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{
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"results": [
{
"id": "jvasp-116571",
"created_at": "2022-09-04T14:38:43.073276Z",
"updated_at": "2022-09-04T14:38:43.073301Z",
"structure_string": "Ti6 Ga16 Rh7\n1.0\n7.451477 -0.000000 4.302112\n2.483826 7.025320 4.302112\n-0.000000 -0.000000 8.604224\nTi Ga Rh\n6 16 7\ndirect\n0.699085 0.300915 0.300915 Ti\n0.699085 0.300915 0.699084 Ti\n0.699085 0.699085 0.300914 Ti\n0.300916 0.699085 0.699084 Ti\n0.300916 0.699085 0.300915 Ti\n0.300916 0.300915 0.699084 Ti\n0.646798 0.646798 0.646797 Ga\n0.646798 0.646798 0.059607 Ga\n0.646798 0.059607 0.646797 Ga\n0.059608 0.646798 0.646797 Ga\n0.353203 0.353202 0.353202 Ga\n0.353203 0.353202 0.940392 Ga\n0.353203 0.940393 0.353202 Ga\n0.940393 0.353202 0.353202 Ga\n0.876660 0.876659 0.370022 Ga\n0.876660 0.370023 0.876658 Ga\n0.370024 0.876659 0.876658 Ga\n0.123341 0.123341 0.123341 Ga\n0.123341 0.123341 0.629976 Ga\n0.123341 0.629977 0.123341 Ga\n0.629977 0.123341 0.123341 Ga\n0.876660 0.876659 0.876658 Ga\n0.000000 0.500000 -0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 -0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.500001 0.500000 -0.000001 Rh\n0.000000 0.500000 0.499999 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 29,
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],
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"volume": 450.4226116396236,
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"formula_full": "Ti6 Ga16 Rh7",
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"formula_anonymous": "A6B7C16",
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"spacegroup": 225
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{
"id": "jvasp-112651",
"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Rb",
"Ba",
"Ga",
"Se",
"Cl"
],
"chemical_system": "Ba-Cl-Ga-Rb-Se",
"density": 4.713911844609575,
"density_atomic": 0.03493233350513335,
"volume": 601.1622440543237,
"volume_molar": 17.239445968060046,
"formula_full": "Rb1 Ba3 Ga5 Se10 Cl2",
"formula_reduced": "RbBa3Ga5(Se5Cl)2",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 0.5543614922222223,
"spacegroup": 1
},
{
"id": "jvasp-112909",
"created_at": "2022-09-04T14:38:43.065565Z",
"updated_at": "2022-09-04T14:38:43.065591Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n4.842628 0.035868 1.109265\n-0.085750 5.592185 2.192526\n-0.023895 0.043129 5.266613\nLi Mn Co O\n4 3 1 8\ndirect\n0.253210 0.889547 0.515208 Li\n0.746791 0.110454 0.484791 Li\n0.251201 0.373316 0.507164 Li\n0.748801 0.626685 0.492835 Li\n-0.000000 0.499999 0.000001 Mn\n0.499203 0.246481 -0.000658 Mn\n0.500796 0.753523 0.000655 Mn\n-0.000000 0.000001 -0.000001 Co\n0.122559 0.679083 0.204156 O\n0.877442 0.320918 0.795842 O\n0.630556 0.954470 0.237046 O\n0.369447 0.045528 0.762956 O\n0.133401 0.203175 0.233934 O\n0.866601 0.796828 0.766064 O\n0.640939 0.458254 0.240445 O\n0.359064 0.541748 0.759554 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.427791845644205,
"density_atomic": 0.11241876975203301,
"volume": 142.32498750245978,
"volume_molar": 5.356881927531585,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
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"spacegroup": 2
},
{
"id": "jvasp-112116",
"created_at": "2022-09-04T14:38:43.064504Z",
"updated_at": "2022-09-04T14:38:43.064525Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n4.057142 0.196317 0.482377\n1.391549 4.532208 -0.212011\n-0.359528 0.282863 12.759564\nCd H C O\n1 14 9 4\ndirect\n0.493375 0.269030 0.177079 Cd\n0.121124 0.652768 0.537090 H\n0.260485 0.043001 0.841627 H\n0.857174 0.029099 0.897390 H\n0.054587 0.100713 0.660082 H\n0.644127 0.095093 0.713163 H\n0.715554 0.643794 0.592821 H\n0.825645 0.163162 0.472490 H\n0.547240 0.506455 0.899244 H\n0.145418 0.531245 0.966147 H\n0.338303 0.586484 0.721805 H\n0.928025 0.580241 0.774823 H\n0.518932 0.671814 0.421798 H\n0.366528 0.026968 0.367743 H\n0.426463 0.167046 0.538173 H\n0.394635 0.810359 0.033451 C\n0.301533 0.668195 0.937745 C\n0.115941 0.888694 0.859903 C\n0.078276 0.731278 0.757435 C\n0.675134 0.017624 0.497162 C\n0.863660 0.795962 0.574527 C\n0.589758 0.866703 0.399147 C\n0.891021 0.764317 0.312803 C\n0.903804 0.950084 0.677342 C\n0.280156 0.096073 0.045966 O\n0.102350 0.496460 0.313415 O\n0.932704 0.945114 0.244971 O\n0.591643 0.648358 0.096336 O\n",
