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{
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"structure_string": "Zn14 S14\n1.0\n3.839270 -0.000000 -0.000000\n-1.919635 3.324905 0.000000\n-0.000000 -0.000000 44.011033\nZn S\n14 14\ndirect\n0.666667 0.333333 0.142842 Zn\n0.333333 0.666668 0.499799 Zn\n0.333333 0.666668 0.285597 Zn\n0.666667 0.333333 0.928732 Zn\n0.666667 0.333333 0.428370 Zn\n0.000000 0.000000 0.000219 Zn\n0.000000 0.000000 0.357081 Zn\n0.000000 0.000000 0.857295 Zn\n0.666667 0.333333 0.714544 Zn\n0.000000 0.000000 0.214159 Zn\n0.666667 0.333333 0.571395 Zn\n0.333333 0.666668 0.071520 Zn\n0.333333 0.666668 0.786004 Zn\n0.333333 0.666668 0.642966 Zn\n0.666667 0.333333 0.624936 S\n0.666667 0.333333 0.481823 S\n0.000000 0.000000 0.053661 S\n0.000000 0.000000 0.410520 S\n0.333333 0.666668 0.553363 S\n0.000000 0.000000 0.267614 S\n0.333333 0.666668 0.696509 S\n0.666667 0.333333 0.768096 S\n0.333333 0.666668 0.339169 S\n0.666667 0.333333 0.196304 S\n0.666667 0.333333 0.982304 S\n0.333333 0.666668 0.839445 S\n0.000000 0.000000 0.910749 S\n0.333333 0.666668 0.124983 S\n",
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{
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"structure_string": "Tl4 Cu4 P4 O16\n1.0\n4.852992 -0.037372 -0.176983\n-0.183557 4.849663 -0.176983\n0.021164 0.021811 17.945638\nTl Cu P O\n4 4 4 16\ndirect\n0.187185 0.786233 0.063033 Tl\n0.213765 0.812813 0.436967 Tl\n0.812813 0.213766 0.936967 Tl\n0.786233 0.187186 0.563033 Tl\n0.166759 0.328849 0.249235 Cu\n0.671150 0.833241 0.250765 Cu\n0.833240 0.671151 0.750765 Cu\n0.328848 0.166759 0.749235 Cu\n0.306067 0.642022 0.644439 P\n0.357976 0.693931 0.855561 P\n0.693931 0.357978 0.355561 P\n0.642022 0.306068 0.144439 P\n0.753607 0.048666 0.342474 O\n0.951334 0.246392 0.157526 O\n0.616484 0.584560 0.659554 O\n0.415439 0.383514 0.840447 O\n0.383514 0.415440 0.340447 O\n0.584559 0.616485 0.159554 O\n0.782612 0.460740 0.434045 O\n0.862876 0.524486 0.295196 O\n0.217386 0.539260 0.565956 O\n0.460738 0.782613 0.934045 O\n0.137122 0.475514 0.704804 O\n0.524484 0.862876 0.795196 O\n0.048664 0.753607 0.842474 O\n0.475514 0.137123 0.204804 O\n0.539260 0.217387 0.065956 O\n0.246391 0.951334 0.657526 O\n",
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{
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"created_at": "2022-09-04T14:36:08.895407Z",
"updated_at": "2022-09-04T14:36:08.895431Z",
"structure_string": "Mg8 Si4 O16\n1.0\n4.794369 -0.000000 0.000000\n-0.000000 6.010511 0.000000\n0.000000 0.000000 10.242992\nMg Si O\n8 4 16\ndirect\n0.490997 0.750000 0.776980 Mg\n0.990997 0.250000 0.723019 Mg\n0.509003 0.250000 0.223020 Mg\n0.009003 0.750000 0.276980 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.572768 0.750000 0.094076 Si\n0.427233 0.250000 0.905924 Si\n0.927233 0.750000 0.594076 Si\n0.072767 0.250000 0.405924 Si\n0.232309 0.750000 0.091530 O\n0.732309 0.250000 0.408470 O\n0.276161 0.468216 0.836803 O\n0.722166 0.750000 0.946157 O\n0.222166 0.250000 0.553843 O\n0.277834 0.250000 0.053843 O\n0.777835 0.750000 0.446157 O\n0.776161 0.968216 0.663196 O\n0.276161 0.031784 0.836803 O\n0.223839 0.468216 0.336804 O\n0.723839 0.531784 0.163196 O\n0.223839 0.031784 0.336804 O\n0.723839 0.968216 0.163196 O\n0.776161 0.531784 0.663196 O\n0.267691 0.750000 0.591530 O\n0.767691 0.250000 0.908470 O\n",
