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{
"id": "jvasp-119166",
"created_at": "2022-09-04T14:38:51.862133Z",
"updated_at": "2022-09-04T14:38:51.862160Z",
"structure_string": "Mo6 Se4 S4\n1.0\n6.576512 -0.087911 -0.203118\n-0.287198 6.550719 -0.231872\n-0.018846 -0.039118 6.588522\nMo Se S\n6 4 4\ndirect\n0.589385 0.458546 0.773615 Mo\n0.452739 0.774308 0.590031 Mo\n0.790727 0.603022 0.447642 Mo\n0.411607 0.546118 0.220755 Mo\n0.543693 0.221317 0.409732 Mo\n0.206669 0.407410 0.550042 Mo\n0.752539 0.379687 0.121364 Se\n0.365812 0.124242 0.750363 Se\n0.800201 0.805665 0.787164 Se\n0.200358 0.197314 0.214384 Se\n0.858573 0.279714 0.606534 S\n0.269708 0.607479 0.870448 S\n0.617761 0.869270 0.272437 S\n0.140219 0.725907 0.385486 S\n",
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"formula_full": "Mo6 Se4 S4",
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{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
"nsites": 7,
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"volume": 155.27253734577081,
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"formula_full": "Ti3 Te2 Se2",
"formula_reduced": "Ti3(TeSe)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
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{
"id": "jvasp-109194",
"created_at": "2022-09-04T14:38:26.908982Z",
"updated_at": "2022-09-04T14:38:26.909001Z",
"structure_string": "Cr3 Te2 Se2\n1.0\n6.389627 -0.002309 3.108755\n5.209025 3.700459 3.108755\n-0.001999 -0.000637 6.642084\nCr Te Se\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.261434 0.261432 0.774749 Cr\n0.738568 0.738567 0.225249 Cr\n0.370399 0.370398 0.301473 Te\n0.629603 0.629601 0.698524 Te\n0.127217 0.127217 0.192348 Se\n0.872784 0.872782 0.807650 Se\n",
"nsites": 7,
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"elements": [
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"Te",
"Se"
],
"chemical_system": "Cr-Se-Te",
"density": 6.013365909542588,
"density_atomic": 0.04454219903806677,
"volume": 157.1543424252054,
"volume_molar": 13.520079587568956,
"formula_full": "Cr3 Te2 Se2",
"formula_reduced": "Cr3(TeSe)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 3.04740920952381,
"spacegroup": 12
},
{
"id": "jvasp-52372",
"created_at": "2022-09-04T14:36:33.290650Z",
"updated_at": "2022-09-04T14:36:33.290683Z",
"structure_string": "K4 Mg4 O6\n1.0\n0.000000 5.899884 -0.010319\n6.233598 0.000000 0.000000\n0.000000 -2.571395 -5.792291\nK Mg O\n4 4 6\ndirect\n0.179497 0.370826 0.927901 K\n0.820501 0.870826 0.572099 K\n0.179498 0.129174 0.427901 K\n0.820501 0.629174 0.072099 K\n0.336762 0.607694 0.575632 Mg\n0.336763 0.892306 0.075633 Mg\n0.663236 0.107694 0.924367 Mg\n0.663236 0.392306 0.424368 Mg\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.416478 0.858346 0.793615 O\n0.583520 0.358346 0.706385 O\n0.416478 0.641655 0.293615 O\n0.583521 0.141655 0.206385 O\n",
"nsites": 14,
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"elements": [
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"Mg",
"O"
],
"chemical_system": "K-Mg-O",
"density": 2.7230946306908894,
"density_atomic": 0.06566868542592363,
"volume": 213.1914155003521,
"volume_molar": 9.170490806905473,
"formula_full": "K4 Mg4 O6",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.277324942857143,
"spacegroup": 14
},
{
"id": "jvasp-24628",
"created_at": "2022-09-04T14:37:18.173195Z",
