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{
"id": "jvasp-28885",
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"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.353495 -0.000000 0.000000\n-1.676748 2.904204 -0.000015\n0.000000 -0.000195 37.867049\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333355 0.666713 0.332132 Te\n0.333357 0.666715 0.231264 Te\n0.333313 0.666627 0.469734 Mo\n0.333310 0.666620 0.093942 W\n0.666687 0.333372 0.281780 W\n0.666683 0.333364 0.657518 W\n0.333353 0.666708 0.701425 Se\n0.666649 0.333296 0.425822 Se\n0.666649 0.333295 0.513675 Se\n0.333353 0.666707 0.613365 Se\n0.666642 0.333282 0.053889 S\n0.666645 0.333287 0.134201 S\n",
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{
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"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
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{
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"updated_at": "2022-09-04T14:38:03.359383Z",
"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n0.000000 4.695802 -0.010845\n5.982753 0.000000 0.000000\n0.000000 -0.016414 -10.329699\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.515518 0.250000 0.221773 V\n0.484483 0.750000 0.778227 V\n0.025158 0.750000 0.276851 Fe\n0.974842 0.250000 0.723149 Fe\n0.423936 0.250000 0.909569 P\n0.917236 0.750000 0.595976 P\n0.082765 0.250000 0.404023 P\n0.576065 0.750000 0.090431 P\n0.292192 0.042319 0.838162 O\n0.292192 0.457681 0.838162 O\n0.777125 0.546595 0.668875 O\n0.777125 0.953405 0.668875 O\n0.244132 0.750000 0.599606 O\n0.205239 0.250000 0.542552 O\n0.794761 0.750000 0.457448 O\n0.250859 0.750000 0.087731 O\n0.222875 0.046595 0.331125 O\n0.222875 0.453405 0.331125 O\n0.707808 0.542319 0.161837 O\n0.707808 0.957681 0.161837 O\n0.749141 0.250000 0.912268 O\n0.289004 0.250000 0.047665 O\n0.755868 0.250000 0.400394 O\n0.710997 0.750000 0.952334 O\n",
"nsites": 28,
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"formula_full": "Li4 V2 Fe2 P4 O16",
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{
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"created_at": "2022-09-04T14:36:22.052653Z",
"updated_at": "2022-09-04T14:36:22.052672Z",
"structure_string": "Cu1 C2 S2 O6 F6\n1.0\n4.695334 0.016955 1.049816\n2.388266 4.259605 0.120444\n0.037073 -0.072638 10.691707\nCu C S O F\n1 2 2 6 6\ndirect\n0.500000 0.500000 0.000000 Cu\n0.054538 0.713811 0.665279 C\n0.945462 0.286189 0.334722 C\n0.057703 0.222317 0.155171 S\n0.942296 0.777682 0.844829 S\n0.363487 0.234185 0.119046 O\n0.781084 0.489494 0.118700 O\n0.636513 0.765815 0.880953 O\n0.906115 0.083686 0.873696 O\n0.093884 0.916314 0.126306 O\n0.218915 0.510505 0.881300 O\n0.183655 0.051888 0.380375 F\n0.661042 0.286241 0.379957 F\n0.338958 0.713758 0.620044 F\n0.816345 0.948111 0.619625 F\n0.088884 0.435812 0.627212 F\n0.911116 0.564188 0.372788 F\n",
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"formula_full": "Cu1 C2 S2 O6 F6",
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{
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"created_at": "2022-09-04T14:36:36.280636Z",