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"elements": [
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"H",
"C",
"O"
],
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"density": 2.1339501387616844,
"density_atomic": 0.1204980560043527,
"volume": 232.36889397608678,
"volume_molar": 4.997707813462538,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
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"spacegroup": 1
},
{
"id": "jvasp-116531",
"created_at": "2022-09-04T14:38:43.061531Z",
"updated_at": "2022-09-04T14:38:43.061553Z",
"structure_string": "Li4 Nd4 Ge8\n1.0\n3.959910 -0.000000 0.000000\n0.000000 7.843667 0.000000\n-0.000000 0.000000 10.687647\nLi Nd Ge\n4 4 8\ndirect\n0.250000 0.488979 0.391137 Li\n0.250000 0.988979 0.108863 Li\n0.750000 0.511021 0.608863 Li\n0.750000 0.011021 0.891138 Li\n0.250000 0.137734 0.634831 Nd\n0.250000 0.637734 0.865169 Nd\n0.750000 0.862266 0.365169 Nd\n0.750000 0.362266 0.134831 Nd\n0.250000 0.222620 0.934351 Ge\n0.250000 0.722620 0.565650 Ge\n0.750000 0.777380 0.065650 Ge\n0.750000 0.277380 0.434351 Ge\n0.250000 0.155541 0.314332 Ge\n0.250000 0.655541 0.185668 Ge\n0.750000 0.844460 0.685668 Ge\n0.750000 0.344460 0.814332 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Ge"
],
"chemical_system": "Ge-Li-Nd",
"density": 5.93188910801009,
"density_atomic": 0.04819848843665833,
"volume": 331.96061783196666,
"volume_molar": 12.494459796004184,
"formula_full": "Li4 Nd4 Ge8",
"formula_reduced": "LiNdGe2",
"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-112003",
"created_at": "2022-09-04T14:38:43.061041Z",
"updated_at": "2022-09-04T14:38:43.061060Z",
"structure_string": "H10 C4 N2 O2\n1.0\n4.181854 0.042091 0.555898\n1.427236 4.509437 0.419172\n-0.020391 0.029349 7.199892\nH C N O\n10 4 2 2\ndirect\n0.686442 0.016477 0.633631 H\n0.304815 0.909595 0.486825 H\n0.156819 0.125299 0.280748 H\n0.958369 0.659901 0.092415 H\n0.004958 0.582901 0.437970 H\n0.722251 0.036277 0.142291 H\n0.230956 0.922334 0.841038 H\n0.569179 0.556230 0.658447 H\n0.213087 0.236283 0.967875 H\n0.630002 0.470637 0.901781 H\n0.276610 0.138249 0.829355 C\n0.701272 0.384565 0.759512 C\n0.789349 0.803285 0.199710 C\n0.223961 0.899642 0.349872 C\n0.616624 0.109026 0.762397 N\n0.941728 0.791754 0.372837 N\n0.048317 0.338627 0.701318 O\n0.502827 0.703290 0.233652 O\n",
"nsites": 18,
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"elements": [
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"C",
"N",
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],
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"density": 1.449177261519763,
"density_atomic": 0.1329745529205944,
"volume": 135.36424529848713,
"volume_molar": 4.52879188365921,
"formula_full": "H10 C4 N2 O2",
"formula_reduced": "H5C2NO",
"formula_anonymous": "ABC2D5",
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"spacegroup": 1
},
{
"id": "jvasp-112661",
"created_at": "2022-09-04T14:38:43.060122Z",
"updated_at": "2022-09-04T14:38:43.060156Z",
"structure_string": "Na2 Pr2 Ti4 O12\n1.0\n5.442199 0.000000 0.000000\n0.000000 5.518242 0.000000\n-0.000000 0.000000 7.722368\nNa Pr Ti O\n2 2 4 12\ndirect\n0.499918 0.773439 0.500000 Na\n0.999919 0.226561 -0.000000 Na\n0.010462 0.293081 0.500000 Pr\n0.510462 0.706918 -0.000000 Pr\n0.511072 0.240886 0.752193 Ti\n0.011072 0.759114 0.252192 Ti\n0.511072 0.240886 0.247808 Ti\n0.011072 0.759114 0.747808 Ti\n0.930935 0.738256 0.500000 O\n0.566937 0.236176 0.500000 O\n0.208071 0.038852 0.713968 O\n0.276732 0.534066 0.284373 O\n0.776732 0.465934 0.215627 O\n0.208071 0.038852 0.286032 O\n0.776732 0.465934 0.784373 O\n0.708071 0.961148 0.213968 O\n0.430935 0.261744 -0.000000 O\n0.276732 0.534066 0.715627 O\n0.708071 0.961148 0.786033 O\n0.066937 0.763824 -0.000000 O\n",
"nsites": 20,
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"elements": [
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"Pr",
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"O"