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{
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"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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"structure_string": "Mg8 B4 O12 F4\n1.0\n3.102221 0.000000 0.000000\n-0.000000 9.382669 0.000000\n0.000000 0.000000 9.465224\nMg B O F\n8 4 12 4\ndirect\n0.250000 0.134759 0.929843 Mg\n0.250000 0.634759 0.570156 Mg\n0.750000 0.365241 0.429843 Mg\n0.750000 0.397999 0.818730 Mg\n0.250000 0.102001 0.318730 Mg\n0.750000 0.897999 0.681269 Mg\n0.250000 0.602001 0.181269 Mg\n0.750000 0.865241 0.070156 Mg\n0.750000 0.827273 0.370350 B\n0.750000 0.327273 0.129650 B\n0.250000 0.672727 0.870349 B\n0.250000 0.172727 0.629650 B\n0.750000 0.243498 0.251444 O\n0.250000 0.256502 0.751444 O\n0.250000 0.756502 0.748555 O\n0.750000 0.743498 0.248556 O\n0.250000 0.028330 0.642327 O\n0.750000 0.761350 0.502773 O\n0.750000 0.261350 0.997226 O\n0.250000 0.738650 0.002773 O\n0.750000 0.471670 0.142327 O\n0.250000 0.238650 0.497227 O\n0.250000 0.528330 0.857673 O\n0.750000 0.971671 0.357673 O\n0.250000 0.508367 0.389636 F\n0.750000 0.491633 0.610363 F\n0.250000 0.008367 0.110363 F\n0.750000 0.991633 0.889636 F\n",
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"structure_string": "K12 Sb4 Te12\n1.0\n10.322702 -0.000000 0.000000\n0.000000 10.322702 -0.000000\n-0.000000 0.000000 10.322702\nK Sb Te\n12 4 12\ndirect\n0.576367 0.576367 0.576367 K\n0.923632 0.423632 0.076367 K\n0.076367 0.923632 0.423632 K\n0.423632 0.076367 0.923632 K\n0.327109 0.327109 0.327109 K\n0.172891 0.672891 0.827109 K\n0.827109 0.172891 0.672891 K\n0.672891 0.827109 0.172891 K\n0.817538 0.817538 0.817538 K\n0.682462 0.182462 0.317538 K\n0.317538 0.682462 0.182462 K\n0.182462 0.317538 0.682462 K\n0.966681 0.533319 0.466681 Sb\n0.533319 0.466681 0.966681 Sb\n0.466681 0.966681 0.533319 Sb\n0.033319 0.033319 0.033319 Sb\n0.227401 0.615540 0.501102 Te\n0.501102 0.227401 0.615540 Te\n0.615540 0.501102 0.227401 Te\n0.884459 0.498897 0.727401 Te\n0.001103 0.272599 0.384459 Te\n0.384459 0.001103 0.272599 Te\n-0.001103 0.772599 0.115540 Te\n0.498897 0.727401 0.884459 Te\n0.115540 -0.001103 0.772599 Te\n0.727401 0.884459 0.498897 Te\n0.772599 0.115540 -0.001103 Te\n0.272599 0.384459 0.001103 Te\n",
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"structure_string": "K4 P4 Pb4 S16\n1.0\n6.613306 0.000000 0.000000\n0.000000 6.643420 0.000000\n0.000000 0.000000 16.562063\nK P Pb S\n4 4 4 16\ndirect\n0.976434 0.250000 0.788767 K\n0.523567 0.250000 0.288767 K\n0.023567 0.750000 0.211233 K\n0.476434 0.750000 0.711232 K\n0.721967 0.750000 0.402617 P\n0.778034 0.750000 0.902617 P\n0.221967 0.250000 0.097383 P\n0.278033 0.250000 0.597383 P\n0.718410 0.250000 0.023527 Pb\n0.281591 0.750000 0.976473 Pb\n0.781591 0.250000 0.523527 Pb\n0.218410 0.750000 0.476473 Pb\n0.398798 0.002528 0.121800 S\n0.527660 0.250000 0.670697 S\n0.972341 0.250000 0.170697 S\n0.852145 0.750000 0.024336 S\n0.601203 0.502528 0.878200 S\n0.647856 0.750000 0.524336 S\n0.898798 0.502528 0.378200 S\n0.472340 0.750000 0.329303 S\n0.601203 0.997472 0.878200 S\n0.398798 0.497472 0.121800 S\n0.101202 0.497472 0.621800 S\n0.352145 0.250000 0.475664 S\n0.898798 0.997472 0.378200 S\n0.147855 0.250000 0.975664 S\n0.101202 0.002528 0.621800 S\n0.027660 0.750000 0.829302 S\n",
