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{
"id": "jvasp-116743",
"created_at": "2022-09-04T14:38:44.812157Z",
"updated_at": "2022-09-04T14:38:44.812184Z",
"structure_string": "Sr6 Al2 N6\n1.0\n7.590205 0.000029 0.000000\n-3.795124 6.573255 0.000000\n-0.000000 -0.000000 5.381290\nSr Al N\n6 2 6\ndirect\n0.924647 0.641604 0.250000 Sr\n0.716956 0.075356 0.250000 Sr\n0.358396 0.283042 0.250000 Sr\n0.075354 0.358397 0.750000 Sr\n0.283044 0.924645 0.750000 Sr\n0.641604 0.716959 0.750000 Sr\n0.666667 0.333334 0.750000 Al\n0.333334 0.666667 0.250000 Al\n0.895863 0.591045 0.750000 N\n0.695181 0.104138 0.750000 N\n0.408958 0.304819 0.750000 N\n0.104138 0.408956 0.250000 N\n0.304820 0.895863 0.250000 N\n0.591042 0.695182 0.250000 N\n",
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"structure_string": "Sr1 S1\n1.0\n3.644661 0.000000 0.000000\n-0.000000 3.644661 -0.000000\n0.000000 0.000000 3.644661\nSr S\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "Rb2 Nb1 F6\n1.0\n3.072554 -5.321820 -0.000000\n3.072554 5.321820 0.000000\n0.000000 0.000000 4.673488\nRb Nb F\n2 1 6\ndirect\n0.333332 0.666666 0.706228 Rb\n0.666666 0.333332 0.293773 Rb\n0.000000 0.000000 0.000000 Nb\n0.838659 0.677320 0.772743 F\n0.322679 0.161339 0.772743 F\n0.838660 0.161339 0.772743 F\n0.161339 0.322679 0.227258 F\n0.677320 0.838659 0.227258 F\n0.161339 0.838660 0.227258 F\n",
"nsites": 9,
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"formula_full": "Rb2 Nb1 F6",
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{
"id": "jvasp-67204",
"created_at": "2022-09-04T14:35:57.183499Z",
"updated_at": "2022-09-04T14:35:57.183524Z",
"structure_string": "Y1 Ti1 Be1\n1.0\n1.626953 -2.817964 0.000000\n1.626953 2.817964 -0.000000\n0.000000 0.000000 6.431051\nY Ti Be\n1 1 1\ndirect\n0.666666 0.333332 0.307712 Y\n0.333332 0.666666 0.716929 Ti\n0.000000 0.000000 0.975359 Be\n",
"nsites": 3,
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},
{
"id": "jvasp-119747",
"created_at": "2022-09-04T14:38:37.024117Z",
"updated_at": "2022-09-04T14:38:37.024151Z",
"structure_string": "Li4 V4 Ni4 O16\n1.0\n4.839407 0.000004 -0.000124\n-0.000005 5.940874 -0.000000\n0.000262 -0.000000 10.161987\nLi V Ni O\n4 4 4 16\ndirect\n1.000000 -0.000001 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n1.000001 0.500000 0.000001 Li\n0.500001 0.500000 0.500001 Li\n0.428804 0.249999 0.094690 V\n0.071198 0.250000 0.594691 V\n0.928803 0.749999 0.405311 V\n0.571197 0.749999 0.905310 V\n0.003664 0.750000 0.734040 Ni\n0.996339 0.249999 0.265961 Ni\n0.496337 0.749999 0.234040 Ni\n0.503664 0.250000 0.765961 Ni\n0.772248 0.515047 0.331304 O\n0.727754 0.515047 0.831304 O\n0.227753 0.484951 0.668697 O\n0.272247 0.484950 0.168697 O\n0.227753 0.015048 0.668697 O\n0.272247 0.015048 0.168697 O\n0.213829 0.749999 0.905321 O\n0.293950 0.250000 0.937174 O\n0.713830 0.249999 0.594681 O\n0.786170 0.249999 0.094680 O\n0.706051 0.749999 0.062828 O\n0.793951 0.749999 0.562828 O\n0.772248 0.984951 0.331304 O\n0.206051 0.250000 0.437173 O\n0.286172 0.749999 0.405320 O\n0.727754 0.984951 0.831304 O\n",
"nsites": 28,
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{
"id": "jvasp-123700",
"created_at": "2022-09-04T14:38:55.125410Z",
"updated_at": "2022-09-04T14:38:55.125438Z",
"structure_string": "Rb1 Se2\n1.0\n2.761878 -4.142534 -0.293650\n2.206603 3.821945 -0.000000\n-0.509859 0.294367 5.036924\nRb Se\n1 2\ndirect\n-0.000000 0.333296 0.166667 Rb\n0.727590 0.697148 0.619526 Se\n0.272408 -0.030443 0.713806 Se\n",
"nsites": 3,
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"volume": 98.44768615375412,
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"spacegroup": 12
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{