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"structure_string": "Sr2 Fe2 Se2 O1 F2\n1.0\n3.975639 -0.000000 -0.854862\n-0.183794 3.971410 -0.854754\n0.031347 0.032396 9.817790\nSr Fe Se O F\n2 2 2 1 2\ndirect\n0.673659 0.673651 0.347317 Sr\n0.326343 0.326350 0.652683 Sr\n1.000001 0.500001 0.999999 Fe\n0.500001 0.000002 0.000003 Fe\n0.903574 0.903580 0.807144 Se\n0.096429 0.096421 0.192857 Se\n0.500001 0.500000 0.000000 O\n0.750001 0.249998 0.500001 F\n0.250001 0.750002 0.500000 F\n",
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"formula_full": "Sr2 Fe2 Se2 O1 F2",
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{
"id": "jvasp-85711",
"created_at": "2022-09-04T14:36:21.883402Z",
"updated_at": "2022-09-04T14:36:21.883420Z",
"structure_string": "Li2 Al2 P2 H2 O10\n1.0\n2.787375 3.864974 -1.674099\n-3.171860 3.878085 1.491344\n0.003325 -0.004612 7.072909\nLi Al P H O\n2 2 2 2 10\ndirect\n0.249410 0.389907 0.683452 Li\n0.750589 0.610092 0.316547 Li\n0.000000 0.000000 0.000000 Al\n-0.000000 0.000001 0.500000 Al\n0.674373 0.639966 0.732032 P\n0.325626 0.360033 0.267967 P\n0.652172 0.072026 0.150927 H\n0.347827 0.927974 0.849072 H\n0.261740 0.211399 0.104464 O\n0.738259 0.788601 0.895536 O\n0.881400 0.670942 0.610558 O\n0.118599 0.329057 0.389442 O\n0.305646 0.668569 0.162371 O\n0.643506 0.238560 0.430106 O\n0.694353 0.331431 0.837628 O\n0.856914 0.960925 0.224124 O\n0.356493 0.761439 0.569893 O\n0.143085 0.039075 0.775875 O\n",
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{
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"created_at": "2022-09-04T14:36:01.544439Z",
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"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n6.344425 0.029146 -0.444981\n-0.114503 6.082203 -1.844057\n0.009673 -0.023519 6.594730\nCa V P H O\n1 2 2 8 14\ndirect\n0.535537 0.469472 0.153661 Ca\n0.832043 0.504602 0.705336 V\n0.320025 0.935345 0.519222 V\n0.330342 0.468336 0.623837 P\n0.830378 0.969095 0.607603 P\n0.709269 -0.002777 -0.012156 H\n0.685924 0.064695 0.241597 H\n0.175918 0.182026 0.975046 H\n0.184051 0.252203 0.230986 H\n0.419923 0.910278 0.100900 H\n0.919702 0.716665 0.202054 H\n0.979698 0.470195 0.092458 H\n0.226463 0.741913 0.017627 H\n0.008401 0.891229 0.452247 O\n0.326080 0.806708 0.143227 O\n0.872426 0.585761 0.080786 O\n0.626236 0.934569 0.456748 O\n0.819090 0.834545 0.769467 O\n0.862741 0.209436 0.744395 O\n0.787079 0.444123 0.447844 O\n0.296547 0.231414 0.472247 O\n0.142445 0.546099 0.761734 O\n0.357359 0.610337 0.471747 O\n0.323479 0.009211 0.776478 O\n0.177004 0.308945 0.105063 O\n0.527147 0.488188 0.782679 O\n0.629083 0.089188 0.107465 O\n",
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{
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"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
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"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
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{
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"created_at": "2022-09-04T14:36:37.067100Z",
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"structure_string": "Ba1 Y1 Cu1 Ag1 O5\n1.0\n3.987332 0.000000 0.000000\n0.000000 3.987332 0.000000\n-0.000000 0.000000 7.775524\nBa Y Cu Ag O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.016877 Ba\n0.000000 0.000000 0.544557 Y\n0.500000 0.500000 0.758202 Cu\n0.500000 0.500000 0.309443 Ag\n0.500000 0.000000 0.363665 O\n0.000000 0.500000 0.363665 O\n0.500000 0.000000 0.719890 O\n0.000000 0.500000 0.719890 O\n0.500000 0.500000 0.015858 O\n",
