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{
"id": "jvasp-122113",
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"structure_string": "Na2 Ce2 C4 O12\n1.0\n5.174171 -0.000000 0.000000\n0.000000 6.413190 0.000000\n-0.000000 -0.000000 7.094157\nNa Ce C O\n2 2 4 12\ndirect\n-0.000000 0.481164 0.030251 Na\n-0.000000 0.518836 0.530251 Na\n0.500000 0.134329 0.325685 Ce\n0.500000 0.865670 0.825685 Ce\n0.500000 0.586956 0.245192 C\n0.500000 0.413044 0.745192 C\n-0.000000 0.034071 0.996523 C\n-0.000000 0.965929 0.496523 C\n0.780254 0.124031 0.032010 O\n0.219746 0.875969 0.532010 O\n0.780254 0.875969 0.532010 O\n0.219746 0.124031 0.032010 O\n0.713206 0.490870 0.282570 O\n-0.000000 0.854299 0.913563 O\n0.713206 0.509130 0.782570 O\n0.286794 0.490870 0.282570 O\n0.500000 0.229503 0.665628 O\n-0.000000 0.145701 0.413563 O\n0.286794 0.509130 0.782570 O\n0.500000 0.770497 0.165628 O\n",
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{
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"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
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{
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"created_at": "2022-09-04T14:38:50.849778Z",
"updated_at": "2022-09-04T14:38:50.849795Z",
"structure_string": "Li6 Fe1 O5 F1\n1.0\n4.851018 0.072286 2.462453\n1.641138 4.595434 2.560919\n0.062437 0.023195 5.507949\nLi Fe O F\n6 1 5 1\ndirect\n0.697950 0.468582 0.057573 Li\n0.510341 0.084408 0.747200 Li\n0.915229 0.306630 0.509301 Li\n0.076841 0.707923 0.473258 Li\n0.516932 0.916965 0.268979 Li\n0.261191 0.487367 0.926265 Li\n0.034169 0.987248 0.961490 Fe\n0.356705 0.807757 0.089567 O\n0.920421 0.666598 0.209074 O\n0.208105 0.888689 0.646965 O\n0.102192 0.340355 0.789372 O\n0.657216 0.210940 0.917975 O\n0.777713 0.126905 0.385410 F\n",
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{
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"updated_at": "2022-09-04T14:38:50.939016Z",
"structure_string": "Mg2 Ti2 Si4 O12\n1.0\n6.485285 0.129100 1.095134\n0.353517 6.476930 1.095134\n-0.189773 -0.183314 4.875072\nMg Ti Si O\n2 2 4 12\ndirect\n0.723855 0.276146 0.749999 Mg\n0.276146 0.723855 0.249999 Mg\n0.930123 0.069878 0.249999 Ti\n0.069879 0.930122 0.749999 Ti\n0.402130 0.209954 0.287907 Si\n0.790047 0.597871 0.212091 Si\n0.209954 0.402130 0.787907 Si\n0.597872 0.790047 0.712090 Si\n0.760455 0.966568 0.648059 O\n0.033433 0.239546 0.851939 O\n0.146545 0.623686 0.631320 O\n0.376315 0.853456 0.868677 O\n0.853456 0.376314 0.368677 O\n0.700630 0.582354 0.906892 O\n0.299371 0.417646 0.093105 O\n0.582355 0.700630 0.406893 O\n0.239546 0.033432 0.351939 O\n0.417647 0.299371 0.593105 O\n0.623686 0.146545 0.131321 O\n0.966569 0.760454 0.148059 O\n",
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{
"id": "jvasp-119137",
"created_at": "2022-09-04T14:38:50.250468Z",
"updated_at": "2022-09-04T14:38:50.250492Z",
