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{
"id": "jvasp-12920",
"created_at": "2022-09-04T14:37:08.212372Z",
"updated_at": "2022-09-04T14:37:08.212400Z",
"structure_string": "Tl6 B2 Se6\n1.0\n0.000000 5.631251 -0.002032\n10.263880 0.000000 0.000000\n0.000000 -0.869032 -6.812098\nTl B Se\n6 2 6\ndirect\n0.731391 0.055891 0.333345 Tl\n0.268610 0.555891 0.666655 Tl\n0.268610 0.944109 0.666655 Tl\n0.731391 0.444109 0.333345 Tl\n0.195440 0.250000 0.017403 Tl\n0.804560 0.750000 0.982597 Tl\n0.609746 0.250000 0.738321 B\n0.390254 0.750000 0.261679 B\n0.244712 0.583951 0.167129 Se\n0.755288 0.083951 0.832871 Se\n0.755288 0.416049 0.832871 Se\n0.244712 0.916049 0.167129 Se\n0.683737 0.750000 0.450463 Se\n0.316263 0.250000 0.549537 Se\n",
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{
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"updated_at": "2022-09-04T14:37:33.187545Z",
"structure_string": "Sr6 Cr2 N6\n1.0\n3.870265 -6.703497 0.000000\n3.870265 6.703497 -0.000000\n-0.000000 -0.000000 5.243598\nSr Cr N\n6 2 6\ndirect\n0.913427 0.270758 0.250000 Sr\n0.270758 0.357332 0.750000 Sr\n0.642669 0.913427 0.750000 Sr\n0.357332 0.086574 0.250000 Sr\n0.729243 0.642669 0.250000 Sr\n0.086574 0.729243 0.750000 Sr\n0.333334 0.666668 0.250000 Cr\n0.666668 0.333334 0.750000 Cr\n0.880682 0.314653 0.750000 N\n0.314653 0.433972 0.250000 N\n0.566030 0.880682 0.250000 N\n0.433971 0.119319 0.750000 N\n0.685349 0.566030 0.750000 N\n0.119319 0.685348 0.250000 N\n",
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"volume": 272.0830621325094,
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"formula_full": "Sr6 Cr2 N6",
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"formula_anonymous": "AB3C3",
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{
"id": "jvasp-11196",
"created_at": "2022-09-04T14:37:12.440724Z",
"updated_at": "2022-09-04T14:37:12.440750Z",
"structure_string": "Ba4 Si2 Se8\n1.0\n0.000000 6.945584 0.062333\n7.068939 0.000000 0.000000\n0.000000 -2.963601 -8.751413\nBa Si Se\n4 2 8\ndirect\n0.704573 0.750000 0.918629 Ba\n0.295427 0.250000 0.081371 Ba\n0.790075 0.750000 0.457619 Ba\n0.209925 0.250000 0.542381 Ba\n0.199702 0.750000 0.285279 Si\n0.800298 0.250000 0.714721 Si\n0.988379 0.005757 0.223312 Se\n0.011621 0.505757 0.776688 Se\n0.643546 0.250000 0.451946 Se\n0.356454 0.750000 0.548054 Se\n0.589656 0.250000 0.861130 Se\n0.410343 0.750000 0.138870 Se\n0.988379 0.494243 0.223312 Se\n0.011621 0.994243 0.776688 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Se-Si",
"density": 4.795736647944426,
"density_atomic": 0.032682009032395494,
"volume": 428.37023838169597,
"volume_molar": 18.42647052092377,
"formula_full": "Ba4 Si2 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 11
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{
"id": "jvasp-50015",
"created_at": "2022-09-04T14:37:07.670120Z",
"updated_at": "2022-09-04T14:37:07.670147Z",
"structure_string": "Ca2 Tb4 O8\n1.0\n0.000000 6.845655 0.000000\n3.422829 -3.422828 4.841964\n6.845657 0.000000 -0.000000\nTb Ca O\n4 2 8\ndirect\n0.375000 0.250000 0.375000 Tb\n0.874999 0.250000 0.375000 Tb\n0.374999 0.749999 0.375001 Tb\n0.374999 0.749999 0.875001 Tb\n0.000001 0.000002 0.999999 Ca\n0.749998 0.499998 0.750002 Ca\n0.137472 0.274944 0.137352 O\n0.612527 0.225056 0.162296 O\n0.587706 0.725058 0.137471 O\n0.137351 0.725058 0.137471 O\n0.612527 0.225056 0.612649 O\n0.137472 0.274944 0.587705 O\n0.162292 0.774940 0.612531 O\n0.612647 0.774940 0.612531 O\n",
"nsites": 14,
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"elements": [
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"density": 6.175384320823101,
"density_atomic": 0.061698745842489106,
