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{
"id": "jvasp-47552",
"created_at": "2022-09-04T14:36:35.036654Z",
"updated_at": "2022-09-04T14:36:35.036669Z",
"structure_string": "Li2 V2 Si2 O8\n1.0\n-0.000000 3.897442 3.897442\n4.197291 -0.091294 3.988737\n4.197291 3.988737 -0.091294\nLi V Si O\n2 2 2 8\ndirect\n0.006042 0.993960 0.993960 Li\n0.243960 0.256040 0.256040 Li\n0.625001 0.625000 0.125000 V\n0.625001 0.125000 0.625000 V\n0.625001 0.625000 0.625000 Si\n0.125001 0.625000 0.625000 Si\n0.831157 0.411425 0.411425 O\n0.345993 0.411425 0.411425 O\n0.380316 0.830594 0.408776 O\n0.869686 0.841224 0.419406 O\n0.869686 0.419406 0.841224 O\n0.380316 0.408776 0.830594 O\n0.418845 0.838574 0.838574 O\n0.904009 0.838574 0.838574 O\n",
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"formula_full": "Li2 V2 Si2 O8",
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{
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"updated_at": "2022-09-04T14:36:38.470869Z",
"structure_string": "Sr1 Nd1 Al1 O4\n1.0\n3.612935 0.005783 -5.719809\n-0.297677 3.600655 -5.719809\n-0.005316 -0.005783 6.765314\nSr Nd Al O\n1 1 1 4\ndirect\n0.643772 0.643774 -0.000001 Sr\n0.359447 0.359448 -0.000001 Nd\n0.004276 0.004276 -0.000000 Al\n0.838927 0.838929 -0.000001 O\n0.165409 0.165409 -0.000000 O\n0.994080 0.494082 0.499998 O\n0.494080 0.994083 0.499999 O\n",
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"volume": 87.78249787091194,
"volume_molar": 7.551979406329029,
"formula_full": "Sr1 Nd1 Al1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-86014",
"created_at": "2022-09-04T14:36:20.528861Z",
"updated_at": "2022-09-04T14:36:20.528894Z",
"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.140417 0.000000 -1.971804\n0.000000 6.612869 0.000000\n-0.016940 0.000000 8.534699\nK Eu Si S\n2 2 2 8\ndirect\n0.772367 0.693698 0.065778 K\n0.227633 0.193698 0.934223 K\n0.270653 0.210641 0.448845 Eu\n0.729348 0.710641 0.551156 Eu\n0.282882 0.677881 0.681721 Si\n0.717118 0.177881 0.318279 Si\n0.914360 0.129333 0.567664 S\n0.087218 0.677740 0.839367 S\n0.477582 0.942533 0.272040 S\n0.518768 0.443743 0.288522 S\n0.085641 0.629333 0.432336 S\n0.481232 0.943743 0.711478 S\n0.912783 0.177740 0.160634 S\n0.522418 0.442533 0.727960 S\n",
"nsites": 14,
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"elements": [
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"Si",
"S"
],
"chemical_system": "Eu-K-S-Si",
"density": 3.331344593507054,
"density_atomic": 0.04042303669741491,
"volume": 346.33716671996865,
"volume_molar": 14.897794060051705,
"formula_full": "K2 Eu2 Si2 S8",
"formula_reduced": "KEuSiS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
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{
"id": "jvasp-99558",
"created_at": "2022-09-04T14:36:38.222650Z",
"updated_at": "2022-09-04T14:36:38.222673Z",
"structure_string": "Ca1 Nd1 Cr1 O4\n1.0\n3.677351 0.025698 -5.491796\n-0.318344 3.663636 -5.491796\n-0.023397 -0.025698 6.609250\nCa Nd Cr O\n1 1 1 4\ndirect\n0.641828 0.641829 0.000000 Ca\n0.359681 0.359681 0.000000 Nd\n0.006911 0.006911 0.000000 Cr\n0.995719 0.495720 0.499999 O\n0.495720 0.995720 0.500000 O\n0.830597 0.830598 0.000001 O\n0.169544 0.169544 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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"Nd",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Nd-O",
"density": 5.662621814983701,
"density_atomic": 0.07948613052479522,
"volume": 88.0656782986359,
"volume_molar": 7.576341583418039,
"formula_full": "Ca1 Nd1 Cr1 O4",
"formula_reduced": "CaNdCrO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.120890474285715,
"spacegroup": 107
},
{
"id": "jvasp-100026",
"created_at": "2022-09-04T14:36:35.434064Z",
"updated_at": "2022-09-04T14:36:35.434084Z",
"structure_string": "Ca1 La1 Ga1 O4\n1.0\n3.689781 0.033145 -5.703715\n-0.293961 3.678202 -5.703715\n-0.030327 -0.033145 6.793079\nCa La Ga O\n1 1 1 4\ndirect\n0.641818 0.641817 -0.000002 Ca\n0.356565 0.356565 -0.000001 La\n0.012203 0.012203 -0.000000 Ga\n0.997331 0.497330 0.499998 O\n0.497331 0.997331 0.499998 O\n0.825179 0.825178 -0.000003 O\n0.169568 0.169567 -0.000001 O\n",
