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{
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"results": [
{
"id": "jvasp-30830",
"created_at": "2022-09-04T14:38:33.719623Z",
"updated_at": "2022-09-04T14:38:33.719654Z",
"structure_string": "Be8 Cr4\n1.0\n2.101741 -3.640321 0.000000\n2.101741 3.640321 -0.000000\n-0.000000 -0.000000 6.892198\nBe Cr\n8 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.829995 0.659990 0.250000 Be\n0.170004 0.829995 0.750000 Be\n0.659990 0.829995 0.750000 Be\n0.340010 0.170004 0.250000 Be\n0.829995 0.170004 0.250000 Be\n0.170004 0.340010 0.750000 Be\n0.333333 0.666667 0.061578 Cr\n0.666667 0.333333 0.561578 Cr\n0.666667 0.333333 0.938422 Cr\n0.333333 0.666667 0.438422 Cr\n",
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{
"id": "jvasp-112475",
"created_at": "2022-09-04T14:38:40.578752Z",
"updated_at": "2022-09-04T14:38:40.578780Z",
"structure_string": "Ho4 Ga4 Co4\n1.0\n4.381089 -0.000000 0.000000\n0.000000 6.808293 0.000000\n-0.000000 -0.000000 6.973516\nHo Ga Co\n4 4 4\ndirect\n0.250000 0.304470 0.523229 Ho\n0.250000 0.195529 0.023229 Ho\n0.750000 0.695529 0.476771 Ho\n0.750000 0.804470 0.976772 Ho\n0.250000 0.893498 0.695875 Ga\n0.250000 0.606501 0.195875 Ga\n0.750000 0.106501 0.304126 Ga\n0.750000 0.393499 0.804126 Ga\n0.250000 0.936319 0.344824 Co\n0.250000 0.563680 0.844824 Co\n0.750000 0.063681 0.655176 Co\n0.750000 0.436319 0.155176 Co\n",
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"formula_full": "Ho4 Ga4 Co4",
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"spacegroup": 62
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{
"id": "jvasp-29174",
"created_at": "2022-09-04T14:38:34.449792Z",
"updated_at": "2022-09-04T14:38:34.449809Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n3.291698 -0.000000 -0.000000\n-1.645848 2.850664 0.000025\n-0.000000 0.000266 34.447399\nMo W Se S\n1 3 6 2\ndirect\n0.333233 0.666467 0.095021 Mo\n0.333336 0.666671 0.467011 W\n0.666653 0.333305 0.280914 W\n0.666779 0.333556 0.659974 W\n0.333438 0.666879 0.709147 Se\n0.666568 0.333135 0.046131 Se\n0.666660 0.333319 0.417795 Se\n0.666556 0.333110 0.143958 Se\n0.666671 0.333342 0.516235 Se\n0.333457 0.666915 0.610741 Se\n0.333323 0.666644 0.325693 S\n0.333327 0.666654 0.236129 S\n",
"nsites": 12,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 6.08938245036747,
"density_atomic": 0.037124344644460495,
"volume": 323.23802924802817,
"volume_molar": 16.221540925971855,
"formula_full": "Mo1 W3 Se6 S2",
"formula_reduced": "MoW3(Se3S)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 4.207763008333334,
"spacegroup": 156
},
{
"id": "jvasp-21687",
"created_at": "2022-09-04T14:38:34.238637Z",
"updated_at": "2022-09-04T14:38:34.238656Z",
"structure_string": "Ca2 Ga6 Ni4\n1.0\n5.182414 0.000000 0.000000\n0.000000 6.097272 -1.299989\n0.000000 0.013515 6.234301\nCa Ga Ni\n2 6 4\ndirect\n0.250000 0.345024 0.345024 Ca\n0.749999 0.654976 0.654976 Ca\n0.749999 0.464392 0.096602 Ga\n0.749999 0.096603 0.464392 Ga\n0.250000 0.535608 0.903397 Ga\n0.749999 0.046560 0.046560 Ga\n0.250000 0.953441 0.953440 Ga\n0.250000 0.903398 0.535608 Ga\n0.500000 0.787803 0.212196 Ni\n0.000000 0.787803 0.212196 Ni\n0.000000 0.212197 0.787803 Ni\n0.500000 0.212197 0.787803 Ni\n",
"nsites": 12,
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"elements": [
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"Ga",
"Ni"
],
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"density": 6.178107596001023,
"density_atomic": 0.06088707629203983,
"volume": 197.08615901415584,
"volume_molar": 9.890671595258244,
"formula_full": "Ca2 Ga6 Ni4",
"formula_reduced": "CaGa3Ni2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1132507874999999,
"spacegroup": 63
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{
"id": "jvasp-28827",
"created_at": "2022-09-04T14:38:34.380384Z",