],
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"density": 5.092712572243493,
"density_atomic": 0.08623912502953994,
"volume": 231.91329913365072,
"volume_molar": 6.983072657494154,
"formula_full": "Na2 Pr2 Ti4 O12",
"formula_reduced": "NaPrTi2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.443104651666667,
"spacegroup": 31
},
{
"id": "jvasp-113517",
"created_at": "2022-09-04T14:38:43.058306Z",
"updated_at": "2022-09-04T14:38:43.058326Z",
"structure_string": "Ag2 Cl1\n1.0\n3.127717 0.000000 0.000000\n0.000000 3.119616 0.000000\n0.000000 0.000000 6.872490\nAg Cl\n2 1\ndirect\n-0.033351 0.000000 0.692580 Ag\n-0.033351 0.000000 0.307421 Ag\n0.466702 0.000000 0.000000 Cl\n",
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"volume": 67.05678171436836,
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"formula_full": "Ag2 Cl1",
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"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-113536",
"created_at": "2022-09-04T14:38:43.057321Z",
"updated_at": "2022-09-04T14:38:43.057348Z",
"structure_string": "Sn1 C1 O1\n1.0\n4.021556 -0.000000 -0.000000\n-2.010778 3.482769 0.000000\n-0.000000 -0.000000 3.041807\nSn C O\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Sn\n0.000000 0.000000 0.000000 C\n0.333332 0.666666 0.000000 O\n",
"nsites": 3,
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],
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"volume": 42.60400684251196,
"volume_molar": 8.552244204853672,
"formula_full": "Sn1 C1 O1",
"formula_reduced": "SnCO",
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"spacegroup": 187
},
{
"id": "jvasp-115074",
"created_at": "2022-09-04T14:38:43.055399Z",
"updated_at": "2022-09-04T14:38:43.055424Z",
"structure_string": "Mg1 P1 H1\n1.0\n0.000000 2.888211 2.888211\n2.888211 0.000000 2.888211\n2.888211 2.888211 0.000000\nMg P H\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 P\n0.749999 0.749999 0.749999 H\n",
"nsites": 3,
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"formula_full": "Mg1 P1 H1",
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"spacegroup": 216
},
{
"id": "jvasp-112905",
"created_at": "2022-09-04T14:38:43.055021Z",
"updated_at": "2022-09-04T14:38:43.055048Z",
"structure_string": "Li6 Mn4 O10\n1.0\n4.712348 -0.000047 1.742933\n-0.058998 7.100673 2.455278\n-0.118253 0.000020 4.910606\nLi Mn O\n6 4 10\ndirect\n0.500000 0.800001 0.099999 Li\n0.000000 0.800001 0.600000 Li\n0.500010 0.196444 0.901784 Li\n0.499991 0.403554 0.298217 Li\n0.499996 0.610696 0.694642 Li\n0.500005 0.989302 0.505360 Li\n0.000006 0.993053 0.003466 Mn\n0.000004 0.197214 0.401382 Mn\n-0.000008 0.606948 0.196536 Mn\n-0.000005 0.402785 0.798620 Mn\n0.773768 0.587527 0.956580 O\n0.234327 0.799996 0.873142 O\n0.765674 0.800002 0.326859 O\n0.224615 0.198626 0.658499 O\n0.224618 0.401375 0.057126 O\n0.775381 0.198624 0.142874 O\n0.775387 0.401374 0.541501 O\n0.226224 0.587527 0.455905 O\n0.226234 0.012472 0.243421 O\n0.773776 0.012472 0.744096 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.220978936853461,
"density_atomic": 0.12064452316847016,
"volume": 165.7762779009176,
"volume_molar": 4.991640400941016,
"formula_full": "Li6 Mn4 O10",
"formula_reduced": "Li3Mn2O5",
"formula_anonymous": "A2B3C5",
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"spacegroup": 12
},
{
"id": "jvasp-114654",
"created_at": "2022-09-04T14:38:43.053307Z",
"updated_at": "2022-09-04T14:38:43.053334Z",
"structure_string": "Ga2 Ag2 S2\n1.0\n2.826657 -3.914241 0.000000\n2.826657 3.914241 -0.000000\n0.000000 -0.000000 5.934318\nGa Ag S\n2 2 2\ndirect\n0.351585 0.648418 0.250000 Ga\n0.648418 0.351585 0.750000 Ga\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.246438 0.753564 0.750000 S\n0.753564 0.246438 0.250000 S\n",
"nsites": 6,
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],
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"volume": 131.31716090253093,
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"formula_full": "Ga2 Ag2 S2",
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"formula_anonymous": "ABC",
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"spacegroup": 63
}
]
}