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{
"id": "jvasp-14520",
"created_at": "2022-09-04T14:38:06.074464Z",
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"structure_string": "Sn4 Pd4\n1.0\n3.954597 0.000000 0.000000\n-0.000000 6.237740 0.000000\n0.000000 0.000000 6.491712\nSn Pd\n4 4\ndirect\n0.750001 0.806798 0.591968 Sn\n0.250000 0.193202 0.408031 Sn\n0.750001 0.306798 0.908031 Sn\n0.250000 0.693202 0.091969 Sn\n0.750001 0.990385 0.190484 Pd\n0.250000 0.009615 0.809516 Pd\n0.750001 0.490385 0.309516 Pd\n0.250000 0.509615 0.690484 Pd\n",
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{
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"structure_string": "Sn4 Pb8 O16\n1.0\n6.442159 0.000000 0.000000\n0.000000 8.806419 0.000000\n0.000000 -0.000000 8.851024\nSn Pb O\n4 8 16\ndirect\n0.750053 0.000000 0.500000 Sn\n0.249947 0.500000 0.000000 Sn\n0.249947 0.000000 0.500000 Sn\n0.750053 0.500000 0.000000 Sn\n0.500000 0.359550 0.339548 Pb\n0.500000 0.859550 0.160452 Pb\n0.500000 0.140450 0.839548 Pb\n0.000000 0.840814 0.857896 Pb\n0.000000 0.159187 0.142103 Pb\n0.000000 0.340814 0.642103 Pb\n0.000000 0.659187 0.357897 Pb\n0.500000 0.640450 0.660452 Pb\n0.249978 0.666262 0.833891 O\n0.249978 0.333738 0.166108 O\n0.500000 0.096119 0.375031 O\n0.249978 0.166262 0.666108 O\n0.249978 0.833738 0.333892 O\n0.750022 0.666262 0.833891 O\n0.750022 0.333738 0.166108 O\n0.000000 0.374188 0.904486 O\n0.000000 0.625812 0.095514 O\n0.000000 0.874188 0.595513 O\n0.000000 0.125812 0.404486 O\n0.500000 0.403881 0.875031 O\n0.500000 0.596119 0.124969 O\n0.500000 0.903881 0.624968 O\n0.750022 0.833738 0.333892 O\n0.750022 0.166262 0.666108 O\n",
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{
"id": "jvasp-87936",
"created_at": "2022-09-04T14:36:12.713133Z",
"updated_at": "2022-09-04T14:36:12.713143Z",
"structure_string": "Sn4 P8 Pb4 O32\n1.0\n4.867701 -0.008464 0.000000\n-0.476812 8.919958 0.000000\n0.000000 0.000000 14.783081\nSn P Pb O\n4 8 4 32\ndirect\n0.763731 0.951145 0.641842 Sn\n0.736269 0.548856 0.141842 Sn\n0.236269 0.048855 0.358158 Sn\n0.263731 0.451145 0.858158 Sn\n0.242024 0.795380 0.523694 P\n0.742024 0.295380 0.976306 P\n0.757976 0.204621 0.476306 P\n0.714724 0.888003 0.235510 P\n0.785277 0.611998 0.735510 P\n0.285277 0.111998 0.764490 P\n0.214723 0.388002 0.264490 P\n0.257976 0.704621 0.023694 P\n0.780534 0.904952 0.902031 Pb\n0.280534 0.404952 0.597968 Pb\n0.219467 0.095048 0.097968 Pb\n0.719467 0.595048 0.402032 Pb\n0.361952 0.285044 0.765981 O\n0.138048 0.214956 0.265981 O\n0.638048 0.714956 0.234019 O\n0.861953 0.785044 0.734019 O\n0.395131 0.413547 0.178331 O\n0.104870 0.086453 0.678331 O\n0.604870 0.586454 0.821669 O\n0.895131 0.913547 0.321669 O\n0.900658 0.337378 0.889444 O\n0.064469 0.533858 0.746134 O\n0.599342 0.162623 0.389444 O\n0.099342 0.662623 0.110556 O\n0.400659 0.837378 0.610556 O\n0.438408 0.338945 0.963541 O\n0.061592 0.161056 0.463541 O\n0.561592 0.661056 0.036459 O\n0.938409 0.838945 0.536459 O\n0.862880 0.376225 0.061864 O\n0.637120 0.123775 0.561864 O\n0.564468 0.033858 0.753865 O\n0.137121 0.623775 0.938136 O\n0.751215 0.373525 0.496276 O\n0.748785 0.126476 0.996275 O\n0.248786 0.626476 0.503724 O\n0.251215 0.873525 0.003724 O\n0.845322 0.944254 0.148404 O\n0.654679 0.555747 0.648404 O\n0.154679 0.055746 0.851596 O\n0.345322 0.444254 0.351596 O\n0.435532 0.966143 0.246135 O\n0.362880 0.876225 0.438136 O\n0.935532 0.466143 0.253865 O\n",