"updated_at": "2022-09-04T14:38:34.380412Z",
"structure_string": "W4 Se2 S6\n1.0\n3.225604 0.000000 0.000000\n-1.612802 2.793531 0.005920\n0.000000 0.065340 30.615741\nW Se S\n4 2 6\ndirect\n0.331949 0.663897 0.068193 W\n0.334444 0.668889 0.476316 W\n0.668211 0.336424 0.271312 W\n0.665292 0.330585 0.687107 W\n0.330796 0.661593 0.743272 Se\n0.333460 0.666922 0.630884 Se\n0.333585 0.667173 0.322399 S\n0.666476 0.332953 0.017132 S\n0.669050 0.338102 0.425235 S\n0.664373 0.328747 0.119288 S\n0.666456 0.332913 0.527393 S\n0.335901 0.671804 0.220217 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 6.534909530920849,
"density_atomic": 0.0434984609275425,
"volume": 275.8718295801082,
"volume_molar": 13.844491578751194,
"formula_full": "W4 Se2 S6",
"formula_reduced": "W2SeS3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 4.126377227777778,
"spacegroup": 156
},
{
"id": "jvasp-59705",
"created_at": "2022-09-04T14:38:33.784550Z",
"updated_at": "2022-09-04T14:38:33.784570Z",
"structure_string": "Tb4 Mn4 Ge4\n1.0\n4.133028 0.000000 0.000000\n-0.000000 7.095945 0.000000\n0.000000 0.000000 7.830024\nTb Mn Ge\n4 4 4\ndirect\n0.250000 0.518160 0.184213 Tb\n0.750000 0.481841 0.815787 Tb\n0.250000 0.018160 0.315787 Tb\n0.750000 0.981841 0.684213 Tb\n0.750000 0.366377 0.443704 Mn\n0.250000 0.133624 0.943704 Mn\n0.750000 0.866377 0.056296 Mn\n0.250000 0.633624 0.556295 Mn\n0.250000 0.277244 0.615151 Ge\n0.750000 0.222756 0.115151 Ge\n0.250000 0.777244 0.884848 Ge\n0.750000 0.722757 0.384849 Ge\n",
"nsites": 12,
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"elements": [
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"Mn",
"Ge"
],
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"density": 8.28699696950931,
"density_atomic": 0.052256409295245616,
"volume": 229.63690314427674,
"volume_molar": 11.524214620211009,
"formula_full": "Tb4 Mn4 Ge4",
"formula_reduced": "TbMnGe",
"formula_anonymous": "ABC",
"energy_above_hull": 1.7615971971264364,
"spacegroup": 62
},
{
"id": "jvasp-11084",
"created_at": "2022-09-04T14:38:33.669858Z",
"updated_at": "2022-09-04T14:38:33.669884Z",
"structure_string": "K4 Ti2 O6\n1.0\n5.478603 0.000000 0.000000\n0.000000 5.724110 -2.147976\n-0.000000 0.011034 6.113845\nK Ti O\n4 2 6\ndirect\n0.250000 0.486758 0.811672 K\n0.250000 0.811672 0.486759 K\n0.750000 0.513241 0.188327 K\n0.750000 0.188327 0.513241 K\n0.750000 0.914281 0.914282 Ti\n0.250000 0.085718 0.085718 Ti\n0.750000 0.659688 0.659688 O\n0.250000 0.340312 0.340312 O\n0.500000 0.127272 0.872727 O\n0.000000 0.872727 0.127273 O\n0.000000 0.127272 0.872727 O\n0.500000 0.872727 0.127273 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "K-O-Ti",
"density": 3.0129804728804928,
"density_atomic": 0.06254534603602194,
"volume": 191.86079797350234,
"volume_molar": 9.628439431019615,
"formula_full": "K4 Ti2 O6",
"formula_reduced": "K2TiO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.2602858055555552,
"spacegroup": 63
},
{
"id": "jvasp-10112",
"created_at": "2022-09-04T14:38:33.723242Z",
"updated_at": "2022-09-04T14:38:33.723270Z",
"structure_string": "Mg4 Cu4 P4\n1.0\n3.853653 -0.000000 0.000000\n-0.000000 6.560405 0.000000\n0.000000 0.000000 7.174810\nMg Cu P\n4 4 4\ndirect\n0.749999 0.466274 0.680543 Mg\n0.250000 0.533725 0.319457 Mg\n0.749999 0.966274 0.819457 Mg\n0.250000 0.033725 0.180543 Mg\n0.250000 0.124810 0.561862 Cu\n0.250000 0.624809 0.938138 Cu\n0.749999 0.375190 0.061862 Cu\n0.749999 0.875190 0.438138 Cu\n0.749999 0.249828 0.378143 P\n0.250000 0.250172 0.878143 P\n0.250000 0.750171 0.621857 P\n0.749999 0.749827 0.121857 P\n",
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"P"
],
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"density_atomic": 0.0661557479757463,
"volume": 181.39013414827357,
"volume_molar": 9.102974335968218,
"formula_full": "Mg4 Cu4 P4",
"formula_reduced": "MgCuP",
"formula_anonymous": "ABC",
