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{
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"results": [
{
"id": "jvasp-29729",
"created_at": "2022-09-04T14:38:06.800724Z",
"updated_at": "2022-09-04T14:38:06.800738Z",
"structure_string": "Fe4 Bi4 Sb4 S16\n1.0\n3.672029 0.000000 0.000000\n0.000000 11.551244 0.000000\n0.000000 0.000000 13.798508\nFe Bi Sb S\n4 4 4 16\ndirect\n0.250000 0.329250 0.342823 Fe\n0.750000 0.670750 0.657177 Fe\n0.250000 0.829249 0.157177 Fe\n0.750000 0.170750 0.842823 Fe\n0.750000 0.527730 0.109605 Bi\n0.250000 0.972270 0.609605 Bi\n0.250000 0.472270 0.890395 Bi\n0.750000 0.027730 0.390395 Bi\n0.750000 0.851819 0.920250 Sb\n0.250000 0.148180 0.079751 Sb\n0.750000 0.351819 0.579751 Sb\n0.250000 0.648180 0.420249 Sb\n0.750000 0.437408 0.402668 S\n0.750000 0.217835 0.285805 S\n0.250000 0.394342 0.193178 S\n0.250000 0.282164 0.785805 S\n0.750000 0.264741 0.988662 S\n0.250000 0.735259 0.011338 S\n0.750000 0.105658 0.693178 S\n0.250000 0.062592 0.902668 S\n0.750000 0.605657 0.806822 S\n0.750000 0.717835 0.214195 S\n0.250000 0.562592 0.597332 S\n0.250000 0.235259 0.488662 S\n0.250000 0.894342 0.306822 S\n0.750000 0.937408 0.097332 S\n0.750000 0.764741 0.511338 S\n0.250000 0.782164 0.714195 S\n",
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"Sb",
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],
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"volume": 585.2844553438414,
"volume_molar": 12.588090624001955,
"formula_full": "Fe4 Bi4 Sb4 S16",
"formula_reduced": "FeBiSbS4",
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"spacegroup": 62
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{
"id": "jvasp-86934",
"created_at": "2022-09-04T14:35:59.776561Z",
"updated_at": "2022-09-04T14:35:59.776590Z",
"structure_string": "Na2 La2 Ti2 O8\n1.0\n3.770092 -0.000000 -0.000000\n-0.000000 3.770092 0.000000\n-0.000000 0.000000 13.204648\nNa La Ti O\n2 2 2 8\ndirect\n0.250000 0.250000 0.583301 Na\n0.750000 0.750000 0.416699 Na\n0.750000 0.750000 0.109678 La\n0.250000 0.250000 0.890322 La\n0.250000 0.250000 0.276245 Ti\n0.750000 0.750000 0.723755 Ti\n0.750000 0.750000 0.929514 O\n0.250000 0.250000 0.070486 O\n0.750000 0.750000 0.590430 O\n0.250000 0.250000 0.409570 O\n0.750000 0.250000 0.239453 O\n0.250000 0.750000 0.239453 O\n0.750000 0.250000 0.760547 O\n0.250000 0.750000 0.760547 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07459286886978381,
"volume": 187.6855014711888,
"volume_molar": 8.073346489076329,
"formula_full": "Na2 La2 Ti2 O8",
"formula_reduced": "NaLaTiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 129
},
{
"id": "jvasp-42735",
"created_at": "2022-09-04T14:35:45.672532Z",
"updated_at": "2022-09-04T14:35:45.672549Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n0.000000 4.782624 -0.003677\n9.935683 0.000000 0.000000\n0.000000 -0.004677 -5.954962\nLi Mn Si O\n4 4 4 16\ndirect\n0.750038 0.294676 0.727431 Li\n0.250019 0.799467 0.772580 Li\n0.749979 0.299467 0.227421 Li\n0.249961 0.794676 0.272569 Li\n0.731731 0.023251 0.004698 Mn\n0.231739 0.070879 0.495304 Mn\n0.768260 0.570879 0.504696 Mn\n0.268268 0.523250 0.995302 Mn\n0.813033 0.703818 0.021572 Si\n0.313036 0.390310 0.478426 Si\n0.686963 0.890310 0.521574 Si\n0.186966 0.203818 0.978428 Si\n0.020689 0.124479 0.186063 O\n0.966430 0.635642 0.245485 O\n0.466437 0.458486 0.254525 O\n0.563770 0.735124 0.515598 O\n0.972852 0.399953 0.487021 O\n0.520688 0.969650 0.313934 O\n0.479310 0.469651 0.686066 O\n0.527151 0.194177 0.987014 O\n0.436229 0.235124 0.484402 O\n0.533561 0.958486 0.745476 O\n0.033568 0.135642 0.754515 O\n0.979309 0.624479 0.813937 O\n0.472847 0.694177 0.012986 O\n0.063786 0.359005 0.984406 O\n0.027146 0.899953 0.512979 O\n0.936213 0.859005 0.015594 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 3.6139306922648795,
