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{
"id": "jvasp-21926",
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"updated_at": "2022-09-04T14:38:14.580518Z",
"structure_string": "Sc2 Si14 Ir6\n1.0\n6.686069 -0.004440 4.418430\n2.373889 6.250455 4.418430\n-0.006439 -0.004440 8.014112\nSc Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750001 0.750000 Si\n0.934145 0.149963 0.327216 Si\n0.149963 0.327217 0.934145 Si\n0.327216 0.934146 0.149962 Si\n0.350037 0.565855 0.172783 Si\n0.565855 0.172784 0.350037 Si\n0.172783 0.350038 0.565854 Si\n0.649963 0.434146 0.827216 Si\n0.827216 0.649963 0.434145 Si\n0.672784 0.065855 0.850037 Si\n0.850037 0.672784 0.065854 Si\n0.065854 0.850038 0.672783 Si\n0.250000 0.250000 0.250000 Si\n0.434145 0.827217 0.649962 Si\n0.750000 0.427162 0.072838 Ir\n0.427162 0.072838 0.750000 Ir\n0.927162 0.250000 0.572838 Ir\n0.250000 0.572839 0.927161 Ir\n0.572838 0.927162 0.250000 Ir\n0.072838 0.750001 0.427161 Ir\n",
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{
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"updated_at": "2022-09-04T14:38:14.406470Z",
"structure_string": "Ba2 H8 O12\n1.0\n4.216038 3.183288 -0.497185\n-4.216038 3.183288 0.497185\n-0.006311 0.000000 8.148261\nBa H O\n2 8 12\ndirect\n0.787963 0.792104 0.768217 Ba\n0.207897 0.212038 0.268217 Ba\n0.269213 0.677866 0.562182 H\n0.673949 0.273463 0.974253 H\n0.726538 0.326052 0.474254 H\n0.322135 0.730787 0.062182 H\n0.363493 0.184161 0.653371 H\n0.815839 0.636508 0.153371 H\n0.180226 0.367719 0.883054 H\n0.632282 0.819774 0.383054 H\n0.453116 0.385805 0.966343 O\n0.381610 0.457036 0.570160 O\n0.011847 0.666460 0.202480 O\n0.662234 0.015764 0.333934 O\n-0.015764 0.337767 0.833933 O\n0.192879 0.845070 0.557054 O\n0.154930 0.807122 0.057054 O\n0.802906 0.158864 0.479352 O\n0.841136 0.197094 0.979352 O\n0.614196 0.546885 0.466343 O\n0.333541 0.988154 0.702480 O\n0.542964 0.618391 0.070160 O\n",
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"volume": 218.6934153314868,
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"formula_full": "Ba2 H8 O12",
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{
"id": "jvasp-56665",
"created_at": "2022-09-04T14:38:14.677377Z",
"updated_at": "2022-09-04T14:38:14.677405Z",
"structure_string": "Mo2 Pb6 Cl4 O10\n1.0\n5.632647 0.000000 0.000000\n-2.816324 6.552494 -0.000000\n0.000000 0.000000 11.130250\nMo Pb Cl O\n2 6 4 10\ndirect\n0.233735 0.467470 0.250000 Mo\n0.766265 0.532530 0.750000 Mo\n0.349456 0.698911 0.532809 Pb\n0.650544 0.301089 0.032809 Pb\n0.349456 0.698911 0.967191 Pb\n0.100802 0.201604 0.750000 Pb\n0.650544 0.301089 0.467191 Pb\n0.899199 0.798395 0.250000 Pb\n0.000000 0.000000 0.000000 Cl\n0.517840 0.035680 0.750000 Cl\n0.482161 0.964319 0.250000 Cl\n0.000000 0.000000 0.500000 Cl\n0.103722 0.207444 0.250000 O\n0.037768 0.541645 0.368839 O\n0.496124 0.458354 0.631161 O\n0.962232 0.458354 0.868839 O\n0.962232 0.458354 0.631161 O\n0.896278 0.792556 0.750000 O\n0.496124 0.458354 0.868839 O\n0.037768 0.541645 0.131161 O\n0.503876 0.541645 0.368839 O\n0.503876 0.541645 0.131161 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Mo2 Pb6 Cl4 O10",
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{
"id": "jvasp-26736",
"created_at": "2022-09-04T14:38:28.964422Z",
"updated_at": "2022-09-04T14:38:28.964460Z",