"energy_above_hull": 0.348815,
"spacegroup": 62
},
{
"id": "jvasp-116703",
"created_at": "2022-09-04T14:38:44.305239Z",
"updated_at": "2022-09-04T14:38:44.305266Z",
"structure_string": "Dy4 Cd1 Se7\n1.0\n6.681569 -0.008217 1.751801\n5.498297 3.796336 1.751801\n0.056240 0.017492 12.159036\nDy Cd Se\n4 1 7\ndirect\n0.701307 0.701307 0.189638 Dy\n0.315900 0.315900 0.789416 Dy\n0.007113 0.007113 0.003465 Dy\n0.110867 0.110866 0.571047 Dy\n0.880973 0.880973 0.420645 Cd\n0.735691 0.735690 0.645340 Se\n0.254182 0.254181 0.348362 Se\n0.345407 0.345407 0.045369 Se\n0.667184 0.667184 0.944854 Se\n0.039445 0.039445 0.221198 Se\n0.967209 0.967209 0.788745 Se\n0.474724 0.474724 0.531923 Se\n",
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],
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"volume": 308.5580471662994,
"volume_molar": 15.484833272218118,
"formula_full": "Dy4 Cd1 Se7",
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"formula_anonymous": "AB4C7",
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"spacegroup": 8
},
{
"id": "jvasp-47737",
"created_at": "2022-09-04T14:38:34.229470Z",
"updated_at": "2022-09-04T14:38:34.229496Z",
"structure_string": "Bi4 O4 F4\n1.0\n0.000000 5.798048 0.015803\n5.850257 0.000000 0.000000\n0.000000 -0.682755 -6.026717\nBi O F\n4 4 4\ndirect\n0.756526 0.542363 0.302008 Bi\n0.756526 0.957638 0.802009 Bi\n0.243474 0.042362 0.197992 Bi\n0.243474 0.457638 0.697993 Bi\n0.928349 0.822369 0.124236 O\n0.928348 0.677631 0.624236 O\n0.071651 0.322369 0.375765 O\n0.071651 0.177631 0.875765 O\n0.560339 0.244799 0.022758 F\n0.560338 0.255202 0.522758 F\n0.439661 0.744799 0.477243 F\n0.439661 0.755202 0.977243 F\n",
"nsites": 12,
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"density_atomic": 0.058718887138032486,
"volume": 204.36354612428522,
"volume_molar": 10.255883674776651,
"formula_full": "Bi4 O4 F4",
"formula_reduced": "BiOF",
"formula_anonymous": "ABC",
"energy_above_hull": 0.2860626941666668,
"spacegroup": 14
},
{
"id": "jvasp-20990",
"created_at": "2022-09-04T14:38:39.043120Z",
"updated_at": "2022-09-04T14:38:39.043145Z",
"structure_string": "Sb4 Pd4 Se4\n1.0\n6.429814 -0.000000 -0.000000\n0.000000 6.429814 -0.000000\n0.000000 -0.000000 6.429814\nSb Pd Se\n4 4 4\ndirect\n0.873400 0.626600 0.373400 Sb\n0.373400 0.873400 0.626600 Sb\n0.126600 0.126600 0.126600 Sb\n0.626600 0.373400 0.873400 Sb\n0.747131 0.247132 0.252868 Pd\n0.247132 0.252868 0.747131 Pd\n0.252868 0.747131 0.247132 Pd\n0.752868 0.752868 0.752868 Pd\n0.367962 0.367962 0.367962 Se\n0.132037 0.632037 0.867962 Se\n0.867962 0.132037 0.632037 Se\n0.632037 0.867962 0.132037 Se\n",
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],
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"volume": 265.8246372131504,
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"formula_full": "Sb4 Pd4 Se4",
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"spacegroup": 198
},
{
"id": "jvasp-57276",
"created_at": "2022-09-04T14:38:34.329495Z",
"updated_at": "2022-09-04T14:38:34.329520Z",
"structure_string": "Si4 O8\n1.0\n4.820529 -0.003402 1.560058\n1.598101 6.420980 1.997864\n0.005035 -0.291411 6.905753\nSi O\n4 8\ndirect\n0.350897 0.949218 0.742519 Si\n0.649102 0.050783 0.257480 Si\n0.850897 0.742520 0.949217 Si\n0.149102 0.257480 0.050782 Si\n0.926161 0.137893 0.227222 O\n0.750000 0.838988 0.161012 O\n0.249999 0.161013 0.838987 O\n-0.000000 0.500000 -0.000000 O\n0.573837 0.772778 0.862107 O\n0.073837 0.862107 0.772777 O\n0.500000 0.000000 0.500000 O\n0.426161 0.227222 0.137893 O\n",
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"elements": [
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"volume": 215.81751857955223,
"volume_molar": 10.830695627999823,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
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"spacegroup": 15
}
]
}