"id": "jvasp-107486",
"created_at": "2022-09-04T14:37:02.757360Z",
"updated_at": "2022-09-04T14:37:02.757388Z",
"structure_string": "K2 Pd1 Br6\n1.0\n6.271853 -0.000000 3.621056\n2.090618 5.913160 3.621056\n-0.000000 -0.000000 7.242113\nK Pd Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.000000 0.000000 0.000000 Pd\n0.755239 0.244761 0.244762 Br\n0.244761 0.755239 0.755239 Br\n0.244761 0.755239 0.244762 Br\n0.755239 0.244761 0.755239 Br\n0.244761 0.244761 0.755239 Br\n0.755239 0.755239 0.244762 Br\n",
"nsites": 9,
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"elements": [
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"density": 4.10547046995046,
"density_atomic": 0.03350901881322935,
"volume": 268.58440857858847,
"volume_molar": 17.971701271129014,
"formula_full": "K2 Pd1 Br6",
"formula_reduced": "K2PdBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-41913",
"created_at": "2022-09-04T14:37:30.519498Z",
"updated_at": "2022-09-04T14:37:30.519523Z",
"structure_string": "Sc2 Br4\n1.0\n6.679995 -0.000000 0.000000\n-0.000000 6.679995 0.000000\n0.000000 0.000000 3.712079\nSc Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.290268 0.290268 0.000000 Br\n0.709733 0.709733 0.000000 Br\n0.209733 0.790268 0.500000 Br\n0.790268 0.209733 0.500000 Br\n",
"nsites": 6,
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"density": 4.105471354163896,
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"volume": 165.6416260028156,
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"formula_full": "Sc2 Br4",
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"spacegroup": 136
},
{
"id": "jvasp-90576",
"created_at": "2022-09-04T14:35:53.707206Z",
"updated_at": "2022-09-04T14:35:53.707237Z",
"structure_string": "Mg4 Zn4\n1.0\n10.243286 0.000000 0.759635\n0.000000 3.075100 0.000000\n-1.941929 0.000000 4.463667\nMg Zn\n4 4\ndirect\n0.608973 0.500000 0.820704 Mg\n0.891027 0.000000 0.179295 Mg\n0.108973 0.000000 0.820704 Mg\n0.391027 0.500000 0.179296 Mg\n0.856400 0.500000 0.663085 Zn\n0.643600 0.000000 0.336914 Zn\n0.356400 0.000000 0.663086 Zn\n0.143600 0.500000 0.336914 Zn\n",
"nsites": 8,
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{
"id": "jvasp-87071",
"created_at": "2022-09-04T14:35:48.057870Z",
"updated_at": "2022-09-04T14:35:48.057889Z",
"structure_string": "Li6 Ge6\n1.0\n3.997689 -0.000000 -0.685602\n-0.117580 3.995959 -0.685602\n0.014651 0.015089 12.083331\nLi Ge\n6 6\ndirect\n0.375000 0.125000 0.250000 Li\n0.625000 0.875000 0.750000 Li\n0.462142 0.712143 0.424285 Li\n0.212142 0.962143 0.924285 Li\n0.537858 0.287858 0.575716 Li\n0.787858 0.037858 0.075716 Li\n0.125000 0.375000 0.750000 Ge\n0.875000 0.625000 0.250000 Ge\n0.298336 0.548336 0.096672 Ge\n0.048336 0.798336 0.596672 Ge\n0.701664 0.451665 0.903328 Ge\n0.951664 0.201664 0.403328 Ge\n",
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{
"id": "jvasp-8567",
"created_at": "2022-09-04T14:37:06.301506Z",
"updated_at": "2022-09-04T14:37:06.301527Z",
"structure_string": "Li2 Fe1 Br4\n1.0\n3.777528 0.000000 0.000000\n0.000000 6.269085 -2.215650\n0.000000 -0.000361 6.649100\nLi Fe Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.239460 0.239460 Br\n0.500000 0.760541 0.760540 Br\n0.000000 0.242658 0.757342 Br\n0.000000 0.757343 0.242658 Br\n",
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{
"id": "jvasp-78561",
"created_at": "2022-09-04T14:36:34.779403Z",
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"structure_string": "Mg1 Ga1\n1.0\n3.083995 0.000000 0.000000\n0.000000 3.083995 0.000000\n0.000000 0.000000 3.997886\nMg Ga\n1 1\ndirect\n0.500001 0.500001 0.500001 Mg\n0.000000 0.000000 0.000000 Ga\n",
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}