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{
"id": "jvasp-28705",
"created_at": "2022-09-04T14:36:21.005729Z",
"updated_at": "2022-09-04T14:36:21.005758Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408276 -0.000000 0.000003\n-1.704138 2.951649 -0.000015\n0.000032 -0.000188 36.379015\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333340 0.666673 0.330839 Te\n0.333339 0.666694 0.710019 Te\n0.333335 0.666659 0.227723 Te\n0.333346 0.666705 0.606490 Te\n0.333320 0.666634 0.096612 Mo\n0.333334 0.666670 0.468730 Mo\n0.666671 0.333332 0.279322 Mo\n0.666675 0.333365 0.658300 W\n0.666663 0.333326 0.423431 Se\n0.666672 0.333345 0.514004 Se\n0.666649 0.333288 0.055384 S\n0.666657 0.333311 0.137891 S\n",
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{
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"structure_string": "Sb2 H6 C4 O8 F12\n1.0\n4.758001 4.481604 -4.263357\n-4.758001 4.481604 4.263357\n-0.034685 0.000000 8.502744\nSb H C O F\n2 6 4 8 12\ndirect\n0.142240 0.140330 0.503334 Sb\n0.859669 0.857760 0.003334 Sb\n0.430950 0.065554 0.971394 H\n0.934445 0.569050 0.471394 H\n0.620080 0.102821 0.478072 H\n0.897178 0.379919 0.978072 H\n0.383773 0.597888 0.313199 H\n0.402111 0.616226 0.813199 H\n0.522546 0.070753 0.232092 C\n0.929247 0.477453 0.732092 C\n0.488662 0.838043 0.357571 C\n0.161957 0.511337 0.857571 C\n0.236140 0.468327 0.042318 O\n0.531672 0.763859 0.542318 O\n0.250974 0.587184 0.736315 O\n0.412814 0.749025 0.236315 O\n0.818318 0.407457 0.824248 O\n0.592542 0.181682 0.324248 O\n0.840385 0.515725 0.538592 O\n0.484274 0.159615 0.038592 O\n0.043821 0.236784 0.601517 F\n0.763215 0.956179 0.101517 F\n0.244618 0.038941 0.413728 F\n0.961058 0.755381 0.913728 F\n0.332099 0.980829 0.797689 F\n0.019170 0.667900 0.297690 F\n0.946764 0.306044 0.215360 F\n0.693956 0.053235 0.715360 F\n0.938545 0.916547 0.518199 F\n0.083452 0.061454 0.018199 F\n0.349023 0.363298 0.489973 F\n0.636702 0.650976 0.989973 F\n",
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"volume": 361.29069033135744,
"volume_molar": 6.799198101415642,
"formula_full": "Sb2 H6 C4 O8 F12",
"formula_reduced": "SbH3C2(O2F3)2",
"formula_anonymous": "AB2C3D4E6",
"energy_above_hull": 2.2513782371875,
"spacegroup": 9
},
{
"id": "jvasp-106122",
"created_at": "2022-09-04T14:36:01.450594Z",
"updated_at": "2022-09-04T14:36:01.450619Z",
"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n4.651139 0.000000 2.685336\n1.550380 4.385136 2.685336\n-0.000000 0.000000 5.370673\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500001 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.749610 0.749610 0.250391 O\n0.250390 0.749610 0.250390 O\n0.749610 0.250391 0.250391 O\n0.250390 0.250391 0.749610 O\n0.749610 0.250391 0.749610 O\n0.250390 0.749610 0.749610 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"La",
"V",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O-V",
"density": 5.787295654166322,
"density_atomic": 0.09129119744405445,
"volume": 109.53958629065252,
"volume_molar": 6.596628074344757,
"formula_full": "Ca1 La1 V1 Fe1 O6",
"formula_reduced": "CaLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 2.562332612,
"spacegroup": 216
}
]
}