"structure_string": "Na2 Sr6 Bi2 O12\n1.0\n7.007306 -0.008358 -0.163340\n-0.166997 7.005322 -0.163340\n-0.008171 -0.008358 7.009206\nNa Sr Bi O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.750000 Na\n0.750000 0.398919 0.101080 Sr\n0.898920 0.250000 0.601081 Sr\n0.101080 0.750000 0.398920 Sr\n0.250000 0.601080 0.898920 Sr\n0.398920 0.101080 0.750000 Sr\n0.601080 0.898919 0.250000 Sr\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.445515 0.793564 0.573112 O\n0.926888 0.706435 0.054485 O\n0.293564 0.945514 0.073112 O\n0.945515 0.073111 0.293565 O\n0.426888 0.554485 0.206436 O\n0.573112 0.445514 0.793565 O\n0.073112 0.293564 0.945515 O\n0.206436 0.426888 0.554486 O\n0.793565 0.573111 0.445515 O\n0.054485 0.926888 0.706436 O\n0.554486 0.206435 0.426888 O\n0.706436 0.054485 0.926889 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Na2 Sr6 Bi2 O12",
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{
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"created_at": "2022-09-04T14:38:13.773744Z",
"updated_at": "2022-09-04T14:38:13.773760Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n6.850737 -0.032384 -1.661147\n-3.635366 5.806700 -1.661147\n0.014064 0.025256 8.292629\nBa Mn O\n2 4 16\ndirect\n0.875000 0.125001 0.250000 Ba\n0.124999 0.875001 0.750000 Ba\n0.572030 0.427970 0.250000 Mn\n0.177970 0.822030 0.250000 Mn\n0.427970 0.572031 0.750000 Mn\n0.822030 0.177971 0.750000 Mn\n0.936385 0.131849 0.919825 O\n0.212022 0.516560 0.580174 O\n0.649985 0.640368 0.698770 O\n0.941598 0.451217 0.801230 O\n0.359632 0.350015 0.801230 O\n0.131848 0.936385 0.419825 O\n0.058402 0.548785 0.198770 O\n0.640368 0.649986 0.198770 O\n0.451215 0.941598 0.301229 O\n0.483440 0.787978 0.919825 O\n0.868152 0.063616 0.580174 O\n0.787977 0.483442 0.419825 O\n0.063615 0.868152 0.080174 O\n0.516559 0.212023 0.080174 O\n0.350014 0.359633 0.301230 O\n0.548785 0.058403 0.698770 O\n",
"nsites": 22,
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"elements": [
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"density": 3.7818809012617156,
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"volume": 329.482304986738,
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"formula_full": "Ba2 Mn4 O16",
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"spacegroup": 70
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{
"id": "jvasp-58860",
"created_at": "2022-09-04T14:38:17.185772Z",
"updated_at": "2022-09-04T14:38:17.185806Z",
"structure_string": "Na8 Ge4 Se10\n1.0\n7.060328 -0.017380 -0.005340\n1.146508 8.036325 0.009765\n3.497068 2.556721 9.804158\nNa Ge Se\n8 4 10\ndirect\n0.204154 -0.000171 0.592397 Na\n0.795847 0.000171 0.407603 Na\n0.912021 0.520036 0.685347 Na\n0.087979 0.479963 0.314653 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272643 0.490626 0.896321 Na\n0.727357 0.509373 0.103679 Na\n0.617829 0.840974 0.832690 Ge\n0.382172 0.159025 0.167311 Ge\n0.425721 0.842801 0.230517 Ge\n0.574279 0.157198 0.769484 Ge\n0.253750 0.246395 0.744213 Se\n0.054751 0.245781 0.154230 Se\n0.945250 0.754218 0.845771 Se\n0.647572 0.259119 0.947416 Se\n0.352429 0.740880 0.052584 Se\n0.839314 0.252010 0.568402 Se\n0.160687 0.747989 0.431599 Se\n0.537523 0.744881 0.668941 Se\n0.462477 0.255118 0.331059 Se\n0.746251 0.753604 0.255787 Se\n",
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"density": 3.7723413588724326,
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"formula_full": "Na8 Ge4 Se10",
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{