"nsites": 7,
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"elements": [
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"Ga",
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],
"chemical_system": "Ca-Ga-La-O",
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"volume_molar": 7.818165929046779,
"formula_full": "Ca1 La1 Ga1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-100631",
"created_at": "2022-09-04T14:36:39.051869Z",
"updated_at": "2022-09-04T14:36:39.051881Z",
"structure_string": "Zn1 In1 Ga1 O4\n1.0\n3.290529 0.003233 8.283759\n1.587662 2.882173 8.283759\n0.005466 0.003233 8.913373\nZn In Ga O\n1 1 1 4\ndirect\n0.219054 0.219053 0.219054 Zn\n0.003131 0.003131 0.003131 In\n0.787006 0.787001 0.787004 Ga\n0.295275 0.295273 0.295274 O\n0.711239 0.711235 0.711238 O\n0.120831 0.120830 0.120831 O\n0.863473 0.863468 0.863471 O\n",
"nsites": 7,
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"elements": [
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"O"
],
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"density": 6.18328082640887,
"density_atomic": 0.08302535600105897,
"volume": 84.31159271284204,
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"formula_full": "Zn1 In1 Ga1 O4",
"formula_reduced": "ZnInGaO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 160
},
{
"id": "jvasp-50610",
"created_at": "2022-09-04T14:36:36.111893Z",
"updated_at": "2022-09-04T14:36:36.111924Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.178085 0.000000 0.000000\n0.000000 7.930359 0.000000\n0.000000 0.000000 8.400228\nLi Si Bi O\n4 4 4 16\ndirect\n0.969225 0.798870 0.084836 Li\n0.969225 0.298870 0.415164 Li\n0.469226 0.701131 0.584836 Li\n0.469226 0.201131 0.915164 Li\n0.987527 0.241940 0.068972 Si\n0.987527 0.741940 0.431028 Si\n0.487527 0.258060 0.568972 Si\n0.487527 0.758060 0.931028 Si\n0.958658 0.510511 0.747763 Bi\n0.958658 0.010511 0.752237 Bi\n0.458659 0.989490 0.247763 Bi\n0.458659 0.489489 0.252237 Bi\n0.597923 0.953457 0.920829 O\n0.292680 0.716472 0.784080 O\n0.292680 0.216472 0.715920 O\n0.597923 0.453457 0.579172 O\n0.746754 0.135212 0.555781 O\n0.830567 0.759081 0.603658 O\n0.330568 0.240919 0.396342 O\n0.246754 0.364788 0.055780 O\n0.097923 0.546543 0.420829 O\n0.792680 0.783528 0.284080 O\n0.792680 0.283528 0.215920 O\n0.097923 0.046543 0.079171 O\n0.746754 0.635212 0.944220 O\n0.330568 0.740919 0.103658 O\n0.246754 0.864789 0.444220 O\n0.830567 0.259081 0.896342 O\n",
"nsites": 28,
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"elements": [
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"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 5.930796921328114,
"density_atomic": 0.08117175471166391,
"volume": 344.94757566176605,
"volume_molar": 7.419010198056806,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-86627",
"created_at": "2022-09-04T14:36:21.572496Z",
"updated_at": "2022-09-04T14:36:21.572530Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528270 0.016860 -0.000000\n-2.348910 5.004464 -0.000000\n-0.000000 -0.000000 7.129771\nNa Ca V O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.819257 0.180743 0.250000 Ca\n0.180743 0.819256 0.750000 Ca\n0.144915 0.855084 0.250000 V\n0.855085 0.144915 0.750000 V\n0.258873 0.199824 0.250000 O\n0.252539 0.747461 0.053666 O\n0.800176 0.741126 0.250000 O\n0.747461 0.252539 0.553666 O\n0.199824 0.258873 0.750000 O\n0.252539 0.747461 0.446334 O\n0.747461 0.252539 0.946334 O\n0.741127 0.800175 0.750000 O\n",
"nsites": 14,
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"elements": [
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"V",
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],
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"density": 2.992762347086098,
"density_atomic": 0.07087358671131691,
"volume": 197.53480315628664,
"volume_molar": 8.497017068614646,