"nsites": 48,
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"formula_full": "Sn4 P8 Pb4 O32",
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{
"id": "jvasp-29622",
"created_at": "2022-09-04T14:38:04.011461Z",
"updated_at": "2022-09-04T14:38:04.011488Z",
"structure_string": "Sn4 P4 Se12\n1.0\n6.961438 0.000000 -0.158297\n0.000000 7.762886 0.000000\n-0.038797 0.000000 9.774765\nSn P Se\n4 4 12\ndirect\n0.981680 0.872208 0.779479 Sn\n0.531592 0.361802 0.783972 Sn\n0.481680 0.127793 0.279479 Sn\n0.031592 0.638199 0.283972 Sn\n0.561029 0.640961 0.434830 P\n0.061029 0.359040 0.934829 P\n0.939445 0.144634 0.064745 P\n0.439445 0.855366 0.564744 P\n0.829424 0.547249 0.537384 Se\n0.174607 0.950400 0.453935 Se\n0.892653 0.255111 0.270340 Se\n0.674606 0.049600 0.953934 Se\n0.832105 0.557548 0.943464 Se\n0.392652 0.744889 0.770340 Se\n0.110660 0.241215 0.731585 Se\n0.329424 0.452751 0.037384 Se\n0.332105 0.442452 0.443465 Se\n0.158105 0.938447 0.055063 Se\n0.658104 0.061553 0.555063 Se\n0.610660 0.758786 0.231585 Se\n",
"nsites": 20,
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"elements": [
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"density": 4.861171390349313,
"density_atomic": 0.03786523888041679,
"volume": 528.1889297770582,
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"formula_full": "Sn4 P4 Se12",
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"spacegroup": 7
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{
"id": "jvasp-29640",
"created_at": "2022-09-04T14:37:08.588021Z",
"updated_at": "2022-09-04T14:37:08.588038Z",
"structure_string": "Sn4 P4 Se12\n1.0\n6.951831 0.000000 -0.132699\n0.000000 7.664654 0.000000\n-0.003899 0.000000 9.821702\nSn P Se\n4 4 12\ndirect\n0.461833 0.880219 0.720507 Sn\n0.538166 0.119780 0.279493 Sn\n0.961833 0.619780 0.220507 Sn\n0.038166 0.380220 0.779493 Sn\n0.942373 0.891796 0.566445 P\n0.442373 0.608203 0.066445 P\n0.057626 0.108203 0.433555 P\n0.557626 0.391796 0.933554 P\n0.384951 0.494227 0.268869 Se\n0.884950 0.005773 0.768868 Se\n0.615049 0.505772 0.731131 Se\n0.336112 0.185877 0.940548 Se\n0.663888 0.814123 0.059452 Se\n0.836112 0.314123 0.440548 Se\n0.826828 0.297076 0.039634 Se\n0.673171 0.797076 0.460365 Se\n0.173171 0.702923 0.960365 Se\n0.326828 0.202923 0.539634 Se\n0.115049 0.994227 0.231131 Se\n0.163888 0.685877 0.559452 Se\n",
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"spacegroup": 14
},
{
"id": "jvasp-49176",
"created_at": "2022-09-04T14:37:09.720358Z",
"updated_at": "2022-09-04T14:37:09.720368Z",