"density_atomic": 0.09894977452579054,
"volume": 282.9718423734458,
"volume_molar": 6.086058092462225,
"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.543398548768473,
"spacegroup": 19
},
{
"id": "jvasp-58324",
"created_at": "2022-09-04T14:37:37.993661Z",
"updated_at": "2022-09-04T14:37:37.993678Z",
"structure_string": "K2 Li2 S2 O8\n1.0\n5.075636 0.000000 0.054462\n2.537818 4.469259 0.027231\n-0.044531 0.000000 8.677431\nK Li S O\n2 2 2 8\ndirect\n0.960990 0.008686 0.494388 K\n0.969676 0.991314 0.994388 K\n0.632703 0.664452 0.308572 Li\n0.297155 0.335548 0.808572 Li\n0.298232 0.334009 0.197727 S\n0.632242 0.665991 0.697727 S\n0.013017 0.336755 0.240120 O\n0.349773 0.663245 0.740120 O\n0.562859 0.055295 0.254450 O\n0.618155 0.944705 0.754450 O\n0.663629 0.654920 0.527422 O\n0.318548 0.345080 0.027423 O\n0.898168 0.400697 0.764319 O\n0.298864 0.599303 0.264319 O\n",
"nsites": 14,
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"elements": [
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"S",
"O"
],
"chemical_system": "K-Li-O-S",
"density": 2.397385657411563,
"density_atomic": 0.07111921601997423,
"volume": 196.85256367376184,
"volume_molar": 8.467670338644691,
"formula_full": "K2 Li2 S2 O8",
"formula_reduced": "KLiSO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-50711",
"created_at": "2022-09-04T14:36:13.359396Z",
"updated_at": "2022-09-04T14:36:13.359412Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n4.232058 0.000000 0.000000\n-0.000000 4.555303 0.000000\n0.000000 0.000000 15.005805\nLi Cu P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.249494 Li\n0.000000 0.750000 0.750507 Li\n0.500000 0.750000 0.250507 Li\n0.500000 0.250000 0.749494 Li\n0.000000 0.750000 0.075933 Cu\n0.000000 0.250000 0.924068 Cu\n0.500000 0.250000 0.424067 Cu\n0.500000 0.750000 0.575933 Cu\n0.500000 0.250000 0.114791 P\n0.500000 0.750000 0.885209 P\n0.000000 0.250000 0.614791 P\n0.000000 0.750000 0.385209 P\n0.268901 0.572842 0.944165 O\n0.268901 0.072842 0.055836 O\n0.231100 0.572842 0.444165 O\n0.231100 0.072842 0.555836 O\n0.304117 0.964956 0.825946 O\n0.304117 0.464957 0.174055 O\n0.695884 0.535043 0.825946 O\n0.804117 0.035043 0.674055 O\n0.768901 0.427158 0.555836 O\n0.768901 0.927157 0.444165 O\n0.731100 0.927157 0.944165 O\n0.731100 0.427158 0.055836 O\n0.195884 0.964956 0.325945 O\n0.804117 0.535043 0.325945 O\n0.695884 0.035043 0.174055 O\n0.195884 0.464957 0.674055 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.7990029438905646,
"density_atomic": 0.09678985785299077,
"volume": 289.2865081228633,
"volume_molar": 6.2218716853027365,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.8329742785714287,
"spacegroup": 60
},
{
"id": "jvasp-91248",
"created_at": "2022-09-04T14:35:42.639753Z",
"updated_at": "2022-09-04T14:35:42.639786Z",
