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{
"id": "jvasp-111724",
"created_at": "2022-09-04T14:38:41.613787Z",
"updated_at": "2022-09-04T14:38:41.613813Z",
"structure_string": "Yb2 Ti2 Cl2 O6\n1.0\n4.992886 -0.015911 1.485345\n3.503879 3.556964 1.485345\n0.053131 0.022143 10.155659\nYb Ti Cl O\n2 2 2 6\ndirect\n0.284560 0.284559 0.187431 Yb\n0.715442 0.715439 0.812570 Yb\n0.886421 0.886419 0.430999 Ti\n0.113580 0.113580 0.569002 Ti\n0.609314 0.609313 0.102706 Cl\n0.390688 0.390686 0.897295 Cl\n0.852307 0.852304 0.261400 O\n0.147695 0.147694 0.738601 O\n0.659324 0.659321 0.553435 O\n0.340678 0.340677 0.446566 O\n0.913286 0.913283 0.622999 O\n0.086716 0.086716 0.377002 O\n",
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{
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"created_at": "2022-09-04T14:38:39.029642Z",
"updated_at": "2022-09-04T14:38:39.029651Z",
"structure_string": "Cd1 In1 Ag1 Te3\n1.0\n7.297240 -0.011318 3.274498\n5.836117 4.380591 3.274498\n0.004193 0.001395 6.549384\nCd In Ag Te\n1 1 1 3\ndirect\n0.664553 0.664551 0.336109 Cd\n0.335384 0.335382 0.652533 In\n-0.000473 -0.000473 0.011552 Ag\n0.500921 0.500919 0.241421 Te\n0.162952 0.162950 0.592697 Te\n0.836672 0.836669 0.915687 Te\n",
"nsites": 6,
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},
{
"id": "jvasp-62279",
"created_at": "2022-09-04T14:36:04.531871Z",
"updated_at": "2022-09-04T14:36:04.531898Z",
"structure_string": "P4 Au4 Cl4 F12\n1.0\n4.614935 -0.000000 0.000000\n-0.000000 5.400062 0.000000\n0.000000 0.000000 18.065201\nP Au Cl F\n4 4 4 12\ndirect\n0.493891 0.750000 0.352438 P\n0.993890 0.250000 0.147562 P\n0.506108 0.250000 0.647562 P\n0.006109 0.750000 0.852438 P\n0.349138 0.750000 0.468589 Au\n0.849137 0.250000 0.031411 Au\n0.650861 0.250000 0.531411 Au\n0.150862 0.750000 0.968589 Au\n0.872744 0.250000 0.417249 Cl\n0.372745 0.750000 0.082751 Cl\n0.127255 0.750000 0.582751 Cl\n0.627254 0.250000 0.917249 Cl\n0.384218 0.529100 0.303924 F\n0.820222 0.750000 0.329537 F\n0.320222 0.250000 0.170462 F\n0.179777 0.250000 0.670462 F\n0.679777 0.750000 0.829537 F\n0.384218 0.970899 0.303924 F\n0.884218 0.029100 0.196076 F\n0.615780 0.470899 0.696076 F\n0.115781 0.529100 0.803924 F\n0.615780 0.029100 0.696076 F\n0.115781 0.970899 0.803924 F\n0.884218 0.470899 0.196076 F\n",
"nsites": 24,
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"density_atomic": 0.053309438602577024,
"volume": 450.2017021586083,
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},
{
"id": "jvasp-95286",
"created_at": "2022-09-04T14:36:04.862083Z",
"updated_at": "2022-09-04T14:36:04.862116Z",
"structure_string": "Sr4 Li4 B4 O12\n1.0\n6.083266 0.000000 -2.194235\n0.000000 6.733810 0.000000\n-0.017395 0.000000 6.919157\nSr Li B O\n4 4 4 12\ndirect\n0.197834 0.124411 0.864874 Sr\n0.802166 0.875589 0.135126 Sr\n0.697835 0.375589 0.364874 Sr\n0.302165 0.624411 0.635126 Sr\n0.601621 0.090925 0.694689 Li\n0.898379 0.590925 0.805311 Li\n0.398379 0.909075 0.305311 Li\n0.101621 0.409075 0.194689 Li\n0.189910 0.135737 0.426076 B\n0.689910 0.364263 0.926075 B\n0.810090 0.864263 0.573924 B\n0.310090 0.635737 0.073924 B\n0.840330 0.886339 0.782700 O\n0.392559 0.801134 0.007256 O\n0.159669 0.113661 0.217300 O\n0.340330 0.613660 0.282700 O\n0.804217 0.509916 0.062395 O\n0.304216 0.990084 0.562395 O\n0.195783 0.490084 0.937605 O\n0.892559 0.698865 0.507256 O\n0.107441 0.301135 0.492744 O\n0.659669 0.386339 0.717300 O\n0.695783 0.009916 0.437604 O\n0.607441 0.198865 0.992744 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Sr4 Li4 B4 O12",
