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{
"id": "jvasp-106783",
"created_at": "2022-09-04T14:36:48.564899Z",
"updated_at": "2022-09-04T14:36:48.564915Z",
"structure_string": "Lu1 Ga1 Co1 O4\n1.0\n3.339729 0.008249 7.985831\n1.609290 2.926439 7.985831\n0.013911 0.008249 8.656044\nLu Ga Co O\n1 1 1 4\ndirect\n0.998906 0.998908 0.998905 Lu\n0.213706 0.213707 0.213706 Ga\n0.783551 0.783553 0.783551 Co\n0.705767 0.705768 0.705766 O\n0.290083 0.290083 0.290083 O\n0.878248 0.878249 0.878247 O\n0.136136 0.136136 0.136136 O\n",
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],
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{
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"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
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"volume": 145.46687738383264,
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"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 43
},
{
"id": "jvasp-50487",
"created_at": "2022-09-04T14:36:47.943661Z",
"updated_at": "2022-09-04T14:36:47.943682Z",
"structure_string": "Li2 Te2 H2 O8\n1.0\n0.000000 4.577285 -0.504510\n6.065982 0.000000 0.000000\n0.000000 -0.378444 -4.967174\nLi Te H O\n2 2 2 8\ndirect\n0.539994 0.250001 0.472612 Li\n0.539994 0.749999 0.472612 Li\n0.001240 0.500000 0.991797 Te\n0.001238 0.000000 0.991798 Te\n0.069127 0.000000 0.515257 H\n0.069134 0.500000 0.515266 H\n0.232828 0.000000 0.649404 O\n0.232840 0.500000 0.649409 O\n0.246351 0.250001 0.118762 O\n0.246351 0.749998 0.118762 O\n0.777508 0.750002 0.835124 O\n0.777508 0.249997 0.835124 O\n0.787147 0.000000 0.317934 O\n0.787153 0.500000 0.317935 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.76511137403373,
"density_atomic": 0.10066483743089429,
"volume": 139.07537485083512,
"volume_molar": 5.982367740010665,
"formula_full": "Li2 Te2 H2 O8",
"formula_reduced": "LiTeHO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 6
},
{
"id": "jvasp-98011",
"created_at": "2022-09-04T14:36:11.572612Z",
"updated_at": "2022-09-04T14:36:11.572640Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ge",
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],
"chemical_system": "Ce-Ge-K-Se",
"density": 4.55320682401795,
"density_atomic": 0.03381051507681705,
"volume": 414.07236678270596,
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"formula_full": "K2 Ce2 Ge2 Se8",
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},
{
"id": "jvasp-25889",
"created_at": "2022-09-04T14:38:04.113023Z",
"updated_at": "2022-09-04T14:38:04.113042Z",
"structure_string": "N2 Cl2 O2 F8\n1.0\n5.416672 0.000000 -2.720374\n-1.366232 5.241541 -2.720374\n0.065795 0.085143 6.883898\nN Cl O F\n2 2 2 8\ndirect\n0.329283 0.329284 0.658569 N\n0.829283 0.829283 0.658570 N\n0.000874 0.500874 0.001750 Cl\n0.500874 0.000874 0.001749 Cl\n0.726884 0.726884 0.453769 O\n0.226884 0.226884 0.453768 O\n0.762393 0.970099 0.232494 F\n0.035235 0.535235 0.750964 F\n0.470099 0.262393 0.232493 F\n0.215727 0.035235 0.750964 F\n0.970099 0.470099 0.232493 F\n0.535235 0.715727 0.750964 F\n0.262393 0.762393 0.232493 F\n0.715727 0.215728 0.750964 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density_atomic": 0.07072319635046267,
"volume": 197.95485388731885,
"volume_molar": 8.515085673104766,
"formula_full": "N2 Cl2 O2 F8",
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"spacegroup": 108
},
{
"id": "jvasp-117267",
"created_at": "2022-09-04T14:38:46.707863Z",
"updated_at": "2022-09-04T14:38:46.707899Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.017389 0.016401 1.525114\n1.749903 5.757350 1.525114\n0.006014 0.004470 6.786866\nTm Mo Cl O\n2 2 2 8\ndirect\n0.778221 0.778221 0.108790 Tm\n0.221778 0.221779 0.891210 Tm\n0.362585 0.362585 0.269764 Mo\n0.637414 0.637415 0.730236 Mo\n0.991120 0.991121 0.762584 Cl\n0.008879 0.008879 0.237416 Cl\n0.705006 0.705007 0.461232 O\n0.294993 0.294993 0.538767 O\n0.509009 0.893521 0.845490 O\n0.455652 0.455652 0.801317 O\n0.106479 0.490991 0.154509 O\n0.893520 0.509009 0.845490 O\n0.544348 0.544348 0.198683 O\n0.490991 0.106479 0.154509 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05961274479289089,
"volume": 234.84910900579047,
"volume_molar": 10.10210279852467,
"formula_full": "Tm2 Mo2 Cl2 O8",
"formula_reduced": "TmMoClO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.397371173928572,
"spacegroup": 12
},
{
"id": "jvasp-44793",
"created_at": "2022-09-04T14:38:33.629570Z",
"updated_at": "2022-09-04T14:38:33.629599Z",
"structure_string": "Li2 Ti2 Ni2 O8\n1.0\n5.941530 -0.000000 0.000000\n2.970765 4.983092 -0.122557\n2.970765 1.545482 4.738956\nLi Ti Ni O\n2 2 2 8\ndirect\n0.118978 0.131022 0.131022 Li\n0.881024 0.868977 0.868978 Li\n0.500000 -0.000000 0.500000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.000001 0.500000 0.500000 Ni\n0.500001 0.500000 0.500000 Ni\n0.268746 0.258511 0.258511 O\n0.257104 0.268675 0.717119 O\n0.257104 0.717118 0.268676 O\n0.714233 0.258511 0.258511 O\n0.285769 0.741488 0.741489 O\n0.742898 0.731324 0.282882 O\n0.742898 0.282881 0.731325 O\n0.731256 0.741488 0.741489 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.1679798598381455,
