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{
"id": "jvasp-50795",
"created_at": "2022-09-04T14:37:08.725051Z",
"updated_at": "2022-09-04T14:37:08.725073Z",
"structure_string": "Li6 Bi2 S6\n1.0\n6.956467 2.310562 2.513048\n1.765712 7.114308 2.513048\n1.765712 1.907964 7.299896\nLi Bi S\n6 2 6\ndirect\n0.083165 0.368659 0.686413 Li\n0.313587 0.916834 0.631342 Li\n0.368659 0.686412 0.083166 Li\n0.631340 0.313587 0.916836 Li\n0.686413 0.083165 0.368660 Li\n0.916834 0.631340 0.313588 Li\n0.169186 0.169186 0.169187 Bi\n0.830813 0.830813 0.830815 Bi\n0.047930 0.769025 0.420284 S\n0.230974 0.579716 0.952071 S\n0.420283 0.047929 0.769026 S\n0.579716 0.952070 0.230975 S\n0.769026 0.420283 0.047931 S\n0.952070 0.230974 0.579718 S\n",
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{
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"updated_at": "2022-09-04T14:37:06.065099Z",
"structure_string": "Y2 Mn4 S8\n1.0\n6.364087 -0.000000 -3.341227\n-1.754187 6.117552 -3.341227\n0.026657 0.035375 7.782278\nY Mn S\n2 4 8\ndirect\n0.375001 0.625001 0.750000 Y\n0.624999 0.375000 0.250000 Y\n-0.000000 0.500001 0.000001 Mn\n0.000001 0.000000 0.500000 Mn\n0.500002 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.772122 0.791043 0.544244 S\n0.746799 0.227880 0.955758 S\n0.208959 0.227880 0.955757 S\n0.227879 0.208958 0.455757 S\n0.227877 0.746797 0.455755 S\n0.253201 0.772121 0.044244 S\n0.772122 0.253202 0.544244 S\n0.791042 0.772122 0.044243 S\n",
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"volume": 304.48899377107557,
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"formula_full": "Y2 Mn4 S8",
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"spacegroup": 141
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{
"id": "jvasp-11776",
"created_at": "2022-09-04T14:37:08.715284Z",
"updated_at": "2022-09-04T14:37:08.715301Z",
"structure_string": "Li2 Mn2 V2 O8\n1.0\n5.189166 0.034760 0.000000\n-2.012398 4.783190 0.000000\n0.000000 -0.000000 6.298704\nLi Mn V O\n2 2 2 8\ndirect\n0.664490 0.335510 0.750000 Li\n0.335511 0.664489 0.250001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.355112 0.644888 0.750000 V\n0.644888 0.355113 0.250001 V\n0.276020 0.240027 0.250001 O\n0.239397 0.760603 0.526425 O\n0.760605 0.239396 0.026426 O\n0.760605 0.239396 0.473573 O\n0.723978 0.759972 0.750000 O\n0.239397 0.760603 0.973574 O\n0.240026 0.276020 0.750000 O\n0.759972 0.723979 0.250001 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Li-Mn-O-V",
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"density_atomic": 0.08929752329319036,
"volume": 156.77926423596128,
"volume_molar": 6.743905696272804,
"formula_full": "Li2 Mn2 V2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 63
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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",
"nsites": 14,
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"elements": [
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"density": 4.196601935643877,
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"volume": 137.5451479141482,
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"formula_full": "Al4 Fe2 O8",
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{
"id": "jvasp-12929",
"created_at": "2022-09-04T14:37:08.780478Z",
"updated_at": "2022-09-04T14:37:08.780498Z",
"structure_string": "Ag4 Pd2 Cl8\n1.0\n6.454806 0.085929 0.000000\n-1.347899 6.313088 0.000000\n-0.000000 -0.000000 8.068784\nAg Pd Cl\n4 2 8\ndirect\n0.529615 0.029615 0.750000 Ag\n0.970386 0.470385 0.250000 Ag\n0.029615 0.529615 0.750000 Ag\n0.470385 0.970385 0.250000 Ag\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.189132 0.189132 0.783881 Cl\n0.310868 0.310868 0.283882 Cl\n0.689133 0.689133 0.716118 Cl\n0.810868 0.810868 0.216118 Cl\n0.266204 0.733796 0.500000 Cl\n0.233796 0.766204 0.000000 Cl\n0.766204 0.233796 0.000000 Cl\n0.733797 0.266204 0.500000 Cl\n",
"nsites": 14,
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"elements": [
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"density": 4.67306388827028,
"density_atomic": 0.04245826648485809,
"volume": 329.7355534991714,
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-52137",
"created_at": "2022-09-04T14:37:17.748551Z",
"updated_at": "2022-09-04T14:37:17.748579Z",
"structure_string": "Nd4 U2 Te8\n1.0\n8.197060 0.005710 -0.009890\n-2.726971 7.730167 0.009890\n-2.743120 -3.862228 6.689575\nNd U Te\n4 2 8\ndirect\n0.250000 0.622794 0.372794 Nd\n0.750000 0.877207 0.127207 Nd\n0.627207 0.377207 0.250000 Nd\n0.872794 0.122794 0.750001 Nd\n0.125000 0.750000 0.875001 U\n0.375000 0.250000 0.625000 U\n0.004346 0.851286 0.503551 Te\n0.003551 0.351286 0.504346 Te\n0.496450 0.000795 0.347735 Te\n0.153061 0.148714 0.152266 Te\n0.346940 0.499205 0.995655 Te\n0.495655 0.999205 0.846940 Te\n0.652266 0.648715 0.653061 Te\n0.847735 0.500796 0.996450 Te\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.122133016016473,
