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{
"id": "jvasp-119264",
"created_at": "2022-09-04T14:38:28.818328Z",
"updated_at": "2022-09-04T14:38:28.818356Z",
"structure_string": "Sr2 Y2 Co2 O8\n1.0\n3.584498 0.004411 -1.059301\n-0.636030 7.139522 -2.122864\n-0.008174 -0.004901 6.566946\nSr Y Co O\n2 2 2 8\ndirect\n0.643359 0.321681 0.286725 Sr\n0.643379 0.821677 0.286717 Sr\n0.363333 0.681613 0.726505 Y\n0.363180 0.181607 0.726512 Y\n0.007168 0.003586 0.014326 Co\n0.007151 0.503583 0.014313 Co\n0.840723 0.420404 0.681483 O\n0.840758 0.920382 0.681487 O\n0.174129 0.587056 0.348230 O\n0.174103 0.087060 0.348245 O\n0.485677 0.492824 0.971358 O\n0.485690 0.992836 0.971378 O\n0.985753 0.742847 0.971375 O\n0.985609 0.242841 0.971356 O\n",
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{
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"structure_string": "Li2 Fe2 Si2 O8\n1.0\n4.993035 -0.002558 -0.000209\n0.004260 5.530386 -0.001235\n0.070570 0.002301 6.082391\nLi Fe Si O\n2 2 2 8\ndirect\n0.010637 0.333685 0.749588 Li\n0.510856 0.666105 0.249626 Li\n0.009985 0.832431 0.998848 Fe\n0.509843 0.167335 0.498768 Fe\n0.005870 0.830767 0.501381 Si\n0.505804 0.169017 0.001301 Si\n0.139578 0.104229 0.521619 O\n0.121720 0.703446 0.273419 O\n0.075869 0.673132 0.724030 O\n0.177853 0.137544 0.981338 O\n0.639679 0.895557 0.021613 O\n0.575774 0.326618 0.223914 O\n0.621537 0.296337 0.773288 O\n0.677902 0.862223 0.481354 O\n",
"nsites": 14,
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"chemical_system": "Fe-Li-O-Si",
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"volume_molar": 7.224664365326498,
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"spacegroup": 7
},
{
"id": "jvasp-34833",
"created_at": "2022-09-04T14:37:02.406151Z",
"updated_at": "2022-09-04T14:37:02.406171Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.717460 -0.000000 0.000000\n0.000000 6.045039 0.000000\n0.000000 0.000000 9.962495\nLi Cu P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.037013 0.750000 0.282176 Cu\n0.462987 0.750000 0.782175 Cu\n0.962987 0.250000 0.717824 Cu\n0.537013 0.250000 0.217824 Cu\n0.079230 0.250000 0.405363 P\n0.420770 0.250000 0.905363 P\n0.920770 0.750000 0.594636 P\n0.579230 0.750000 0.094637 P\n0.301934 0.250000 0.051747 O\n0.698066 0.750000 0.948253 O\n0.246936 0.750000 0.598678 O\n0.718682 0.954548 0.164403 O\n0.753065 0.250000 0.401321 O\n0.253064 0.750000 0.098679 O\n0.218682 0.045452 0.335597 O\n0.218682 0.454548 0.335597 O\n0.781318 0.545452 0.664403 O\n0.281318 0.045452 0.835597 O\n0.781318 0.954548 0.664403 O\n0.718682 0.545452 0.164403 O\n0.198066 0.250000 0.551747 O\n0.746936 0.250000 0.901321 O\n0.281318 0.454548 0.835597 O\n0.801934 0.750000 0.448253 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09855588937696103,
"volume": 284.10275811021637,
"volume_molar": 6.110381427299838,
"formula_full": "Li4 Cu4 P4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-57444",
"created_at": "2022-09-04T14:37:49.413460Z",
"updated_at": "2022-09-04T14:37:49.413479Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.672992 -4.629758 0.000000\n2.672992 4.629758 -0.000000\n0.000000 0.000000 11.089733\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.833333 Al\n-0.000000 0.500000 0.166667 Al\n0.500000 -0.000000 0.500000 Al\n-0.000000 0.500000 0.666667 Si\n0.500000 -0.000000 0.000000 Si\n0.500000 0.500000 0.333333 Si\n0.213666 0.815378 0.084606 O\n0.213666 0.398288 0.248727 O\n0.398288 0.184622 0.915394 O\n0.184622 0.398288 0.751273 O\n0.815378 0.601712 0.751273 O\n0.601712 0.786333 0.417939 O\n0.398288 0.213666 0.417939 O\n0.184621 0.786334 0.582061 O\n0.815378 0.213666 0.582061 O\n0.786334 0.184621 0.084606 O\n0.786333 0.601712 0.248727 O\n0.601712 0.815378 0.915394 O\n",
