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{
"id": "mp-1215071",
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"structure_string": "Ba3 Rh1 F12\n1.0\n-0.074598 -0.129207 -6.674898\n-3.777522 -6.542860 -2.805315\n-4.599108 7.017203 1.402658\nBa Rh F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Rh\n0.891421 0.765224 0.845423 F\n0.108579 0.234776 0.154577 F\n0.753809 0.793504 0.450774 F\n0.108579 0.080199 0.845423 F\n0.246191 0.206496 0.549226 F\n0.891421 0.919801 0.154577 F\n0.243620 0.765635 0.842191 F\n0.246191 0.657270 0.450774 F\n0.756380 0.234365 0.157809 F\n0.753809 0.342730 0.549226 F\n0.756380 0.076556 0.842191 F\n0.243620 0.923444 0.157809 F\n",
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{
"id": "mp-1206070",
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},
{
"id": "mp-1239116",
"created_at": "2022-09-04T14:42:58.059649Z",
"structure_string": "Ba3 Ru1 F6\n1.0\n0.075008 0.898352 -6.290604\n-3.850736 -7.221501 0.389378\n-2.433829 6.384706 -0.683452\nBa Ru F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ru\n0.766554 0.134478 0.356491 F\n0.233446 0.865522 0.643509 F\n0.722226 0.724051 0.508044 F\n0.277774 0.275949 0.491956 F\n0.135237 0.766531 0.990989 F\n0.864763 0.233469 0.009011 F\n",
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{
"id": "mp-1194442",
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"structure_string": "Ba1 Ru2 Xe5 F22\n1.0\n0.000000 6.972105 7.083175\n6.115764 0.000000 7.083175\n6.115764 6.972105 0.000000\nBa Ru Xe F\n1 2 5 22\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Xe\n0.000000 0.500000 0.500000 Xe\n0.500000 0.000000 0.000000 Xe\n0.500000 0.500000 0.000000 Xe\n0.000000 0.000000 0.500000 Xe\n0.648146 0.351854 0.648146 F\n0.351854 0.648146 0.351854 F\n0.058642 0.699581 0.300419 F\n0.941358 0.300419 0.699581 F\n0.699581 0.058642 0.941358 F\n0.300419 0.941358 0.058642 F\n0.299300 0.700700 0.924231 F\n0.075769 0.924231 0.700700 F\n0.700700 0.299300 0.075769 F\n0.924231 0.075769 0.299300 F\n0.295320 0.050305 0.704680 F\n0.949695 0.704680 0.050305 F\n0.050305 0.295320 0.949695 F\n0.704680 0.949695 0.295320 F\n0.584942 0.763245 0.607611 F\n0.044203 0.607611 0.763245 F\n0.763245 0.584942 0.044203 F\n0.607611 0.044203 0.584942 F\n0.415058 0.236755 0.392389 F\n0.955797 0.392389 0.236755 F\n0.236755 0.415058 0.955797 F\n0.392389 0.955797 0.415058 F\n",
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{
"id": "mp-1044608",
"created_at": "2022-09-04T14:48:00.231320Z",
"structure_string": "Ba6 Sb6 F33\n1.0\n4.031778 -6.983245 0.000000\n4.031778 6.983245 0.000000\n0.000000 0.000000 14.823706\nBa Sb F\n6 6 33\ndirect\n0.544584 0.173363 0.656642 Ba\n0.121948 0.397340 0.804250 Ba\n0.628779 0.455416 0.989975 Ba\n0.602660 0.724608 0.470917 Ba\n0.275392 0.878052 0.137584 Ba\n0.826637 0.371221 0.323309 Ba\n0.533849 0.939000 0.895094 Sb\n0.846704 0.798965 0.732756 Sb\n0.201035 0.047740 0.399423 Sb\n0.405151 0.466151 0.228428 Sb\n0.952260 0.153296 0.066089 Sb\n0.061000 0.594849 0.561761 Sb\n0.656588 0.016206 0.062589 F\n0.298031 0.689912 0.943791 F\n0.359618 0.343412 0.395922 F\n0.120105 0.488329 0.452677 F\n0.553620 0.322282 0.178857 F\n0.003853 0.583950 0.194083 F\n0.511671 0.631775 0.119343 F\n0.416050 0.419903 0.860750 F\n0.768662 0.446380 0.512191 F\n0.247396 0.254505 0.073207 F\n0.368225 0.879895 0.786010 F\n0.983794 0.640382 0.729256 F\n0.398498 0.052766 0.964168 F\n0.931504 0.388707 0.019134 F\n0.654268 0.601502 0.297502 F\n0.310088 0.608119 0.610458 F\n0.964950 0.123195 0.930111 F\n0.007109 0.752604 0.406540 F\n0.959800 0.067470 0.409275 F\n0.947234 0.345732 0.630835 F\n0.107670 0.040200 0.742609 F\n0.611293 0.542796 0.685801 F\n0.457204 0.068496 0.352467 F\n0.158245 0.035050 0.263444 F\n0.745495 0.992891 0.739874 F\n0.677718 0.231338 0.845524 F\n0.391881 0.701969 0.277124 F\n0.816388 0.738858 0.869430 F\n0.922471 0.183612 0.202763 F\n0.932530 0.892330 0.075942 F\n0.580097 0.996147 0.527417 F\n0.876805 0.841755 0.596778 F\n0.261142 0.077529 0.536097 F\n",