"updated_at": "2022-09-04T14:37:18.173205Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n7.499708 -0.000000 -2.651548\n-3.749854 6.494937 -2.651548\n0.000000 0.000000 7.954642\nHg Se Cl\n6 4 4\ndirect\n0.750001 0.940205 0.190205 Hg\n0.309795 0.250000 0.559795 Hg\n0.559795 0.309795 0.250000 Hg\n0.190206 0.750000 0.940205 Hg\n0.940205 0.190205 0.750000 Hg\n0.250000 0.559795 0.309795 Hg\n0.947195 0.500000 -0.000000 Se\n0.500000 -0.000000 0.947194 Se\n0.552806 0.552806 0.552806 Se\n0.000001 0.947195 0.500000 Se\n0.468501 0.500000 -0.000000 Cl\n0.500000 -0.000000 0.468500 Cl\n0.000000 0.468500 0.500000 Cl\n0.031500 0.031500 0.031500 Cl\n",
"nsites": 14,
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"elements": [
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"Cl"
],
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"density": 7.119163909767298,
"density_atomic": 0.03613167535247284,
"volume": 387.4716537062499,
"volume_molar": 16.667205993778666,
"formula_full": "Hg6 Se4 Cl4",
"formula_reduced": "Hg3(SeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
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{
"id": "jvasp-18251",
"created_at": "2022-09-04T14:38:11.725212Z",
"updated_at": "2022-09-04T14:38:11.725239Z",
"structure_string": "Ni3 Pb2 S2\n1.0\n4.895234 -0.023031 2.757033\n1.600769 4.626164 2.757033\n-0.032502 -0.023031 5.618140\nNi Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.727617 0.727617 0.727617 S\n0.272382 0.272382 0.272382 S\n",
"nsites": 7,
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"elements": [
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"Pb",
"S"
],
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"density": 8.48810845803849,
"density_atomic": 0.054660939833634424,
"volume": 128.06219617344928,
"volume_molar": 11.017265305589214,
"formula_full": "Ni3 Pb2 S2",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1527084057142858,
"spacegroup": 166
},
{
"id": "jvasp-16126",
"created_at": "2022-09-04T14:36:43.665258Z",
"updated_at": "2022-09-04T14:36:43.665276Z",
"structure_string": "Y2 Al3 Si2\n1.0\n4.060429 0.000000 -0.000000\n-2.030214 5.022469 -0.996421\n-0.000000 0.022390 6.661954\nY Al Si\n2 3 2\ndirect\n0.380403 0.760804 0.678825 Y\n0.619598 0.239196 0.321175 Y\n0.694599 0.389197 0.866233 Al\n0.000000 0.000000 0.000000 Al\n0.305402 0.610803 0.133767 Al\n0.906576 0.813148 0.360822 Si\n0.093426 0.186852 0.639178 Si\n",
"nsites": 7,
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"elements": [
"Y",
"Al",
"Si"
],
"chemical_system": "Al-Si-Y",
"density": 3.846618662583993,
"density_atomic": 0.05148938982856668,
"volume": 135.95033895927722,
"volume_molar": 11.695886822606848,
"formula_full": "Y2 Al3 Si2",
"formula_reduced": "Y2Al3Si2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
"id": "jvasp-49856",
"created_at": "2022-09-04T14:36:54.243676Z",
"updated_at": "2022-09-04T14:36:54.243712Z",
"structure_string": "K4 Be4 O6\n1.0\n0.000000 4.968961 -0.002447\n7.950325 0.000000 0.000000\n0.000000 -2.727981 -5.656789\nK Be O\n4 4 6\ndirect\n0.216673 0.351025 0.929705 K\n0.216673 0.148976 0.429705 K\n0.783328 0.851025 0.570295 K\n0.783327 0.648976 0.070295 K\n0.304316 0.513117 0.505780 Be\n0.695684 0.013117 0.994221 Be\n0.304316 0.986883 0.005780 Be\n0.695684 0.486883 0.494221 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.392487 0.939896 0.799384 O\n0.607513 0.439896 0.700617 O\n0.392487 0.560105 0.299383 O\n0.607513 0.060104 0.200617 O\n",
"nsites": 14,
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"elements": [
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"Be",
"O"
],
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"density": 2.142784467155768,
"density_atomic": 0.0626331794490857,
"volume": 223.52369978887234,