"structure_string": "Li4 Nb4 Zn4 O16\n1.0\n6.140072 -0.000000 -0.000000\n-0.000000 6.140072 0.000000\n-0.000000 0.000000 8.450348\nLi Nb Zn O\n4 4 4 16\ndirect\n0.212550 0.000000 0.250000 Li\n0.000000 0.212550 0.000000 Li\n0.000000 0.787450 0.500000 Li\n0.787450 0.000000 0.750000 Li\n0.212412 0.500000 0.250000 Nb\n0.787588 0.500000 0.750000 Nb\n0.500000 0.787588 0.500000 Nb\n0.500000 0.212412 0.000000 Nb\n0.741445 0.258554 0.375000 Zn\n0.741445 0.741445 0.125000 Zn\n0.258554 0.741445 0.875000 Zn\n0.258554 0.258554 0.625000 Zn\n0.734828 0.481573 0.985192 O\n0.265171 0.518426 0.485192 O\n0.518426 0.734828 0.735192 O\n0.265171 0.481573 0.014808 O\n0.015222 0.260508 0.251167 O\n0.739491 0.984777 0.498833 O\n0.984777 0.739491 0.751167 O\n0.260508 0.984777 0.501167 O\n0.739491 0.015222 0.001167 O\n0.481573 0.265171 0.235192 O\n0.260508 0.015222 0.998833 O\n0.518426 0.265171 0.764808 O\n0.481573 0.734828 0.264808 O\n0.015222 0.739491 0.248833 O\n0.734828 0.518426 0.514808 O\n0.984777 0.260508 0.748833 O\n",
"nsites": 28,
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"elements": [
"Li",
"Nb",
"Zn",
"O"
],
"chemical_system": "Li-Nb-O-Zn",
"density": 4.779741954973137,
"density_atomic": 0.0878894019702128,
"volume": 318.5822109642943,
"volume_molar": 6.851953278782127,
"formula_full": "Li4 Nb4 Zn4 O16",
"formula_reduced": "LiNbZnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-29884",
"created_at": "2022-09-04T14:37:30.589471Z",
"updated_at": "2022-09-04T14:37:30.589504Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n3.897464 0.000000 -0.000000\n-1.948732 3.375303 -0.000000\n-0.000000 -0.000000 25.214967\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 -0.000000 0.242096 Cd\n0.000000 -0.000000 0.757904 Cd\n0.666666 0.333333 0.394228 In\n0.333333 0.666666 0.605772 In\n0.666666 0.333333 0.902262 Ga\n0.333333 0.666666 0.097738 Ga\n0.666666 0.333333 0.559786 S\n0.333333 0.666666 0.700943 S\n0.666666 0.333333 0.060798 S\n0.333333 0.666666 0.440214 S\n0.666666 0.333333 0.814546 S\n0.666666 0.333333 0.299057 S\n0.333333 0.666666 0.185454 S\n0.333333 0.666666 0.939202 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cd-Ga-In-S",
"density": 4.257271265925651,
"density_atomic": 0.04220605434004049,
"volume": 331.70596538606856,
"volume_molar": 14.268428674904232,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 164
},
{
"id": "jvasp-88739",
"created_at": "2022-09-04T14:35:59.559993Z",
"updated_at": "2022-09-04T14:35:59.560020Z",
"structure_string": "K2 La2 Si2 S8\n1.0\n6.297995 0.000000 -1.973285\n0.000000 6.583366 0.000000\n-0.026370 0.000000 8.620182\nK La Si S\n2 2 2 8\ndirect\n0.720928 0.250000 0.932350 K\n0.279073 0.750000 0.067651 K\n0.766869 0.250000 0.446376 La\n0.233132 0.750000 0.553624 La\n0.210397 0.250000 0.308830 Si\n0.789604 0.750000 0.691170 Si\n0.001035 0.496671 0.731465 S\n-0.001035 0.996671 0.268535 S\n-0.001035 0.503330 0.268535 S\n0.001035 0.003329 0.731465 S\n0.405810 0.250000 0.154819 S\n0.594191 0.750000 0.845181 S\n0.391481 0.250000 0.562687 S\n0.608519 0.750000 0.437314 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "K-La-S-Si",
"density": 3.1097765607968237,
"density_atomic": 0.03920827621791219,
"volume": 357.06747019916526,
"volume_molar": 15.35936118826056,
"formula_full": "K2 La2 Si2 S8",
"formula_reduced": "KLaSiS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 11
},
{
"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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],
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"density": 5.713873354694699,
"density_atomic": 0.07702753835942497,
