768,
"volume_molar": 6.1078522578089105,
"formula_full": "Ti2 Ni2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
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{
"id": "jvasp-37106",
"created_at": "2022-09-04T14:38:06.238204Z",
"updated_at": "2022-09-04T14:38:06.238221Z",
"structure_string": "Sc2 Mn1 C1\n1.0\n2.995688 2.995688 -0.000000\n2.995688 0.000000 -2.995688\n0.000000 2.995688 -2.995688\nSc Mn C\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
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"elements": [
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"Mn",
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],
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"density_atomic": 0.07439440187563523,
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"formula_full": "Sc2 Mn1 C1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-24307",
"created_at": "2022-09-04T14:38:06.237428Z",
"updated_at": "2022-09-04T14:38:06.237455Z",
"structure_string": "Sb4 Te4 Cl4 O12\n1.0\n5.456733 -0.000000 0.000000\n0.000000 7.135830 0.000000\n0.000000 0.000000 11.307374\nSb Te Cl O\n4 4 4 12\ndirect\n0.250000 0.920119 0.752803 Sb\n0.750000 0.079881 0.247197 Sb\n0.750000 0.420119 0.747197 Sb\n0.250000 0.579881 0.252803 Sb\n0.750000 0.826595 0.933329 Te\n0.750000 0.673405 0.433330 Te\n0.250000 0.173405 0.066670 Te\n0.250000 0.326595 0.566670 Te\n0.250000 0.600363 0.926080 Cl\n0.750000 0.399637 0.073920 Cl\n0.750000 0.100363 0.573919 Cl\n0.250000 0.899637 0.426080 Cl\n0.002342 0.499541 0.623365 O\n0.997657 0.999541 0.876635 O\n0.002342 0.000459 0.123365 O\n0.750000 0.797379 0.281809 O\n0.497658 0.499541 0.623365 O\n0.997657 0.500459 0.376635 O\n0.502342 0.500459 0.376635 O\n0.750000 0.702621 0.781808 O\n0.497658 0.000459 0.123365 O\n0.502342 0.999541 0.876635 O\n0.250000 0.202621 0.718191 O\n0.250000 0.297379 0.218191 O\n",
"nsites": 24,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Sb-Te",
"density": 5.02074385746874,
"density_atomic": 0.054509510929976364,
"volume": 440.29013635493294,
"volume_molar": 11.047871568204165,
"formula_full": "Sb4 Te4 Cl4 O12",
"formula_reduced": "SbTeClO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 62
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{
"id": "jvasp-30186",
"created_at": "2022-09-04T14:38:06.233376Z",
"updated_at": "2022-09-04T14:38:06.233401Z",
"structure_string": "Ti2 Sn2 O6\n1.0\n7.429546 0.938195 0.637830\n5.085551 5.496866 0.637828\n5.085550 2.614910 4.876948\nTi Sn O\n2 2 6\ndirect\n0.329960 0.329960 0.329960 Ti\n0.670040 0.670040 0.670040 Ti\n0.107001 0.107001 0.107001 Sn\n0.892999 0.892998 0.893000 Sn\n0.052785 0.694543 0.408531 O\n0.408531 0.052785 0.694543 O\n0.305457 0.591470 0.947215 O\n0.694543 0.408530 0.052786 O\n0.591470 0.947214 0.305458 O\n0.947215 0.305456 0.591470 O\n",
"nsites": 10,
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"density": 4.533063022899015,
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"volume": 157.20518356951416,
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"formula_full": "Ti2 Sn2 O6",
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"formula_anonymous": "ABC3",
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{
"id": "jvasp-55689",
"created_at": "2022-09-04T14:38:06.231927Z",
"updated_at": "2022-09-04T14:38:06.231938Z",
"structure_string": "Na6 Al2 H12\n1.0\n0.000000 5.339660 0.000135\n5.527076 0.000000 0.000000\n0.000000 -5.336457 -7.689258\nNa Al H\n6 2 12\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.242926 0.953134 0.752931 Na\n0.757074 0.453134 0.747070 Na\n0.757075 0.046867 0.247070 Na\n0.242926 0.546867 0.252931 Na\n0.000000 0.000000 0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.681862 0.452691 0.282980 H\n0.318138 0.952691 0.217020 H\n0.772309 0.669392 0.544851 H\n0.227691 0.169391 0.955150 H\n0.227691 0.330609 0.455149 H\n0.902537 0.268710 0.062998 H\n0.097464 0.731291 0.937003 H\n0.902536 0.231290 0.562998 H\n0.681862 0.047309 0.782981 H\n0.097464 0.768710 0.437003 H\n0.772309 0.830610 0.044851 H\n0.318138 0.547310 0.717020 H\n",
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],
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"volume": 226.92683376290753,
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"formula_full": "Na6 Al2 H12",
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{
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"created_at": "2022-09-04T14:38:06.231032Z",
"updated_at": "2022-09-04T14:38:06.231053Z",
"structure_string": "Ca2 Nd6\n1.0\n3.712159 -6.429648 -0.000000\n3.712159 6.429648 -0.000000\n0.000000 -0.000000 5.935485\nCa Nd\n2 6\ndirect\n0.333333 0.666667 0.250000 Ca\n0.666667 0.333333 0.750001 Ca\n0.164503 0.835497 0.750001 Nd\n0.670994 0.835497 0.750001 Nd\n0.164503 0.329007 0.750001 Nd\n0.835497 0.164503 0.250000 Nd\n0.329007 0.164503 0.250000 Nd\n0.835497 0.670994 0.250000 Nd\n",
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{
"id": "jvasp-44453",
"created_at": "2022-09-04T14:38:06.226515Z",
"updated_at": "2022-09-04T14:38:06.226537Z",
"structure_string": "Li4 Fe2 Si2 C2 O14\n1.0\n0.000000 5.127399 -0.022356\n6.155897 0.000000 0.000000\n0.000000 -0.376353 -8.444556\nLi Fe Si C O\n4 2 2 2 14\ndirect\n0.780593 0.476216 0.214714 Li\n0.780593 0.023784 0.214714 Li\n0.219407 0.523784 0.785287 Li\n0.219407 0.976216 0.785287 Li\n0.208070 0.250000 0.346003 Fe\n0.791930 0.750000 0.653998 Fe\n0.295087 0.750000 0.435559 Si\n0.704914 0.250000 0.564442 Si\n0.275231 0.250000 0.047070 C\n0.724769 0.750000 0.952931 C\n0.520990 0.750000 0.856985 O\n0.801934 0.042549 0.673501 O\n0.801934 0.457452 0.673501 O\n0.175785 0.750000 0.610960 O\n0.381718 0.250000 0.539047 O\n0.618282 0.750000 0.460954 O\n0.051051 0.250000 0.117981 O\n0.198067 0.542549 0.326500 O\n0.198067 0.957452 0.326500 O\n0.479010 0.250000 0.143016 O\n0.948950 0.750000 0.882020 O\n0.715735 0.750000 0.102496 O\n0.824216 0.250000 0.389041 O\n0.284266 0.250000 0.897505 O\n",
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],
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}