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"density_atomic": 0.07650895307487621,
"volume": 274.4776807944052,
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"formula_full": "Li3 Al3 Si3 O12",
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"spacegroup": 180
},
{
"id": "jvasp-47250",
"created_at": "2022-09-04T14:38:09.411293Z",
"updated_at": "2022-09-04T14:38:09.411311Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n7.132307 0.000000 0.000000\n-0.000000 7.132307 -0.000000\n0.000000 0.000000 7.132307\nLi Fe P O\n4 4 4 16\ndirect\n0.194242 0.694243 0.805758 Li\n0.305758 0.305758 0.305758 Li\n0.694243 0.805758 0.194242 Li\n0.805758 0.194242 0.694243 Li\n0.249676 0.750324 0.250324 Fe\n0.250324 0.249676 0.750324 Fe\n0.749677 0.749677 0.749677 Fe\n0.750324 0.250324 0.249676 Fe\n0.536387 0.463613 0.963613 P\n0.463613 0.963613 0.536387 P\n0.963613 0.536387 0.463613 P\n0.036387 0.036387 0.036387 P\n0.828395 0.032160 0.109035 O\n0.890965 0.328395 0.467840 O\n0.609035 0.671606 0.967840 O\n0.671606 0.967840 0.609035 O\n0.657940 0.342061 0.842061 O\n0.467840 0.890965 0.328395 O\n0.532160 0.390965 0.171606 O\n0.157940 0.157940 0.157940 O\n0.328395 0.467840 0.890965 O\n0.390965 0.171606 0.532160 O\n0.109035 0.828395 0.032160 O\n0.171606 0.532160 0.390965 O\n0.842061 0.657940 0.342061 O\n0.967840 0.609035 0.671606 O\n0.342061 0.842061 0.657940 O\n0.032160 0.109035 0.828395 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07717345537778729,
"volume": 362.8190530400845,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 198
},
{
"id": "jvasp-122024",
"created_at": "2022-09-04T14:38:54.916367Z",
"updated_at": "2022-09-04T14:38:54.916400Z",
"structure_string": "Li2 V2 Cr2 O8\n1.0\n5.793402 -0.016047 0.159002\n3.010841 4.110386 -2.761906\n-0.122076 -0.016063 5.794302\nLi V Cr O\n2 2 2 8\ndirect\n-0.000000 0.000000 0.500000 Li\n0.499999 0.500001 0.500000 Li\n0.130851 0.250000 0.119148 V\n0.869150 0.750000 0.880847 V\n0.499999 0.499999 -0.000001 Cr\n0.499999 0.000001 0.500001 Cr\n0.258870 0.492613 0.233753 O\n0.741140 -0.007387 0.251484 O\n0.258858 0.007389 0.748518 O\n0.741127 0.507387 0.766246 O\n0.264618 0.985986 0.249402 O\n0.736582 0.514015 0.249395 O\n0.735380 0.014014 0.750598 O\n0.263414 0.485987 0.750605 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10139783154276713,
"volume": 138.0700137960558,
"volume_molar": 5.939121841535644,
"formula_full": "Li2 V2 Cr2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-119642",
"created_at": "2022-09-04T14:38:52.090522Z",
"updated_at": "2022-09-04T14:38:52.090550Z",
"structure_string": "Zr2 V2 Cu2 S8\n1.0\n6.265306 -0.011807 -3.511659\n-2.140657 5.858715 -3.560758\n0.028583 0.011807 7.182270\nZr V Cu S\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.000000 0.500000 V\n-0.000000 0.500000 0.000000 V\n0.382785 0.632786 0.750000 Cu\n0.617215 0.367215 0.250000 Cu\n0.244017 0.745146 0.001128 S\n0.244017 0.242890 0.498872 S\n0.224555 0.745855 0.478701 S\n0.767153 0.745855 0.021299 S\n0.755983 0.254855 -0.001128 S\n0.755983 0.757111 0.501128 S\n0.775445 0.254146 0.521299 S\n0.232846 0.254146 0.978701 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.195001549124214,
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"volume": 264.396909696865,
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"formula_full": "Zr2 V2 Cu2 S8",
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},
{
"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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],
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"density_atomic": 0.08117175471166391,
"volume": 344.94757566176605,