"volume": 90.87658971180781,
"volume_molar": 7.818165929046779,
"formula_full": "Ca1 La1 Ga1 O4",
"formula_reduced": "CaLaGaO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.3117231064285717,
"spacegroup": 107
},
{
"id": "jvasp-48244",
"created_at": "2022-09-04T14:35:43.757659Z",
"updated_at": "2022-09-04T14:35:43.757685Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.040844 0.000000 0.000000\n0.000000 6.631014 0.000000\n0.000000 0.000000 10.326990\nLi Fe Si O\n4 4 4 16\ndirect\n0.754779 0.496613 0.154305 Li\n0.254780 0.996613 0.345695 Li\n0.754779 0.003386 0.654305 Li\n0.254780 0.503386 0.845695 Li\n0.752602 0.995839 0.169371 Fe\n0.252602 0.495839 0.330629 Fe\n0.752602 0.504160 0.669371 Fe\n0.252602 0.004160 0.830629 Fe\n0.750715 0.760180 0.910320 Si\n0.250715 0.260180 0.589680 Si\n0.750715 0.739819 0.410320 Si\n0.250715 0.239819 0.089680 Si\n0.868714 0.554451 0.841336 O\n0.884558 0.954880 0.834686 O\n0.384558 0.454881 0.665314 O\n0.368714 0.054452 0.658664 O\n0.927417 0.267391 0.616293 O\n0.815360 0.737889 0.566070 O\n0.315360 0.262111 0.433930 O\n0.927417 0.232608 0.116293 O\n0.868714 0.945548 0.341336 O\n0.884558 0.545119 0.334686 O\n0.384558 0.045119 0.165314 O\n0.368714 0.445548 0.158664 O\n0.427417 0.767391 0.883707 O\n0.815360 0.762110 0.066070 O\n0.427417 0.732608 0.383707 O\n0.315360 0.237889 0.933930 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 2.98000439473401,
"density_atomic": 0.08111498133388775,
"volume": 345.18900873250055,
"volume_molar": 7.424202854971384,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-40696",
"created_at": "2022-09-04T14:37:19.709700Z",
"updated_at": "2022-09-04T14:37:19.709723Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.499150 0.000000 0.000000\n0.000000 7.401838 0.000000\n0.000000 0.000000 7.995618\nLi Mn P O\n4 4 4 16\ndirect\n0.363534 0.487738 0.234997 Li\n0.363534 0.987738 0.265003 Li\n0.863534 0.012262 0.734997 Li\n0.863534 0.512262 0.765003 Li\n0.981114 0.791162 0.073720 Mn\n0.981114 0.291162 0.426280 Mn\n0.481114 0.708839 0.573720 Mn\n0.481114 0.208839 0.926280 Mn\n0.500095 0.753220 0.958113 P\n0.500095 0.253220 0.541887 P\n0.000095 0.746780 0.458113 P\n0.000095 0.246780 0.041887 P\n0.618335 0.945526 0.944389 O\n0.330352 0.714904 0.809583 O\n0.330352 0.214903 0.690418 O\n0.618335 0.445526 0.555611 O\n0.853166 0.761515 0.624711 O\n0.722766 0.123569 0.537377 O\n0.222766 0.876432 0.462623 O\n0.353166 0.738486 0.124711 O\n0.118335 0.554474 0.444389 O\n0.830352 0.785097 0.309583 O\n0.830352 0.285097 0.190417 O\n0.118335 0.054474 0.055611 O\n0.853166 0.261515 0.875289 O\n0.222766 0.376431 0.037377 O\n0.353166 0.238485 0.375289 O\n0.722766 0.623569 0.962623 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0860341460856996,
"volume": 325.45217537358803,
"volume_molar": 6.999710038385546,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5567366773399014,
"spacegroup": 33
},
{
"id": "jvasp-97982",
"created_at": "2022-09-04T14:36:19.516454Z",
"updated_at": "2022-09-04T14:36:19.516481Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"Cd",
"Sn",
"S"
],
"chemical_system": "Ba-Cd-S-Sn",
"density": 4.141285213826088,
"density_atomic": 0.035146568498011205,
"volume": 1593.3276673416583,
"volume_molar": 17.134363374167716,
"formula_full": "Ba8 Cd8 Sn8 S32",
"formula_reduced": "BaCdSnS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.7968096314285713,
"spacegroup": 43
}
]
}