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{
"id": "mp-861962",
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"structure_string": "Ba1 Sb2 F12\n1.0\n5.349530 0.000000 0.000000\n-2.641413 5.061785 0.000000\n-2.362053 -1.534954 9.047547\nBa Sb F\n1 2 12\ndirect\n0.038719 0.975608 0.896514 Ba\n0.123389 0.501559 0.575126 Sb\n0.468629 0.687421 0.156125 Sb\n0.125557 0.520125 0.976342 F\n0.436358 0.708113 0.762548 F\n0.901409 0.250437 0.690109 F\n0.954986 0.715897 0.629062 F\n0.306551 0.285967 0.571868 F\n0.365779 0.761446 0.479864 F\n0.814644 0.327947 0.396557 F\n0.808301 0.843213 0.320380 F\n0.266897 0.371203 0.231069 F\n0.273217 0.878257 0.195361 F\n0.649183 0.978005 0.047415 F\n0.614375 0.504797 0.049661 F\n",
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{
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{
"id": "mp-1041341",
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"structure_string": "Ba4 Sb4 F28\n1.0\n10.044912 0.000000 0.000000\n0.000000 5.730388 0.000000\n0.000000 0.468008 10.492716\nBa Sb F\n4 4 28\ndirect\n0.329106 0.306528 0.507172 Ba\n0.829106 0.693472 0.992828 Ba\n0.670894 0.693472 0.492828 Ba\n0.170894 0.306528 0.007172 Ba\n0.612920 0.184168 0.186687 Sb\n0.387080 0.815832 0.813313 Sb\n0.887080 0.184168 0.686687 Sb\n0.112920 0.815832 0.313313 Sb\n0.451293 0.102003 0.876283 F\n0.047349 0.342061 0.636852 F\n0.692018 0.468290 0.241626 F\n0.307982 0.531710 0.758374 F\n0.454230 0.883008 0.642729 F\n0.806179 0.253389 0.522525 F\n0.767080 0.004871 0.240467 F\n0.954230 0.116992 0.857271 F\n0.452651 0.342061 0.136852 F\n0.192018 0.531710 0.258374 F\n0.048707 0.102003 0.376283 F\n0.548707 0.897997 0.123717 F\n0.267080 0.995129 0.259533 F\n0.956893 0.384442 0.110759 F\n0.545770 0.116992 0.357271 F\n0.045770 0.883008 0.142729 F\n0.232920 0.995129 0.759533 F\n0.951293 0.897997 0.623717 F\n0.456893 0.615558 0.389241 F\n0.952651 0.657939 0.363148 F\n0.043107 0.615558 0.889241 F\n0.732920 0.004871 0.740467 F\n0.543107 0.384442 0.610759 F\n0.306179 0.746611 0.977475 F\n0.193821 0.746611 0.477475 F\n0.693821 0.253389 0.022525 F\n0.547349 0.657939 0.863148 F\n0.807982 0.468290 0.741626 F\n",
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{
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{
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"structure_string": "Ba4 Sb4 Se8 F4\n1.0\n-6.314800 0.000000 0.000000\n-0.011811 -6.450520 0.000000\n0.970935 1.137412 14.195401\nBa Sb Se F\n4 4 8 4\ndirect\n0.269992 0.522633 0.607170 Ba\n0.229800 0.984357 0.393345 Ba\n0.730008 0.477367 0.392830 Ba\n0.770200 0.015643 0.606655 Ba\n0.736333 0.971121 0.127238 Sb\n0.232164 0.378969 0.127723 Sb\n0.263667 0.028879 0.872762 Sb\n0.767836 0.621031 0.872277 Sb\n0.345866 0.629784 0.884785 Se\n0.285436 0.039852 0.695782 Se\n0.216363 0.469576 0.303497 Se\n0.654134 0.370216 0.115215 Se\n0.783637 0.530424 0.696503 Se\n0.837994 0.025263 0.872614 Se\n0.162006 0.974737 0.127386 Se\n0.714564 0.960148 0.304218 Se\n0.999734 0.253089 0.501668 F\n0.500042 0.249086 0.501567 F\n0.499958 0.750914 0.498433 F\n0.000266 0.746911 0.498332 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-F-Sb-Se",
"density": 5.008399556805891,
"density_atomic": 0.03458820338287702,
"volume": 578.2318259959421,
"volume_molar": 17.41096724029695,
"formula_full": "Ba4 Sb4 Se8 F4",
"formula_reduced": "BaSbSe2F",
"formula_anonymous": "ABCD2",