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{
"id": "jvasp-85753",
"created_at": "2022-09-04T14:35:51.723903Z",
"updated_at": "2022-09-04T14:35:51.723930Z",
"structure_string": "Na3 Li3 C3 O9\n1.0\n7.910079 -0.000000 -0.000000\n-3.955039 6.850329 0.000000\n0.000000 0.000000 4.560892\nNa Li C O\n3 3 3 9\ndirect\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.493998 0.506002 0.500000 Li\n0.012006 0.506002 0.500000 Li\n0.493998 0.987994 0.500000 Li\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.500000 C\n0.333333 0.666667 0.500000 C\n0.644050 0.822025 0.000000 O\n0.488264 0.511736 0.000000 O\n0.177975 0.355950 0.000000 O\n0.905242 0.810483 0.000000 O\n0.023471 0.511736 0.000000 O\n0.905242 0.094759 0.000000 O\n0.488264 0.976529 0.000000 O\n0.177975 0.822025 0.000000 O\n0.189517 0.094759 0.000000 O\n",
"nsites": 18,
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"density_atomic": 0.07283338017785485,
"volume": 247.1394291469798,
"volume_molar": 8.268380164828661,
"formula_full": "Na3 Li3 C3 O9",
"formula_reduced": "NaLiCO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 187
},
{
"id": "jvasp-62735",
"created_at": "2022-09-04T14:35:51.588503Z",
"updated_at": "2022-09-04T14:35:51.588531Z",
"structure_string": "Ca4 B4 H4 O12\n1.0\n-0.000002 3.552087 -0.025911\n9.597952 -0.000006 -0.000006\n0.000006 -2.873553 -7.496714\nCa B H O\n4 4 4 12\ndirect\n0.078995 0.493117 0.287530 Ca\n0.921005 0.993116 0.212469 Ca\n0.921006 0.506884 0.712470 Ca\n0.078996 0.006884 0.787530 Ca\n0.288329 0.236988 0.573981 B\n0.711673 0.736988 0.926019 B\n0.711671 0.763012 0.426019 B\n0.288328 0.263012 0.073981 B\n0.207697 0.760950 0.650009 H\n0.792300 0.260950 0.849990 H\n0.792303 0.239051 0.349991 H\n0.207701 0.739050 0.150010 H\n0.010089 0.831512 0.568440 O\n0.310680 0.379650 0.573322 O\n0.689328 0.879649 0.926678 O\n0.689321 0.620351 0.426678 O\n0.310672 0.120352 0.073322 O\n0.522090 0.153935 0.709469 O\n0.477909 0.653935 0.790531 O\n0.477910 0.846066 0.290531 O\n0.522091 0.346066 0.209469 O\n-0.010089 0.168488 0.431560 O\n0.010088 0.668488 0.068441 O\n-0.010088 0.331512 0.931559 O\n",
"nsites": 24,
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],
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"density_atomic": 0.09364088411469731,
"volume": 256.29830631034275,
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"formula_full": "Ca4 B4 H4 O12",
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},
{
"id": "jvasp-42744",
"created_at": "2022-09-04T14:36:04.547952Z",
"updated_at": "2022-09-04T14:36:04.547971Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.197320 0.006479 0.015906\n2.585275 4.508717 -0.015906\n-0.183562 0.316396 10.342163\nLi Mn B O\n4 4 4 12\ndirect\n0.321393 0.652082 0.333174 Li\n0.347919 0.678609 0.833174 Li\n0.652499 0.337241 0.583298 Li\n0.662760 0.347502 0.083298 Li\n0.331098 0.000633 0.115810 Mn\n0.676209 0.007046 0.865644 Mn\n0.992955 0.323792 0.365644 Mn\n-0.000632 0.668903 0.615810 Mn\n0.657159 0.998316 0.374203 B\n0.997370 0.665504 0.124004 B\n0.001685 0.342842 0.874203 B\n0.334496 0.002631 0.624004 B\n0.751252 0.933017 0.084008 O\n0.066984 0.248749 0.584008 O\n0.255564 0.068629 0.902274 O\n0.031030 0.583908 0.834970 O\n0.581278 0.034231 0.652769 O\n0.272992 0.641396 0.138826 O\n0.358605 0.727009 0.638826 O\n0.628687 0.275131 0.389116 O\n0.724870 0.371315 0.889116 O\n0.416094 0.968971 0.334970 O\n0.965770 0.418723 0.152769 O\n0.931372 0.744437 0.402274 O\n",