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"created_at": "2022-09-04T14:38:15.447269Z",
"updated_at": "2022-09-04T14:38:15.447293Z",
"structure_string": "K2 Si2 P2 C2 O14\n1.0\n0.000000 4.877628 -0.405292\n5.963782 0.000000 0.000000\n0.000000 0.677289 -9.251108\nK Si P C O\n2 2 2 2 14\ndirect\n0.899059 0.702735 0.158422 K\n0.100941 0.202736 0.841578 K\n0.273745 0.228963 0.343150 Si\n0.726256 0.728963 0.656850 Si\n0.295107 0.729769 0.440719 P\n0.704893 0.229769 0.559281 P\n0.464488 0.230445 0.103134 C\n0.535513 0.730445 0.896866 C\n0.400892 0.730320 0.782401 O\n0.729609 0.430643 0.659635 O\n0.728900 0.028231 0.659279 O\n0.070026 0.730091 0.574356 O\n0.417609 0.229253 0.508436 O\n0.582392 0.729253 0.491564 O\n0.599108 0.230320 0.217599 O\n0.271100 0.528231 0.340721 O\n0.270391 0.930643 0.340365 O\n0.806505 0.730459 0.844346 O\n0.193496 0.230459 0.155654 O\n0.431263 0.731238 0.026701 O\n0.929975 0.230091 0.425644 O\n0.568737 0.231238 -0.026701 O\n",
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"formula_full": "K2 Si2 P2 C2 O14",
"formula_reduced": "KSiPCO7",
"formula_anonymous": "ABCDE7",
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"spacegroup": 4
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{
"id": "jvasp-59032",
"created_at": "2022-09-04T14:38:15.725201Z",
"updated_at": "2022-09-04T14:38:15.725230Z",
"structure_string": "Nb6 Te2 I14\n1.0\n3.851219 -6.670508 -0.000000\n3.851219 6.670508 0.000000\n-0.000000 0.000000 13.986558\nNb Te I\n6 2 14\ndirect\n0.867563 0.132437 0.249635 Nb\n0.735125 0.867563 0.749636 Nb\n0.132437 0.264875 0.749636 Nb\n0.867563 0.735125 0.249635 Nb\n0.264875 0.132437 0.249635 Nb\n0.132437 0.867563 0.749636 Nb\n0.000000 0.000000 0.100318 Te\n0.000000 0.000000 0.600318 Te\n0.498333 0.996666 0.138019 I\n0.501667 0.003334 0.638019 I\n0.996666 0.498333 0.638019 I\n0.498333 0.501667 0.138019 I\n0.830597 0.169403 0.881790 I\n0.661194 0.830597 0.381790 I\n0.169403 0.830597 0.381790 I\n0.830597 0.661194 0.881790 I\n0.338806 0.169403 0.881790 I\n0.003334 0.501667 0.138019 I\n0.333333 0.666667 0.856547 I\n0.666667 0.333333 0.356546 I\n0.169403 0.338806 0.381790 I\n0.501667 0.498333 0.638019 I\n",
"nsites": 22,
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],
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"spacegroup": 186
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{
"id": "jvasp-55401",
"created_at": "2022-09-04T14:38:29.616509Z",
"updated_at": "2022-09-04T14:38:29.616534Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.669829 -0.000000 0.000000\n-0.000000 5.684841 0.000000\n0.000000 0.000000 8.735194\nMn B O\n6 4 12\ndirect\n0.000000 0.500000 0.810696 Mn\n0.500000 0.000000 0.689303 Mn\n0.000000 0.500000 0.189303 Mn\n0.500000 0.000000 0.310696 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.037599 0.241916 0.500000 B\n0.462401 0.741916 0.000000 B\n0.962402 0.758084 0.500000 B\n0.537599 0.258084 0.000000 B\n0.749041 0.682008 0.000000 O\n0.249041 0.817992 0.500000 O\n0.750960 0.182008 0.500000 O\n0.250959 0.317992 0.000000 O\n0.188280 0.286734 0.635350 O\n0.311720 0.786734 0.135351 O\n0.688280 0.213266 0.864649 O\n0.311720 0.786734 0.864649 O\n0.811721 0.713266 0.364649 O\n0.688280 0.213266 0.135351 O\n0.811721 0.713266 0.635350 O\n0.188280 0.286734 0.364649 O\n",
"nsites": 22,
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],
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"volume": 231.89525105238118,