"structure_string": "Sr2 Y2 Ga6 O14\n1.0\n7.973141 0.010787 0.000000\n-0.218658 7.970149 0.000000\n-0.000000 -0.000000 5.270879\nSr Y Ga O\n2 2 6 14\ndirect\n0.161836 0.838164 0.493082 Sr\n0.838164 0.161837 0.493082 Sr\n0.658994 0.658994 0.516600 Y\n0.341006 0.341006 0.516600 Y\n0.360075 0.639925 0.035157 Ga\n0.848636 0.848636 0.967084 Ga\n0.639924 0.360076 0.035157 Ga\n0.151364 0.151364 0.967084 Ga\n0.500000 0.000000 0.991563 Ga\n-0.000000 0.500000 0.991563 Ga\n0.836041 0.418408 0.207944 O\n0.345775 0.102005 0.778477 O\n0.102005 0.345775 0.778477 O\n0.581592 0.163959 0.207944 O\n0.897995 0.654225 0.778477 O\n0.418408 0.836042 0.207944 O\n0.500000 0.500000 0.221869 O\n0.623798 0.376202 0.689900 O\n0.839569 0.839570 0.309813 O\n0.376202 0.623798 0.689900 O\n0.654225 0.897996 0.778477 O\n0.000000 0.000000 0.826055 O\n0.160430 0.160431 0.309813 O\n0.163959 0.581592 0.207944 O\n",
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{
"id": "jvasp-122056",
"created_at": "2022-09-04T14:38:55.118721Z",
"updated_at": "2022-09-04T14:38:55.118737Z",
"structure_string": "Na4 In4 Ge2 S12\n1.0\n6.995384 0.050544 2.000479\n2.642070 6.477454 2.000479\n0.051591 0.034945 12.405294\nNa In Ge S\n4 4 2 12\ndirect\n0.910424 0.527162 0.337915 Na\n0.527162 0.910424 0.837914 Na\n0.077588 0.922230 0.503227 Na\n0.922230 0.077588 0.003227 Na\n0.618103 0.454799 0.691286 In\n0.454799 0.618103 0.191286 In\n0.283371 0.417759 0.997613 In\n0.417759 0.283371 0.497613 In\n0.064812 0.514896 0.750160 Ge\n0.514896 0.064812 0.250160 Ge\n0.705988 0.790644 0.162173 S\n0.790645 0.705987 0.662173 S\n0.206481 0.217742 0.196403 S\n0.217742 0.206481 0.696402 S\n0.714766 0.248262 0.203146 S\n0.743545 0.292450 0.520119 S\n0.214756 0.611815 0.378993 S\n0.611814 0.214757 0.878993 S\n0.292450 0.743545 0.020119 S\n0.956323 0.471796 0.939116 S\n0.248263 0.714766 0.703146 S\n0.471797 0.956323 0.439116 S\n",
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{
"id": "jvasp-122442",
"created_at": "2022-09-04T14:38:53.959359Z",
"updated_at": "2022-09-04T14:38:53.959386Z",
"structure_string": "K4 Ag4 Te4 S12\n1.0\n10.680776 0.000000 0.000000\n-0.000000 7.011611 2.045657\n-0.000000 0.008372 8.407767\nK Ag Te S\n4 4 4 12\ndirect\n0.247159 0.486637 0.879395 K\n0.752841 0.513363 0.120606 K\n0.747159 0.513363 0.620606 K\n0.252841 0.486637 0.379395 K\n0.253733 0.913952 0.518094 Ag\n0.746267 0.086048 0.481907 Ag\n0.753733 0.086048 0.981907 Ag\n0.246267 0.913952 0.018094 Ag\n0.010061 0.088775 0.726121 Te\n0.989939 0.911225 0.273880 Te\n0.510061 0.911225 0.773880 Te\n0.489939 0.088775 0.226121 Te\n0.952919 0.289251 0.900729 S\n0.049039 0.722077 0.546940 S\n0.950961 0.277922 0.453061 S\n0.549040 0.277922 0.953061 S\n0.450961 0.722078 0.046940 S\n0.734722 0.854442 0.787389 S\n0.265279 0.145557 0.212611 S\n0.234722 0.145557 0.712612 S\n0.765279 0.854442 0.287389 S\n0.452919 0.710748 0.599272 S\n0.547082 0.289251 0.400729 S\n0.047082 0.710749 0.099272 S\n",
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{
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"created_at": "2022-09-04T14:38:54.690519Z",
"updated_at": "2022-09-04T14:38:54.690546Z",
"structure_string": "La3 Nd1 Ga4 O12\n1.0\n7.832114 0.000000 0.000000\n0.000000 5.557832 0.009062\n-0.000000 -0.000548 5.531379\nLa Nd Ga O\n3 1 4 12\ndirect\n-0.000000 0.532743 0.993398 La\n0.500000 0.969574 0.493246 La\n0.500000 0.466381 0.007839 La\n-0.000000 0.041294 0.509629 Nd\n0.249032 0.501908 0.499753 Ga\n0.751369 0.999273 0.000582 Ga\n0.750968 0.501908 0.499753 Ga\n0.248630 0.999273 0.000582 Ga\n0.710123 0.713757 0.214220 O\n0.288410 0.215060 0.284124 O\n0.289876 0.713757 0.214220 O\n0.711590 0.215060 0.284124 O\n0.791942 0.281544 0.780974 O\n-0.000000 0.986257 0.082818 O\n0.500000 0.012266 0.926676 O\n0.500000 0.513569 0.574522 O\n0.793481 0.786979 0.713375 O\n-0.000000 0.480864 0.425815 O\n0.206518 0.786979 0.713375 O\n0.208058 0.281544 0.780974 O\n",