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"energy_uncorrected": -94.00672129,
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"updated_at": "2021-11-28T01:34:35.726000Z",
"spacegroup": 2
},
{
"id": "mp-556539",
"created_at": "2022-09-04T14:42:48.729916Z",
"structure_string": "Ba1 Sb2 Xe5 F22\n1.0\n0.000000 7.027662 7.144897\n6.211964 0.000000 7.144897\n6.211964 7.027662 0.000000\nBa Sb Xe F\n1 2 5 22\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Xe\n0.500000 0.500000 0.500000 Xe\n0.000000 0.000000 0.500000 Xe\n0.000000 0.500000 0.500000 Xe\n0.500000 0.500000 0.000000 Xe\n0.762455 0.586553 0.043596 F\n0.043596 0.607395 0.762455 F\n0.705171 0.952551 0.294829 F\n0.069983 0.930017 0.701972 F\n0.237545 0.413447 0.956404 F\n0.697826 0.059968 0.940032 F\n0.607395 0.043596 0.586553 F\n0.930017 0.069983 0.298028 F\n0.940032 0.302174 0.697826 F\n0.701972 0.298028 0.069983 F\n0.059968 0.697826 0.302174 F\n0.586553 0.762455 0.607395 F\n0.294829 0.047449 0.705171 F\n0.302174 0.940032 0.059968 F\n0.352607 0.647393 0.352607 F\n0.413447 0.237545 0.392605 F\n0.647393 0.352607 0.647393 F\n0.392605 0.956404 0.413447 F\n0.047449 0.294829 0.952551 F\n0.298028 0.701972 0.930017 F\n0.956404 0.392605 0.237545 F\n0.952551 0.705171 0.047449 F\n",
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"elements": [
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"Sb",
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"F"
],
"chemical_system": "Ba-F-Sb-Xe",
"density": 3.8737265517240926,
"density_atomic": 0.04809007902781056,
"volume": 623.829292995151,
"volume_molar": 12.522626042093606,
"formula_full": "Ba1 Sb2 Xe5 F22",
"formula_reduced": "BaSb2Xe5F22",
"formula_anonymous": "AB2C5D22",
"energy": -110.07452509,
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"updated_at": "2021-11-28T01:36:08.645000Z",
"spacegroup": 69
},
{
"id": "mp-1041326",
"created_at": "2022-09-04T14:42:56.446184Z",
"structure_string": "Ba4 Zn4 Sb4 F28\n1.0\n10.698069 0.000000 0.000000\n0.000000 5.779187 0.000000\n0.000000 0.575623 9.991083\nBa Zn Sb F\n4 4 4 28\ndirect\n0.330704 0.736422 0.490114 Ba\n0.830704 0.263578 0.009886 Ba\n0.669296 0.263578 0.509886 Ba\n0.169296 0.736422 0.990114 Ba\n0.380777 0.314715 0.808290 Zn\n0.880777 0.685285 0.691710 Zn\n0.119223 0.314715 0.308290 Zn\n0.619223 0.685285 0.191710 Zn\n0.594100 0.791372 0.829847 Sb\n0.405900 0.208628 0.170153 Sb\n0.905900 0.791372 0.329847 Sb\n0.094100 0.208628 0.670153 Sb\n0.461687 0.867319 0.130448 F\n0.103000 0.611258 0.403407 F\n0.720271 0.508504 0.764710 F\n0.279729 0.491496 0.235290 F\n0.461700 0.092760 0.366176 F\n0.792024 0.809897 0.518250 F\n0.761723 0.965099 0.768466 F\n0.961700 0.907240 0.133824 F\n0.397000 0.611258 0.903407 F\n0.220271 0.491496 0.735290 F\n0.038313 0.867319 0.630448 F\n0.538313 0.132681 0.869552 F\n0.261723 0.034901 0.731534 F\n0.964568 0.580604 0.861378 F\n0.538300 0.907240 0.633824 F\n0.038300 0.092760 0.866176 F\n0.238277 0.034901 0.231534 F\n0.961687 0.132681 0.369552 F\n0.464568 0.419396 0.638622 F\n0.897000 0.388742 0.596593 F\n0.035432 0.419396 0.138622 F\n0.738277 0.965099 0.268466 F\n0.535432 0.580604 0.361378 F\n0.292024 0.190103 0.981750 F\n0.207976 0.190103 0.481750 F\n0.707976 0.809897 0.018250 F\n0.603000 0.388742 0.096593 F\n0.779729 0.508504 0.264710 F\n",
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"elements": [
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"volume": 617.710109197148,
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"formula_full": "Ba4 Zn4 Sb4 F28",
"formula_reduced": "BaZnSbF7",
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"updated_at": "2021-11-28T01:35:55.028000Z",
"spacegroup": 14
}
]
}