"volume": 226.90898832434354,
"volume_molar": 9.760556195702812,
"formula_full": "Ca2 Tb4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-9639",
"created_at": "2022-09-04T14:37:19.610029Z",
"updated_at": "2022-09-04T14:37:19.610052Z",
"structure_string": "Y2 Sn4 O8\n1.0\n6.071463 0.207927 3.675743\n2.172189 5.673400 3.675743\n0.291442 0.207927 7.091460\nY Sn O\n2 4 8\ndirect\n0.634096 0.634097 0.634096 Y\n0.365903 0.365904 0.365903 Y\n0.000000 0.500000 -0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 -0.000000 Sn\n-0.000000 0.000000 0.500000 Sn\n0.233046 0.780369 0.780368 O\n0.219631 0.219631 0.766953 O\n0.219631 0.766954 0.219631 O\n0.249299 0.249299 0.249299 O\n0.780369 0.780370 0.233046 O\n0.766953 0.219632 0.219631 O\n0.780368 0.233047 0.780369 O\n0.750701 0.750702 0.750701 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.060284220700039325,
"volume": 232.23324175758762,
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"formula_full": "Y2 Sn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 166
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{
"id": "jvasp-50663",
"created_at": "2022-09-04T14:37:07.720893Z",
"updated_at": "2022-09-04T14:37:07.720911Z",
"structure_string": "Li3 Ti1 P2 O8\n1.0\n4.954826 -0.003537 -0.007425\n1.930836 4.563309 -0.000766\n0.042996 0.019957 6.124318\nLi Ti P O\n3 1 2 8\ndirect\n0.671466 0.166277 0.274147 Li\n0.002087 0.497112 0.501604 Li\n0.332783 0.827881 0.729089 Li\n0.002184 0.497016 0.001617 Ti\n0.651627 0.146481 0.762476 P\n0.352743 0.847558 0.240765 P\n0.247005 0.741857 0.443001 O\n0.247748 0.742562 0.030718 O\n0.307251 0.256592 0.768046 O\n0.761736 0.802112 0.768048 O\n0.242648 0.191925 0.235179 O\n0.697127 0.737428 0.235206 O\n0.756640 0.251455 0.972520 O\n0.757363 0.252192 0.560239 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.1004982301071413,
"density_atomic": 0.10107109061730346,
"volume": 138.51636421941595,
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"formula_full": "Li3 Ti1 P2 O8",
"formula_reduced": "Li3Ti(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.5657283809523808,
"spacegroup": 12
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{
"id": "jvasp-11605",
"created_at": "2022-09-04T14:37:19.668359Z",
"updated_at": "2022-09-04T14:37:19.668375Z",
"structure_string": "Al2 Co4 O8\n1.0\n-4.062666 4.056256 -0.008384\n4.062666 -0.008384 4.056256\n4.062666 4.056256 -0.008384\nAl Co O\n2 4 8\ndirect\n0.500001 0.000001 0.500000 Al\n0.000001 0.500001 0.500000 Al\n0.123889 0.250001 0.126112 Co\n0.876114 0.750002 0.873889 Co\n0.500001 0.000000 -0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.740034 0.028762 0.731205 O\n0.740034 0.471241 0.288727 O\n0.741597 0.476788 0.735190 O\n0.288025 0.023215 0.735190 O\n0.711977 0.976788 0.264811 O\n0.258405 0.523215 0.264811 O\n0.259968 0.971241 0.268795 O\n0.259968 0.528762 0.711273 O\n",
"nsites": 14,
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"density_atomic": 0.10472203252517956,
"volume": 133.68724481769215,
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"formula_full": "Al2 Co4 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-10953",
"created_at": "2022-09-04T14:37:08.599972Z",
"updated_at": "2022-09-04T14:37:08.599984Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.831864 -0.017152 -0.022261\n-2.835937 5.095529 0.022844\n-2.838563 -1.749218 4.785092\nMg Ni O\n2 4 8\ndirect\n0.249985 0.874994 0.124976 Mg\n0.750014 0.125006 0.875023 Mg\n0.000000 -0.000000 0.500000 Ni\n0.499999 0.500000 0.499999 Ni\n0.499999 0.500000 -0.000000 Ni\n-0.000000 0.500000 0.499999 Ni\n0.044548 0.258735 0.755808 O\n0.002932 0.244258 0.288772 O\n0.497014 0.285797 0.741278 O\n0.544511 0.288751 0.285833 O\n0.502985 0.714203 0.258721 O\n-0.002933 0.755741 0.711226 O\n0.455487 0.711249 0.714166 O\n0.955451 0.741264 0.244191 O\n",