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"created_at": "2022-09-04T14:36:30.993473Z",
"updated_at": "2022-09-04T14:36:30.993503Z",
"structure_string": "Ca4 Sc8 O16\n1.0\n3.151166 0.000000 0.000000\n-0.000000 9.475965 0.000000\n0.000000 0.000000 11.144598\nCa Sc O\n4 8 16\ndirect\n0.750001 0.755481 0.652874 Ca\n0.250000 0.244519 0.347126 Ca\n0.750001 0.255481 0.847126 Ca\n0.250000 0.744519 0.152874 Ca\n0.250000 0.070674 0.112205 Sc\n0.750001 0.929327 0.887795 Sc\n0.750001 0.429327 0.612205 Sc\n0.250000 0.570674 0.387795 Sc\n0.250000 0.580193 0.893022 Sc\n0.750001 0.919807 0.393022 Sc\n0.250000 0.080193 0.606979 Sc\n0.750001 0.419807 0.106979 Sc\n0.250000 0.375958 0.975947 O\n0.250000 0.792100 0.827697 O\n0.750001 0.207901 0.172303 O\n0.750001 0.124042 0.475947 O\n0.250000 0.875958 0.524053 O\n0.750001 0.624043 0.024053 O\n0.750001 0.521817 0.783906 O\n0.750001 0.919833 0.075828 O\n0.750001 0.021816 0.716095 O\n0.250000 0.978184 0.283906 O\n0.750001 0.419833 0.424172 O\n0.250000 0.580168 0.575828 O\n0.750001 0.707901 0.327697 O\n0.250000 0.080168 0.924172 O\n0.250000 0.478184 0.216095 O\n0.250000 0.292100 0.672303 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Sc",
"O"
],
"chemical_system": "Ca-O-Sc",
"density": 3.8718946074084037,
"density_atomic": 0.08413929987146673,
"volume": 332.78147123607505,
"volume_molar": 7.157345936084054,
"formula_full": "Ca4 Sc8 O16",
"formula_reduced": "CaSc2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.823682131428571,
"spacegroup": 62
},
{
"id": "jvasp-50610",
"created_at": "2022-09-04T14:36:36.111893Z",
"updated_at": "2022-09-04T14:36:36.111924Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.178085 0.000000 0.000000\n0.000000 7.930359 0.000000\n0.000000 0.000000 8.400228\nLi Si Bi O\n4 4 4 16\ndirect\n0.969225 0.798870 0.084836 Li\n0.969225 0.298870 0.415164 Li\n0.469226 0.701131 0.584836 Li\n0.469226 0.201131 0.915164 Li\n0.987527 0.241940 0.068972 Si\n0.987527 0.741940 0.431028 Si\n0.487527 0.258060 0.568972 Si\n0.487527 0.758060 0.931028 Si\n0.958658 0.510511 0.747763 Bi\n0.958658 0.010511 0.752237 Bi\n0.458659 0.989490 0.247763 Bi\n0.458659 0.489489 0.252237 Bi\n0.597923 0.953457 0.920829 O\n0.292680 0.716472 0.784080 O\n0.292680 0.216472 0.715920 O\n0.597923 0.453457 0.579172 O\n0.746754 0.135212 0.555781 O\n0.830567 0.759081 0.603658 O\n0.330568 0.240919 0.396342 O\n0.246754 0.364788 0.055780 O\n0.097923 0.546543 0.420829 O\n0.792680 0.783528 0.284080 O\n0.792680 0.283528 0.215920 O\n0.097923 0.046543 0.079171 O\n0.746754 0.635212 0.944220 O\n0.330568 0.740919 0.103658 O\n0.246754 0.864789 0.444220 O\n0.830567 0.259081 0.896342 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
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"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.930796921328114,
"density_atomic": 0.08117175471166391,
"volume": 344.94757566176605,
"volume_molar": 7.419010198056806,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.015800985714286,
"spacegroup": 33
}
]
}