"structure_string": "Sn4 P4 S12\n1.0\n0.000000 6.625905 -0.061615\n7.508434 0.000000 0.000000\n0.000000 -6.472264 -9.366669\nSn P S\n4 4 12\ndirect\n0.753386 0.132137 0.466089 Sn\n0.753387 0.867863 0.966089 Sn\n0.200429 0.379274 0.971368 Sn\n0.200429 0.620725 0.471368 Sn\n0.870082 0.643459 0.683205 P\n0.870082 0.356541 0.183205 P\n0.129583 0.863448 0.816708 P\n0.129583 0.136551 0.316708 P\n0.900958 0.054463 0.808414 S\n0.900958 0.945537 0.308414 S\n0.293975 0.948660 0.719989 S\n0.293974 0.051340 0.219988 S\n0.365432 0.750884 0.010659 S\n0.717788 0.561173 0.789247 S\n0.092327 0.446192 0.694857 S\n0.092327 0.553808 0.194857 S\n0.630943 0.255771 0.986167 S\n0.717788 0.438826 0.289247 S\n0.365432 0.249115 0.510659 S\n0.630942 0.744228 0.486167 S\n",
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},
{
"id": "jvasp-19106",
"created_at": "2022-09-04T14:37:00.283514Z",
"updated_at": "2022-09-04T14:37:00.283539Z",
"structure_string": "Sn4 P4 S12\n1.0\n0.000000 6.622364 -0.005029\n7.462293 0.000000 0.000000\n0.000000 -6.373421 -9.360468\nSn P S\n4 4 12\ndirect\n0.266433 0.626128 0.229431 Sn\n0.733567 0.126129 0.270569 Sn\n0.733567 0.373871 0.770569 Sn\n0.266433 0.873871 0.729431 Sn\n0.628967 0.610094 0.068369 P\n0.371033 0.110094 0.431632 P\n0.371033 0.389905 0.931632 P\n0.628967 0.889905 0.568369 P\n0.592683 0.305684 0.439365 S\n0.407317 0.805684 0.060635 S\n0.789296 0.806723 0.466418 S\n0.210704 0.306723 0.033582 S\n0.210704 0.193276 0.533582 S\n0.127921 0.001863 0.235868 S\n0.872079 -0.001863 0.764132 S\n0.127921 0.498136 0.735868 S\n0.592683 0.194316 0.939365 S\n0.872079 0.501863 0.264132 S\n0.789296 0.693276 0.966418 S\n0.407317 0.694315 0.560635 S\n",
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{
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"created_at": "2022-09-04T14:38:26.713637Z",
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"structure_string": "Sn4 P4 O16 F4\n1.0\n6.450310 0.000000 0.000000\n0.000000 7.196389 0.000000\n0.000000 0.000000 7.809678\nSn P O F\n4 4 16 4\ndirect\n0.750000 0.252137 0.876256 Sn\n0.750000 0.247863 0.376256 Sn\n0.250000 0.747863 0.123744 Sn\n0.250000 0.752137 0.623744 Sn\n0.750000 0.865364 0.125208 P\n0.750000 0.634636 0.625208 P\n0.250000 0.134636 0.874793 P\n0.250000 0.365364 0.374792 P\n0.250000 0.484355 0.211010 O\n0.250000 0.015646 0.711010 O\n0.750000 0.515646 0.788990 O\n0.750000 0.984355 0.288990 O\n0.938833 0.765825 0.624881 O\n0.561167 0.734175 0.124881 O\n0.438833 0.234175 0.375119 O\n0.061167 0.265825 0.875120 O\n0.561167 0.765825 0.624881 O\n0.438833 0.265825 0.875120 O\n0.938833 0.734175 0.124881 O\n0.250000 0.485278 0.539381 O\n0.250000 0.014722 0.039380 O\n0.750000 0.514722 0.460620 O\n0.750000 0.985278 0.960620 O\n0.061167 0.234175 0.375119 O\n0.250000 0.649623 0.873657 F\n0.750000 0.350377 0.126343 F\n0.750000 0.149623 0.626343 F\n0.250000 0.850377 0.373657 F\n",
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{
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"created_at": "2022-09-04T14:38:35.860496Z",
"updated_at": "2022-09-04T14:38:35.860532Z",
"structure_string": "Sn4 P4 O16\n1.0\n5.504213 0.000000 0.146749\n0.000000 7.376189 0.000000\n-0.191924 0.000000 7.220381\nSn P O\n4 4 16\ndirect\n0.249962 0.749887 0.249827 Sn\n0.749962 0.750113 0.749827 Sn\n0.250038 0.249887 0.250173 Sn\n0.750038 0.250113 0.750173 Sn\n0.249997 0.500410 0.662266 P\n0.750003 0.499590 0.337734 P\n0.250003 0.000410 0.837733 P\n0.749997 0.999590 0.162267 P\n0.749929 0.176665 0.050263 O\n0.009583 0.500500 0.783030 O\n0.750054 0.822612 0.050040 O\n0.749945 0.322612 0.449960 O\n0.250071 0.823335 0.949738 O\n0.249946 0.177388 0.949960 O\n0.509582 0.999501 0.283030 O\n0.990417 0.499501 0.216970 O\n0.249930 0.323335 0.550262 O\n0.509611 0.499567 0.216974 O\n0.750070 0.676665 0.449738 O\n0.009611 0.000433 0.716974 O\n0.490389 0.500433 0.783026 O\n0.250055 0.677388 0.550040 O\n0.990389 0.999567 0.283026 O\n0.490418 0.000500 0.716970 O\n",