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"formula_full": "K4 Be4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-37489",
"created_at": "2022-09-04T14:38:05.382429Z",
"updated_at": "2022-09-04T14:38:05.382456Z",
"structure_string": "Yb2 Cr2 C3\n1.0\n-3.564649 -0.000964 0.000965\n1.781138 5.078330 0.012824\n-0.002703 -1.496042 -5.288942\nYb Cr C\n2 2 3\ndirect\n0.400463 0.800691 0.185813 Yb\n0.599537 0.199311 0.814189 Yb\n0.157991 0.315907 0.401395 Cr\n0.842009 0.684095 0.598606 Cr\n-0.000000 0.000000 0.500000 C\n0.687157 0.374121 0.293259 C\n0.312843 0.625881 0.706743 C\n",
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"density": 8.437916571425506,
"density_atomic": 0.07317364798516478,
"volume": 95.66285394735519,
"volume_molar": 8.22993102820421,
"formula_full": "Yb2 Cr2 C3",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 12
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{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
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"elements": [
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"density_atomic": 0.032222959847103196,
"volume": 434.47281275306506,
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"formula_full": "Ba6 Br4 O4",
"formula_reduced": "Ba3(BrO)2",
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{
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"created_at": "2022-09-04T14:37:05.454282Z",
"updated_at": "2022-09-04T14:37:05.454301Z",
"structure_string": "Na8 S8 O12\n1.0\n0.000000 6.389435 -0.028187\n8.096402 0.000000 0.000000\n0.000000 -1.041279 -8.429366\nNa S O\n8 8 12\ndirect\n0.876802 0.194544 0.452385 Na\n0.623197 0.694544 0.547617 Na\n0.296979 0.626054 0.083738 Na\n0.376802 0.305455 0.452384 Na\n0.796979 0.873946 0.083738 Na\n0.703020 0.373946 0.916263 Na\n0.203021 0.126054 0.916263 Na\n0.123197 0.805455 0.547616 Na\n0.700276 0.046727 0.733379 S\n0.528602 0.107393 0.209632 S\n0.471397 0.892606 0.790369 S\n0.971397 0.607393 0.790369 S\n0.299723 0.953272 0.266622 S\n0.200276 0.453272 0.733379 S\n0.799723 0.546727 0.266622 S\n0.028602 0.392607 0.209632 S\n0.163199 0.914255 0.116649 O\n0.663198 0.585744 0.116649 O\n0.820622 0.961802 0.617917 O\n0.320623 0.538198 0.617917 O\n0.179377 0.038198 0.382084 O\n0.389021 0.797224 0.336663 O\n0.679377 0.461802 0.382084 O\n0.110979 0.297224 0.663338 O\n0.610979 0.202776 0.663338 O\n0.836801 0.085744 0.883352 O\n0.336801 0.414256 0.883352 O\n0.889020 0.702776 0.336663 O\n",
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{
"id": "jvasp-50442",
"created_at": "2022-09-04T14:37:18.105482Z",
"updated_at": "2022-09-04T14:37:18.105492Z",
"structure_string": "K4 Sr4 O6\n1.0\n0.000000 7.067478 0.017058\n7.113789 0.000000 0.000000\n0.000000 -3.426015 -6.241302\nK Sr O\n4 4 6\ndirect\n0.902783 0.345334 0.115886 K\n0.402783 0.154666 0.115887 K\n0.597216 0.845334 0.884113 K\n0.097216 0.654666 0.884113 K\n0.581334 0.621865 0.341345 Sr\n0.918665 0.121865 0.658654 Sr\n0.081334 0.878135 0.341345 Sr\n0.418665 0.378135 0.658654 Sr\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.736481 0.923099 0.342472 O\n0.763518 0.423099 0.657527 O\n0.236481 0.576901 0.342473 O\n0.263518 0.076901 0.657527 O\n",
"nsites": 14,
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],
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"density": 3.1945347093753904,
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"volume": 313.3753782444432,
"volume_molar": 13.479933132187705,
"formula_full": "K4 Sr4 O6",
"formula_reduced": "K2Sr2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.383601302857143,
"spacegroup": 14
}
]
}