"density_atomic": 0.03301997640048516,
"volume": 423.9857663797209,
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"formula_full": "Nd4 U2 Te8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 122
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{
"id": "jvasp-10933",
"created_at": "2022-09-04T14:37:17.751117Z",
"updated_at": "2022-09-04T14:37:17.751148Z",
"structure_string": "Ca2 Co4 O8\n1.0\n5.194647 -0.000075 2.999064\n1.731485 4.897584 2.999052\n-0.000018 -0.000027 5.998160\nCa Co O\n2 4 8\ndirect\n0.875008 0.875007 0.874994 Ca\n0.124992 0.124994 0.125005 Ca\n0.500000 0.000000 0.500000 Co\n0.000001 0.499999 0.500000 Co\n0.500001 0.500000 -0.000001 Co\n0.500001 0.500000 0.499999 Co\n0.728082 0.728080 0.728080 O\n0.271920 0.271921 0.684243 O\n0.271925 0.684239 0.271919 O\n0.684238 0.271925 0.271919 O\n0.728078 0.315760 0.728078 O\n0.315762 0.728076 0.728079 O\n0.271920 0.271919 0.271918 O\n0.728081 0.728079 0.315757 O\n",
"nsites": 14,
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],
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"density": 4.830130016703828,
"density_atomic": 0.0917420178210558,
"volume": 152.60183209952078,
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"formula_full": "Ca2 Co4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-59903",
"created_at": "2022-09-04T14:37:17.753048Z",
"updated_at": "2022-09-04T14:37:17.753069Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n7.236290 -0.021433 -0.049386\n-3.544412 -6.431464 0.020542\n-3.562175 1.862870 -6.145669\nCa Mn S\n2 4 8\ndirect\n0.000019 0.000015 -0.000021 Ca\n0.500028 0.499977 0.500024 Ca\n-0.000055 0.499979 -0.000037 Mn\n0.500113 0.000021 0.000107 Mn\n0.499941 0.499955 -0.000019 Mn\n0.000099 0.500094 0.500022 Mn\n0.955185 0.698649 0.223021 S\n0.988553 0.270790 0.239794 S\n0.544664 0.276879 0.801334 S\n0.488527 0.739784 0.770773 S\n0.455219 0.723020 0.198652 S\n0.011485 0.729238 0.760203 S\n0.511495 0.260190 0.229257 S\n0.044684 0.301321 0.776889 S\n",
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"volume": 287.66810327148175,
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"formula_full": "Ca2 Mn4 S8",
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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",
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{
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"created_at": "2022-09-04T14:37:17.760469Z",
"updated_at": "2022-09-04T14:37:17.760491Z",
"structure_string": "Mg4 Tc2 O8\n1.0\n6.068848 -0.029663 -0.005892\n3.008736 5.211283 0.000000\n3.021050 1.729984 4.971142\nMg Tc O\n4 2 8\ndirect\n0.011636 0.988365 0.011635 Mg\n0.238366 0.261634 0.238365 Mg\n0.625000 0.125000 0.625000 Mg\n0.625001 0.624999 0.625000 Mg\n0.125001 0.624999 0.625000 Tc\n0.625001 0.625000 0.125000 Tc\n0.378209 0.391729 0.378209 O\n0.374937 0.391788 0.841487 O\n0.378209 0.851852 0.378209 O\n0.841488 0.391788 0.374937 O\n0.408514 0.858210 0.875064 O\n0.875065 0.858211 0.408513 O\n0.871792 0.398147 0.871792 O\n0.871793 0.858270 0.871792 O\n",
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{
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"created_at": "2022-09-04T14:37:17.765257Z",
"updated_at": "2022-09-04T14:37:17.765267Z",
"structure_string": "Na4 Ti2 Cl8\n1.0\n3.714849 0.000000 0.000000\n0.000000 6.924404 -0.000000\n0.000000 -0.000000 12.040286\nNa Ti Cl\n4 2 8\ndirect\n0.000000 0.413498 0.320954 Na\n0.000000 0.586501 0.679046 Na\n0.000000 0.913498 0.179046 Na\n0.000000 0.086502 0.820955 Na\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.256091 0.042674 Cl\n0.500000 0.880668 0.698481 Cl\n0.500000 0.119332 0.301519 Cl\n0.500000 0.380668 0.801519 Cl\n0.500000 0.619331 0.198481 Cl\n0.000000 0.756091 0.457326 Cl\n0.000000 0.243908 0.542674 Cl\n0.000000 0.743908 0.957326 Cl\n",
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{
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"created_at": "2022-09-04T14:37:19.190952Z",
"updated_at": "2022-09-04T14:37:19.190974Z",
"structure_string": "Sr4 Pr2 O8\n1.0\n3.721012 0.000000 0.000000\n0.000000 6.260964 -0.000000\n0.000000 0.000000 10.310360\nSr Pr O\n4 2 8\ndirect\n0.500000 0.064913 0.322062 Sr\n0.500000 0.935086 0.677938 Sr\n0.500000 0.435086 0.822062 Sr\n0.500000 0.564913 0.177938 Sr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.000000 0.152747 0.792594 O\n0.000000 0.847252 0.207406 O\n0.000000 0.652747 0.707406 O\n0.000000 0.347253 0.292594 O\n0.500000 0.262982 0.544080 O\n0.500000 0.737017 0.455920 O\n0.500000 0.237017 0.044080 O\n0.500000 0.762982 0.955920 O\n",
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}
]
}