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{
"id": "jvasp-12114",
"created_at": "2022-09-04T14:38:17.091990Z",
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"structure_string": "Sn4 P4 O12 F4\n1.0\n4.690486 0.054851 0.000000\n-0.944712 6.079343 0.000000\n0.000000 0.000000 12.554218\nSn P O F\n4 4 12 4\ndirect\n0.963468 0.731334 0.374299 Sn\n0.036533 0.268665 0.625701 Sn\n0.963468 0.231334 0.125701 Sn\n0.036533 0.768665 0.874299 Sn\n0.603647 0.163821 0.851854 P\n0.396354 0.336179 0.351853 P\n0.396354 0.836179 0.148147 P\n0.603647 0.663820 0.648147 P\n0.237562 0.477533 0.425149 O\n0.794823 0.802277 0.727658 O\n0.762439 0.522467 0.574851 O\n0.794823 0.302278 0.772343 O\n0.323680 0.046368 0.803914 O\n0.676321 0.453632 0.303914 O\n0.205178 0.197722 0.272343 O\n0.205178 0.697722 0.227658 O\n0.762439 0.022467 0.925149 O\n0.237562 0.977532 0.074851 O\n0.323680 0.546368 0.696087 O\n0.676321 0.953632 0.196086 O\n0.496278 0.156421 0.429724 F\n0.503723 0.843578 0.570277 F\n0.503723 0.343579 0.929724 F\n0.496278 0.656421 0.070276 F\n",
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{
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"structure_string": "Sn4 P3\n1.0\n3.993402 0.010877 11.631144\n1.950079 3.484906 11.631144\n0.018492 0.010877 12.297578\nSn P\n4 3\ndirect\n0.709967 0.709971 0.709968 Sn\n0.290030 0.290032 0.290031 Sn\n0.866893 0.866897 0.866894 Sn\n0.133105 0.133106 0.133105 Sn\n0.000000 0.000000 0.000000 P\n0.570947 0.570950 0.570948 P\n0.429051 0.429053 0.429051 P\n",
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{
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"created_at": "2022-09-04T14:38:29.499278Z",
"updated_at": "2022-09-04T14:38:29.499298Z",
"structure_string": "Sn4 P2 Cl2 O8\n1.0\n4.773511 0.000000 0.000000\n-2.386756 4.468739 0.000000\n0.000000 0.000000 13.403598\nSn P Cl O\n4 2 2 8\ndirect\n0.224491 0.393170 0.109838 Sn\n0.831320 0.606830 0.609838 Sn\n0.831320 0.606830 0.890162 Sn\n0.224491 0.393170 0.390162 Sn\n0.919650 0.730165 0.250000 P\n0.189485 0.269835 0.750000 P\n0.453249 0.000000 0.000000 Cl\n0.453249 0.000000 0.500000 Cl\n0.726888 0.600652 0.153820 O\n0.549858 0.350008 0.750000 O\n0.073047 0.079308 0.250000 O\n0.126236 0.399348 0.846180 O\n0.726888 0.600652 0.346180 O\n0.126236 0.399348 0.653821 O\n0.199850 0.649992 0.250000 O\n0.993738 0.920692 0.750000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sn",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-O-P-Sn",
"density": 4.2726654145040115,
"density_atomic": 0.055959737788056886,
"volume": 285.91985295926054,
"volume_molar": 10.76156000374481,
"formula_full": "Sn4 P2 Cl2 O8",
"formula_reduced": "Sn2PClO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.7454208709375,
"spacegroup": 40
}
]
}