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"volume": 141.76484155087994,
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"formula_full": "Mg2 Ni4 O8",
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{
"id": "jvasp-11608",
"created_at": "2022-09-04T14:37:19.232564Z",
"updated_at": "2022-09-04T14:37:19.232587Z",
"structure_string": "Al4 Fe2 O8\n1.0\n5.017627 -0.000284 2.897151\n1.672273 4.730788 2.897149\n-0.000022 -0.000013 5.794332\nAl Fe O\n4 2 8\ndirect\n0.499999 0.500003 0.499999 Al\n0.500001 0.500000 -0.000001 Al\n0.499999 0.000001 0.499999 Al\n-0.000000 0.500000 0.500001 Al\n0.874996 0.875003 0.875000 Fe\n0.125001 0.124998 0.125000 Fe\n0.735018 0.735026 0.734977 O\n0.264980 0.264982 0.705020 O\n0.265019 0.705019 0.264981 O\n0.705021 0.265020 0.264978 O\n0.734980 0.294982 0.735017 O\n0.294978 0.734981 0.735023 O\n0.264982 0.264979 0.265018 O\n0.735022 0.735019 0.294980 O\n",
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{
"id": "jvasp-53632",
"created_at": "2022-09-04T14:37:08.220422Z",
"updated_at": "2022-09-04T14:37:08.220455Z",
"structure_string": "Cd4 Sn2 O8\n1.0\n5.784811 0.083612 3.241784\n2.007100 5.426101 3.241784\n-0.000000 -0.000000 6.483570\nCd Sn O\n4 2 8\ndirect\n0.111036 0.111036 0.138964 Cd\n0.500000 0.500000 -0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.888964 0.888964 0.861035 Cd\n0.500000 -0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.250317 0.250317 0.282228 O\n0.250317 0.250317 0.717138 O\n0.226183 0.705205 0.284306 O\n0.705205 0.226183 0.284306 O\n0.294795 0.773817 0.715693 O\n0.773817 0.294795 0.715693 O\n0.749683 0.749682 0.282861 O\n0.749683 0.749682 0.717771 O\n",
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"spacegroup": 74
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{
"id": "jvasp-85234",
"created_at": "2022-09-04T14:37:19.209742Z",
"updated_at": "2022-09-04T14:37:19.209753Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.242291 0.000000 0.000000\n0.000000 7.153801 -2.328902\n0.000000 -0.013177 9.304047\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.225182 0.054753 Ba\n0.250000 0.224171 0.557403 Ba\n0.750000 0.775828 0.442598 Ba\n0.750000 0.774818 0.945247 Ba\n0.250000 0.783345 0.696350 Ge\n0.750000 0.216654 0.303650 Ge\n0.250000 0.609609 0.900643 Te\n0.250000 0.610495 0.405418 Te\n0.750000 0.389505 0.594583 Te\n0.750000 0.390390 0.099357 Te\n0.505260 -0.004064 0.751273 Se\n0.005260 0.004064 0.248727 Se\n0.494740 0.004064 0.248727 Se\n0.994740 -0.004064 0.751273 Se\n",
"nsites": 14,
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"volume": 481.8195736586935,
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"formula_full": "Ba4 Ge2 Te4 Se4",
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{
"id": "jvasp-11033",
"created_at": "2022-09-04T14:37:11.672188Z",
"updated_at": "2022-09-04T14:37:11.672210Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n2.841641 0.000154 0.000314\n1.420298 7.442154 0.070705\n1.419721 2.007779 7.724382\nMg Mn O\n2 4 8\ndirect\n0.309476 0.216927 0.164024 Mg\n0.685807 0.815297 0.813021 Mg\n0.608828 0.618563 0.163661 Mn\n0.145240 0.203842 0.505545 Mn\n0.849987 0.828392 0.471502 Mn\n0.386427 0.413667 0.813385 Mn\n0.852767 0.578274 0.716062 O\n0.442061 0.782294 0.333460 O\n0.553175 0.249948 0.643584 O\n0.142486 0.453956 0.260984 O\n0.125262 0.748771 0.000621 O\n0.757962 0.130644 0.353313 O\n0.870002 0.283454 0.976425 O\n0.237293 0.901587 0.623736 O\n",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
}
]
}