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"created_at": "2022-09-04T14:38:55.618334Z",
"updated_at": "2022-09-04T14:38:55.618354Z",
"structure_string": "Zr1 Mn6 Ga2 Sn4\n1.0\n5.282042 -0.000000 0.000000\n-2.641021 4.574383 0.000000\n-0.000000 -0.000000 8.967924\nZr Mn Ga Sn\n1 6 2 4\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.748550 Mn\n0.500000 0.000000 0.748550 Mn\n-0.000000 0.500000 0.748550 Mn\n0.500000 0.500000 0.251449 Mn\n0.500000 0.000000 0.251449 Mn\n-0.000000 0.500000 0.251449 Mn\n0.000000 0.000000 0.804377 Ga\n0.000000 0.000000 0.195623 Ga\n0.666666 0.333333 -0.000000 Sn\n0.333333 0.666666 -0.000000 Sn\n0.666666 0.333333 0.500000 Sn\n0.333333 0.666666 0.500000 Sn\n",
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{
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"created_at": "2022-09-04T14:38:49.378441Z",
"updated_at": "2022-09-04T14:38:49.378456Z",
"structure_string": "Ba2 Ta1 Co1 O6\n1.0\n4.910457 0.000000 2.835054\n1.636819 4.629623 2.835054\n0.000000 0.000000 5.670109\nBa Ta Co O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.499999 Co\n0.251495 0.251494 0.748505 O\n0.748506 0.748505 0.251493 O\n0.251495 0.748505 0.251494 O\n0.748506 0.251494 0.748505 O\n0.748506 0.251494 0.251494 O\n0.251495 0.748505 0.748505 O\n",
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{
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"created_at": "2022-09-04T14:38:49.368343Z",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
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"created_at": "2022-09-04T14:38:50.905588Z",
"updated_at": "2022-09-04T14:38:50.905613Z",
"structure_string": "K2 Mn2 P6 O18\n1.0\n6.703271 0.000000 0.000000\n-3.351635 5.805203 0.000000\n-0.000000 -0.000000 9.993029\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666666 0.333333 -0.000000 Mn\n0.666666 0.333333 0.500000 Mn\n0.053950 0.436623 0.750000 P\n0.053950 0.617328 0.250000 P\n0.563376 0.617328 0.750000 P\n0.563376 0.946049 0.250000 P\n0.382671 0.436623 0.250000 P\n0.382671 0.946049 0.750000 P\n0.398092 0.066989 0.878920 O\n0.292054 0.861275 0.250000 O\n0.138724 0.707944 0.750000 O\n0.569219 0.707944 0.250000 O\n0.138724 0.430780 0.250000 O\n0.668897 0.601908 0.878920 O\n0.668897 0.601908 0.621080 O\n0.668897 0.066989 0.378920 O\n0.933011 0.331103 0.621080 O\n0.398092 0.066989 0.621080 O\n0.398091 0.331103 0.378920 O\n0.668897 0.066989 0.121080 O\n0.569219 0.861275 0.750000 O\n0.933010 0.601908 0.378920 O\n0.398091 0.331103 0.121080 O\n0.933010 0.601908 0.121080 O\n0.933011 0.331103 0.878920 O\n0.292055 0.430780 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 2.826461472864551,
"density_atomic": 0.0720040119248063,
"volume": 388.86722074931555,
"volume_molar": 8.363618358222753,
"formula_full": "K2 Mn2 P6 O18",
"formula_reduced": "KMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy_above_hull": 2.837853802955665,
"spacegroup": 188
}
]
}