"formula_full": "Na2 Ca2 V2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-100542",
"created_at": "2022-09-04T14:36:35.323324Z",
"updated_at": "2022-09-04T14:36:35.323346Z",
"structure_string": "Sr1 Ce1 Al1 O4\n1.0\n3.605851 0.000781 -5.729004\n-0.299479 3.593393 -5.729004\n-0.000718 -0.000781 6.769317\nSr Ce Al O\n1 1 1 4\ndirect\n0.643904 0.643904 -0.000000 Sr\n0.356674 0.356674 1.000000 Ce\n0.003600 0.003600 -0.000000 Al\n0.995064 0.495065 0.500000 O\n0.495064 0.995064 0.500000 O\n0.839640 0.839639 -0.000000 O\n0.166050 0.166050 1.000000 O\n",
"nsites": 7,
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"elements": [
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"density": 6.0359595598509825,
"density_atomic": 0.07983486063550382,
"volume": 87.6809947969896,
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"formula_full": "Sr1 Ce1 Al1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-52369",
"created_at": "2022-09-04T14:36:21.611882Z",
"updated_at": "2022-09-04T14:36:21.611892Z",
"structure_string": "Li1 Sn1 P1 O4\n1.0\n-0.000000 5.252996 -0.000000\n5.252996 0.000000 -0.000000\n2.626498 2.626498 -3.745146\nLi Sn P O\n1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Sn\n0.750001 0.250000 0.500001 P\n0.073812 0.234666 0.267967 O\n0.765334 0.341778 0.732034 O\n0.658222 0.497368 0.267967 O\n0.502633 0.926189 0.732034 O\n",
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"elements": [
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],
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"density": 3.5449958762191014,
"density_atomic": 0.06773531378161919,
"volume": 103.34343504435844,
"volume_molar": 8.89069589227205,
"formula_full": "Li1 Sn1 P1 O4",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-102337",
"created_at": "2022-09-04T14:36:36.588403Z",
"updated_at": "2022-09-04T14:36:36.588432Z",
"structure_string": "In1 Ag1 Ge1 Se4\n1.0\n5.282550 0.019702 -4.439303\n-1.134054 5.159423 -4.439303\n-0.015782 -0.019702 6.900181\nIn Ag Ge Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.250001 0.750000 0.500001 Ag\n0.750000 0.250000 0.500000 Ge\n0.082629 0.121254 0.436705 Se\n0.684549 0.645924 0.563296 Se\n0.354077 0.917371 0.038625 Se\n0.878746 0.315451 0.961376 Se\n",
"nsites": 7,
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],
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"density": 5.418491082470183,
"density_atomic": 0.037373861989916546,
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"formula_full": "In1 Ag1 Ge1 Se4",
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{
"id": "jvasp-42171",
"created_at": "2022-09-04T14:36:39.397533Z",
"updated_at": "2022-09-04T14:36:39.397548Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n4.882162 0.000000 0.000000\n0.000000 6.298709 0.000000\n0.000000 0.000000 8.986213\nLi Mn Si O\n4 4 4 16\ndirect\n0.465512 0.250000 0.835863 Li\n0.034488 0.250000 0.335863 Li\n0.965511 0.750000 0.664137 Li\n0.534488 0.750000 0.164137 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.034352 0.750000 0.319852 Si\n0.465648 0.750000 0.819852 Si\n0.534351 0.250000 0.180148 Si\n0.965648 0.250000 0.680147 Si\n0.103916 0.750000 0.134724 O\n0.709609 0.750000 0.365972 O\n0.396084 0.750000 0.634724 O\n0.790391 0.750000 0.865972 O\n0.185979 0.534889 0.381992 O\n0.314021 0.534889 0.881992 O\n0.685978 0.465112 0.118008 O\n0.685978 0.034889 0.118008 O\n0.603916 0.250000 0.365276 O\n0.209609 0.250000 0.134027 O\n0.290391 0.250000 0.634027 O\n0.896083 0.250000 0.865275 O\n0.314021 0.965112 0.881992 O\n0.814021 0.034889 0.618008 O\n0.814021 0.465112 0.618008 O\n0.185979 0.965112 0.381992 O\n",
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"elements": [
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"O"
],
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"density": 3.700689116404665,
"density_atomic": 0.10132522863320303,
"volume": 276.3378911421942,
"volume_molar": 5.943377420642324,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.545388548768473,
"spacegroup": 62
}
]
}