"volume_molar": 7.419010198056806,
"formula_full": "Li4 Si4 Bi4 O16",
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"spacegroup": 33
},
{
"id": "jvasp-47472",
"created_at": "2022-09-04T14:36:58.893613Z",
"updated_at": "2022-09-04T14:36:58.893641Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n2.768720 4.040787 0.000000\n-2.768720 4.040787 0.000000\n0.000000 -0.000000 6.408696\nLi Cr P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.207950 0.207950 0.250000 Cr\n0.792051 0.792051 0.750000 Cr\n0.144603 0.144603 0.750000 P\n0.855397 0.855397 0.250000 P\n0.196866 0.740894 0.250000 O\n0.259107 0.803134 0.750000 O\n0.743704 0.743704 0.054623 O\n0.256297 0.256297 0.554624 O\n0.256297 0.256297 0.945377 O\n0.743704 0.743704 0.445377 O\n0.740894 0.196866 0.250000 O\n0.803134 0.259107 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09763001876250843,
"volume": 143.3985179707477,
"volume_molar": 6.168328999965944,
"formula_full": "Li2 Cr2 P2 O8",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-120425",
"created_at": "2022-09-04T14:38:37.278035Z",
"updated_at": "2022-09-04T14:38:37.278055Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n4.963384 -0.081594 -2.779526\n-1.675530 4.643472 -2.828139\n-0.001638 0.081594 5.688668\nLi Mn Cr O\n2 2 2 8\ndirect\n0.874300 0.124301 0.749999 Li\n0.125699 0.875698 0.250000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.499999 0.500000 Cr\n0.715826 0.742629 0.973197 O\n0.269431 0.742629 0.526801 O\n0.256359 0.281461 0.525103 O\n0.256358 0.731255 0.974896 O\n0.743640 0.718539 0.474896 O\n0.743640 0.268745 0.025103 O\n0.730567 0.257370 0.473197 O\n0.284173 0.257370 0.026802 O\n",
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],
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"volume": 131.83474420550363,
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"formula_full": "Li2 Mn2 Cr2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-101463",
"created_at": "2022-09-04T14:36:48.414970Z",
"updated_at": "2022-09-04T14:36:48.414987Z",
"structure_string": "Ga1 Cu1 Ge1 Se4\n1.0\n5.040406 0.009006 -4.407726\n-1.032864 4.933454 -4.407726\n-0.007303 -0.009006 6.695796\nGa Cu Ge Se\n1 1 1 4\ndirect\n0.500001 0.500000 -0.000000 Ga\n0.250001 0.749999 0.500000 Cu\n0.750001 0.250000 0.500000 Ge\n0.112955 0.115324 0.462774 Se\n0.652552 0.650181 0.537227 Se\n0.349820 0.887045 0.002369 Se\n0.884677 0.347449 0.997631 Se\n",
"nsites": 7,
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],
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"volume": 166.16443900405457,
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"formula_full": "Ga1 Cu1 Ge1 Se4",
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"spacegroup": 82
},
{
"id": "jvasp-119223",
"created_at": "2022-09-04T14:38:52.147193Z",
"updated_at": "2022-09-04T14:38:52.147221Z",
"structure_string": "Ti2 Cr2 Ag2 S8\n1.0\n3.477460 0.000000 0.000000\n0.000000 5.951061 0.133003\n0.000000 0.071841 12.621051\nTi Cr Ag S\n2 2 2 8\ndirect\n0.500000 0.531282 0.251564 Ti\n0.500000 0.468717 0.748436 Ti\n-0.000000 0.016536 0.752442 Cr\n-0.000000 0.983463 0.247557 Cr\n0.500000 0.500000 -0.000000 Ag\n0.000000 -0.000000 0.500000 Ag\n0.500000 0.153491 0.865820 S\n0.500000 0.846509 0.134179 S\n-0.000000 0.657293 0.367350 S\n-0.000000 0.342706 0.632649 S\n-0.000000 0.668465 0.852914 S\n-0.000000 0.331535 0.147085 S\n0.500000 0.156175 0.349767 S\n0.500000 0.843824 0.650233 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05360819959764169,
"volume": 261.1540791348621,
"volume_molar": 11.233618747130848,
"formula_full": "Ti2 Cr2 Ag2 S8",
"formula_reduced": "TiCrAgS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 10
}
]
}