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"formula_full": "Mn6 B4 O12",
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{
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"created_at": "2022-09-04T14:38:13.813373Z",
"updated_at": "2022-09-04T14:38:13.813405Z",
"structure_string": "Li12 Cu2 O8\n1.0\n0.000115 0.000550 4.553017\n-6.564680 0.131855 0.000167\n-0.132034 -6.564699 0.000861\nLi Cu O\n12 2 8\ndirect\n0.749995 0.967417 0.467414 Li\n0.249993 0.031614 0.531609 Li\n0.804612 0.249524 0.249523 Li\n0.304614 0.249527 0.249519 Li\n0.249956 0.467423 0.531617 Li\n0.249995 0.467417 0.967413 Li\n0.250032 0.031621 0.967418 Li\n0.749957 0.531621 0.467419 Li\n0.195377 0.749522 0.749524 Li\n0.695375 0.749528 0.749519 Li\n0.750032 0.967423 0.031618 Li\n0.749995 0.531615 0.031610 Li\n0.250001 0.749525 0.249525 Cu\n0.749988 0.249528 0.749521 Cu\n0.545634 0.249522 0.017555 O\n0.954370 0.981491 0.749520 O\n0.454368 0.749524 0.981486 O\n0.454357 0.749523 0.517554 O\n0.954357 0.517558 0.749518 O\n0.045618 0.481491 0.249519 O\n0.545618 0.249523 0.481486 O\n0.045632 0.017559 0.249517 O\n",
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"volume": 196.292210785384,
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{
"id": "jvasp-45308",
"created_at": "2022-09-04T14:38:28.962715Z",
"updated_at": "2022-09-04T14:38:28.962744Z",
"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n7.035411 -0.014655 0.303364\n0.289933 7.029450 0.303364\n-0.015303 -0.014655 7.041931\nAg Hg Sb O\n2 6 2 12\ndirect\n0.750000 0.749999 0.749999 Ag\n0.250000 0.250000 0.250000 Ag\n0.908864 0.249999 0.591135 Hg\n0.591136 0.908863 0.249999 Hg\n0.250000 0.591135 0.908863 Hg\n0.408864 0.091135 0.750000 Hg\n0.750000 0.408863 0.091136 Hg\n0.091136 0.750000 0.408863 Hg\n0.500000 0.499999 0.499999 Sb\n0.000000 0.000000 0.000000 Sb\n0.004745 0.288255 0.991581 O\n0.788255 0.504744 0.491580 O\n0.508419 0.211744 0.495254 O\n0.495255 0.508418 0.211744 O\n0.211745 0.495254 0.508418 O\n0.711745 0.008418 0.995254 O\n0.995254 0.711744 0.008418 O\n0.008419 0.995254 0.711744 O\n0.491581 0.788255 0.504744 O\n0.504745 0.491580 0.788255 O\n0.991581 0.004744 0.288255 O\n0.288255 0.991581 0.004744 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:05.908439Z",
"updated_at": "2022-09-04T14:38:05.908459Z",
"structure_string": "Na2 Sr6 Sb2 O12\n1.0\n6.879738 -0.004854 -0.141887\n-0.144743 6.878217 -0.141887\n-0.004756 -0.004854 6.881200\nNa Sr Sb O\n2 6 2 12\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.898711 0.250001 0.601289 Sr\n0.398710 0.101290 0.750000 Sr\n0.750000 0.398711 0.101289 Sr\n0.101290 0.750001 0.398710 Sr\n0.601290 0.898712 0.249999 Sr\n0.250000 0.601290 0.898710 Sr\n0.500000 0.500001 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.074910 0.280790 0.945473 O\n0.780790 0.574911 0.445473 O\n0.554527 0.219211 0.425090 O\n0.425090 0.554527 0.219210 O\n0.219211 0.425091 0.554526 O\n0.719210 0.054528 0.925090 O\n0.925091 0.719212 0.054526 O\n0.054527 0.925091 0.719210 O\n0.445474 0.780790 0.574910 O\n0.574910 0.445474 0.780789 O\n0.945474 0.074911 0.280789 O\n0.280790 0.945474 0.074910 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb-Sr",
"density": 5.136618097716867,
"density_atomic": 0.06756625121710179,
"volume": 325.6063434585157,
"volume_molar": 8.912941966618575,
"formula_full": "Na2 Sr6 Sb2 O12",
"formula_reduced": "NaSr3SbO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.269331366363636,
"spacegroup": 167
}
]
}