"nsites": 24,
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"density": 3.3093821743367635,
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"volume": 242.22955844264914,
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"formula_full": "Li4 Mn4 B4 O12",
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{
"id": "jvasp-98788",
"created_at": "2022-09-04T14:36:03.133196Z",
"updated_at": "2022-09-04T14:36:03.133220Z",
"structure_string": "K8 Te8 O8 F24\n1.0\n7.829626 0.000000 -0.000000\n-0.000000 10.064445 -0.000000\n-0.000000 0.000000 10.064445\nK Te O F\n8 8 8 24\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.250000 0.750000 0.750000 K\n0.750000 0.250000 0.250000 K\n0.500000 0.500000 0.000000 K\n0.500000 -0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.537335 0.620558 0.404131 Te\n0.462665 0.379442 0.595870 Te\n0.962666 0.404131 0.879443 Te\n0.037335 0.595870 0.120558 Te\n0.037335 0.904131 0.379442 Te\n0.537335 0.879443 0.095869 Te\n0.462665 0.120558 0.904131 Te\n0.962666 0.095869 0.620558 Te\n0.345901 0.493736 0.468960 O\n0.845901 0.531040 0.993736 O\n0.154100 0.468960 0.006264 O\n0.654100 0.993736 0.968960 O\n0.654100 0.506265 0.531040 O\n0.154100 0.031040 0.493736 O\n0.845901 0.968960 0.506265 O\n0.345901 0.006264 0.031040 O\n0.610512 0.490492 0.259610 F\n0.110512 0.740391 0.990492 F\n0.110512 0.759610 0.509508 F\n0.507709 0.752304 0.930911 F\n0.216609 0.305199 0.609877 F\n0.716609 0.109877 0.694801 F\n0.889488 0.240391 0.490492 F\n0.783392 0.805199 0.109877 F\n0.783392 0.694801 0.390123 F\n0.716609 0.390123 0.805199 F\n0.216609 0.194801 0.890124 F\n0.007709 0.069089 0.252304 F\n0.283391 0.890124 0.305199 F\n0.992291 0.569089 0.752304 F\n0.507709 0.747697 0.569089 F\n0.389488 0.509508 0.740391 F\n0.889488 0.259610 0.009508 F\n0.492291 0.252304 0.430911 F\n0.610512 0.009508 0.240391 F\n0.007709 0.430911 0.247696 F\n0.389488 0.990492 0.759610 F\n0.492291 0.247696 0.069089 F\n0.283391 0.609877 0.194801 F\n0.992291 0.930911 0.747697 F\n",
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"formula_full": "K8 Te8 O8 F24",
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{
"id": "jvasp-57632",
"created_at": "2022-09-04T14:37:28.291767Z",
"updated_at": "2022-09-04T14:37:28.291794Z",
"structure_string": "K2 Pr2 Pd2 O6\n1.0\n3.974641 0.000000 0.000000\n-1.987320 6.472343 -1.747191\n0.000000 -0.004180 7.426466\nK Pr Pd O\n2 2 2 6\ndirect\n0.643722 0.287444 0.565306 K\n0.356278 0.712556 0.434694 K\n0.350397 0.700793 0.919142 Pr\n0.649603 0.299206 0.080858 Pr\n0.993717 0.987433 0.231580 Pd\n0.006283 0.012566 0.768421 Pd\n0.167466 0.334932 0.863077 O\n0.152138 0.304277 0.285849 O\n0.506449 0.012898 0.804061 O\n0.847861 0.695723 0.714151 O\n0.832534 0.665068 0.136923 O\n0.493550 0.987102 0.195940 O\n",
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"volume": 191.0185912863678,
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"formula_full": "K2 Pr2 Pd2 O6",
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{
"id": "jvasp-52844",
"created_at": "2022-09-04T14:37:09.659047Z",