"density_atomic": 0.09898710971118219,
"volume": 141.43255663134565,
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"formula_full": "Li2 Ti2 Ni2 O8",
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{
"id": "jvasp-119461",
"created_at": "2022-09-04T14:38:50.610522Z",
"updated_at": "2022-09-04T14:38:50.610533Z",
"structure_string": "K2 La2 Cu2 Te8\n1.0\n4.484667 -0.000000 0.000000\n0.000000 4.484667 0.000000\n-0.000000 -0.000000 21.213413\nK La Cu Te\n2 2 2 8\ndirect\n-0.000000 0.500000 0.140023 K\n0.500000 0.000000 0.859977 K\n-0.000000 0.500000 0.600049 La\n0.500000 0.000000 0.399951 La\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.722102 Te\n0.500000 0.500000 0.277898 Te\n-0.000000 0.500000 0.442244 Te\n0.500000 0.000000 0.557756 Te\n-0.000000 0.500000 0.929605 Te\n0.500000 0.000000 0.070395 Te\n0.000000 0.000000 0.277898 Te\n0.500000 0.500000 0.722102 Te\n",
"nsites": 14,
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],
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"density": 5.853248667092858,
"density_atomic": 0.03281384230237591,
"volume": 426.64921318849395,
"volume_molar": 18.35244012117399,
"formula_full": "K2 La2 Cu2 Te8",
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},
{
"id": "jvasp-47885",
"created_at": "2022-09-04T14:37:06.193566Z",
"updated_at": "2022-09-04T14:37:06.193580Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.598137 0.000000 0.000000\n0.000000 5.885690 0.000000\n0.000000 0.000000 9.990649\nLi Co Si O\n4 4 4 16\ndirect\n0.019371 0.006527 0.220829 Li\n0.480629 0.006527 0.720829 Li\n0.519371 0.506527 0.279171 Li\n0.980630 0.506527 0.779171 Li\n-0.000002 0.256525 0.500002 Co\n0.500002 0.256525 0.000001 Co\n0.499998 0.756524 -0.000001 Co\n0.000002 0.756524 0.499999 Co\n0.922799 0.006529 0.912504 Si\n0.577202 0.006529 0.412504 Si\n0.422799 0.506529 0.587497 Si\n0.077202 0.506529 0.087497 Si\n0.778321 0.238887 0.852280 O\n0.782653 0.506531 0.581356 O\n0.717348 0.506531 0.081356 O\n0.721680 0.238887 0.352280 O\n0.721680 0.774172 0.352279 O\n0.760515 0.006531 0.561995 O\n0.239486 0.506531 0.438005 O\n0.221679 0.274172 0.147721 O\n0.278321 0.738887 0.647720 O\n0.282652 0.006531 0.918644 O\n0.217348 0.006531 0.418644 O\n0.221679 0.738887 0.147720 O\n0.778321 0.774172 0.852279 O\n0.260515 0.506531 0.938005 O\n0.278321 0.274172 0.647721 O\n0.739486 0.006531 0.061995 O\n",
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],
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"density_atomic": 0.1035583302348303,
"volume": 270.37902152831947,
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"formula_full": "Li4 Co4 Si4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"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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{
"id": "jvasp-46893",
"created_at": "2022-09-04T14:38:04.686012Z",
"updated_at": "2022-09-04T14:38:04.686043Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.904892 0.000000 0.000000\n0.000000 5.904892 0.000000\n0.000000 0.000000 8.245129\nLi Ti Co O\n4 4 4 16\ndirect\n0.000000 0.227086 0.000000 Li\n0.000000 0.772914 0.500000 Li\n0.227086 0.000000 0.250000 Li\n0.772914 0.000000 0.750000 Li\n0.223329 0.500000 0.250000 Ti\n0.500000 0.223329 0.000000 Ti\n0.500000 0.776671 0.500000 Ti\n0.776671 0.500000 0.750000 Ti\n0.744119 0.744119 0.125000 Co\n0.744119 0.255880 0.375000 Co\n0.255880 0.744119 0.875000 Co\n0.255880 0.255880 0.625000 Co\n0.736538 0.989512 0.495077 O\n0.736538 0.010487 0.004923 O\n0.737053 0.486735 0.987908 O\n0.737053 0.513264 0.512093 O\n0.513264 0.737053 0.737908 O\n0.513264 0.262946 0.762093 O\n0.486735 0.737053 0.262093 O\n0.010487 0.736538 0.245077 O\n0.262946 0.513264 0.487908 O\n0.262946 0.486735 0.012093 O\n0.263462 0.989512 0.504923 O\n0.263462 0.010487 0.995078 O\n0.989512 0.263462 0.745078 O\n0.010487 0.263462 0.254923 O\n0.486735 0.262946 0.237907 O\n0.989512 0.736538 0.754923 O\n",
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],
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"density_atomic": 0.09739499931820608,
"volume": 287.4890928282593,
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"formula_full": "Li4 Ti4 Co4 O16",
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"spacegroup": 95
},
{
"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",
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"elements": [
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],
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"density": 2.397385657411563,
"density_atomic": 0.07111921601997423,
"volume": 196.85256367376184,
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"formula_full": "K2 Li2 S2 O8",
"formula_reduced": "KLiSO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
}
]
}