"updated_at": "2022-09-04T14:37:09.659066Z",
"structure_string": "Na4 H4 C4 O12\n1.0\n0.000000 3.422984 -0.023299\n9.739693 0.000000 0.000000\n0.000000 -2.915614 -7.427077\nNa H C O\n4 4 4 12\ndirect\n0.424830 0.504096 0.212751 Na\n0.575169 0.004096 0.287249 Na\n0.575170 0.495904 0.787249 Na\n0.424831 0.995904 0.712751 Na\n0.694399 0.741426 0.654375 H\n0.305602 0.241426 0.845626 H\n0.305601 0.258574 0.345625 H\n0.694398 0.758574 0.154375 H\n0.784184 0.261687 0.573322 C\n0.215817 0.761687 0.926679 C\n0.215817 0.738312 0.426679 C\n0.784183 0.238312 0.073321 C\n0.500295 0.328631 0.435335 O\n0.194922 0.868026 0.431235 O\n0.805077 0.368026 0.068766 O\n0.805078 0.131974 0.568766 O\n0.194923 0.631974 0.931235 O\n0.988179 0.662765 0.297026 O\n0.011821 0.162765 0.202975 O\n0.011821 0.337235 0.702975 O\n0.988180 0.837235 0.797026 O\n0.499705 0.671369 0.564666 O\n0.500296 0.171369 0.935335 O\n0.499704 0.828631 0.064665 O\n",
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{
"id": "jvasp-57256",
"created_at": "2022-09-04T14:37:17.058520Z",
"updated_at": "2022-09-04T14:37:17.058544Z",
"structure_string": "K4 Li4 C4 O12\n1.0\n0.000000 6.469328 -0.091322\n7.066934 0.000000 0.000000\n0.000000 -3.625016 -6.573341\nK Li C O\n4 4 4 12\ndirect\n0.176683 0.644168 0.340158 K\n0.823317 0.144169 0.159842 K\n0.823316 0.355831 0.659842 K\n0.176683 0.855831 0.840158 K\n0.397166 0.432105 0.794831 Li\n0.602834 0.567894 0.205169 Li\n0.602833 0.932105 0.705169 Li\n0.397166 0.067895 0.294831 Li\n0.709683 0.834049 0.417294 C\n0.290316 0.165950 0.582706 C\n0.290317 0.334049 0.082706 C\n0.709683 0.665950 0.917294 C\n0.746835 0.979921 0.533671 O\n0.475456 0.336104 0.262449 O\n0.524543 0.663895 0.737551 O\n0.253164 0.479922 0.966329 O\n0.475456 0.163896 0.762449 O\n0.524543 0.836104 0.237551 O\n0.156171 0.312173 0.528884 O\n0.156171 0.187827 0.028884 O\n0.253165 0.020078 0.466329 O\n0.746835 0.520078 0.033671 O\n0.843828 0.812173 0.971115 O\n0.843828 0.687827 0.471115 O\n",
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{
"id": "jvasp-51402",
"created_at": "2022-09-04T14:37:06.965508Z",
"updated_at": "2022-09-04T14:37:06.965536Z",
"structure_string": "K4 H4 C4 O12\n1.0\n0.000000 3.660739 0.077323\n5.632560 0.000000 0.000000\n0.000000 -3.711353 -14.593697\nK H C O\n4 4 4 12\ndirect\n0.965145 0.531587 0.334699 K\n0.034856 0.031587 0.165301 K\n0.034857 0.468413 0.665301 K\n0.965145 0.968413 0.834699 K\n0.517647 0.194619 0.487309 H\n0.482354 0.694619 0.012692 H\n0.482355 0.805381 0.512692 H\n0.517648 0.305381 0.987309 H\n0.376086 0.976648 0.618128 C\n0.623916 0.476648 0.881873 C\n0.623916 0.023352 0.381873 C\n0.376085 0.523352 0.118127 C\n0.421240 0.771267 0.574725 O\n0.717787 0.043020 0.307475 O\n0.282214 0.543020 0.192526 O\n0.282215 0.956979 0.692526 O\n0.717787 0.456979 0.807475 O\n0.568655 0.826574 0.418752 O\n0.431346 0.326574 0.081248 O\n0.431347 0.173426 0.581248 O\n0.568656 0.673426 0.918752 O\n0.578762 0.228733 0.425275 O\n0.421239 0.728733 0.074725 O\n0.578762 0.271267 0.925275 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O",
"density": 2.221816009020604,
"density_atomic": 0.0801882038247205,
"volume": 299.29589210478434,
"volume_molar": 7.510008296436601,
"formula_full": "K4 H4 C4 O12",
"formula_reduced": "KHCO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.489353083333333,
"spacegroup": 14
}
]
}