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{
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"structure_string": "Li4 Co1 Cu3 P4 O16\n1.0\n6.006822 -0.000000 0.000000\n0.000000 4.711337 0.076051\n-0.000000 0.027930 10.012451\nLi Co Cu P O\n4 1 3 4 16\ndirect\n0.250102 0.004757 0.004038 Li\n0.749897 0.004757 0.004038 Li\n0.749337 0.493767 0.496320 Li\n0.250662 0.493767 0.496320 Li\n-0.000000 0.021522 0.718463 Co\n0.500000 0.972292 0.282892 Cu\n0.500000 0.548433 0.783848 Cu\n-0.000000 0.464891 0.218246 Cu\n0.500000 0.072826 0.596964 P\n0.500000 0.427186 0.093399 P\n-0.000000 0.582937 0.905289 P\n-0.000000 0.915516 0.405273 P\n0.709834 0.201988 0.666851 O\n-0.000000 0.242324 0.403042 O\n-0.000000 0.258368 0.902247 O\n0.294853 0.284461 0.163751 O\n0.705146 0.284461 0.163751 O\n0.500000 0.310433 0.947916 O\n-0.000000 0.703568 0.048723 O\n0.206176 0.780406 0.335676 O\n0.201157 0.729217 0.830942 O\n0.500000 0.752769 0.094678 O\n0.500000 0.745650 0.599586 O\n0.793824 0.780406 0.335676 O\n0.290166 0.201988 0.666851 O\n-0.000000 0.788542 0.551050 O\n0.798842 0.729217 0.830942 O\n0.500000 0.203563 0.453226 O\n",
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{
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"structure_string": "Ba1 Ca2 Mg1 Si2 O8\n1.0\n5.448987 0.000000 0.000000\n-2.724495 4.718961 0.000000\n-0.000000 -0.000000 6.838021\nBa Ca Mg Si O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333334 0.666667 0.841093 Ca\n0.666667 0.333333 0.158907 Ca\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666667 0.272792 Si\n0.666667 0.333333 0.727208 Si\n0.333334 0.666667 0.509306 O\n0.666667 0.333333 0.490693 O\n0.646131 0.886572 0.174615 O\n0.113428 0.759557 0.174615 O\n0.240443 0.353870 0.174615 O\n0.353871 0.113427 0.825384 O\n0.886573 0.240443 0.825384 O\n0.759558 0.646130 0.825384 O\n",
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{
"id": "jvasp-42949",
"created_at": "2022-09-04T14:38:12.306960Z",
"updated_at": "2022-09-04T14:38:12.306970Z",
"structure_string": "Na6 Mn2 Si2 B2 O14\n1.0\n0.000000 5.223470 0.008154\n6.414811 0.000000 0.000000\n0.000000 -0.361133 -8.877264\nNa Mn Si B O\n6 2 2 2 14\ndirect\n0.229801 0.750000 0.081805 Na\n0.746694 0.989749 0.263160 Na\n0.746694 0.510250 0.263160 Na\n0.253307 0.489749 0.736840 Na\n0.253307 0.010251 0.736840 Na\n0.770200 0.250000 0.918196 Na\n0.215428 0.250000 0.332897 Mn\n0.784572 0.750000 0.667103 Mn\n0.721216 0.250000 0.571176 Si\n0.278785 0.750000 0.428824 Si\n0.278033 0.250000 0.067491 B\n0.721967 0.750000 0.932509 B\n0.528916 0.750000 0.817296 O\n0.785919 0.050128 0.683154 O\n0.785919 0.449871 0.683154 O\n0.412368 0.250000 0.519172 O\n0.106762 0.750000 0.577107 O\n0.893239 0.250000 0.422893 O\n0.684609 0.750000 0.080028 O\n0.214082 0.550128 0.316846 O\n0.214082 0.949871 0.316846 O\n0.471084 0.250000 0.182704 O\n0.038949 0.250000 0.134049 O\n0.961051 0.750000 0.865951 O\n0.587633 0.750000 0.480828 O\n0.315392 0.250000 0.919972 O\n",
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{
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"created_at": "2022-09-04T14:38:04.257773Z",
"updated_at": "2022-09-04T14:38:04.257784Z",
"structure_string": "Na6 V2 P2 C2 O14\n1.0\n0.000000 5.330592 0.007109\n6.658991 0.000000 0.000000\n0.000000 -0.170577 -8.802494\nNa V P C O\n6 2 2 2 14\ndirect\n0.000059 0.486435 0.999974 Na\n0.444872 0.236369 0.841161 Na\n0.500136 0.486673 0.500027 Na\n0.499863 0.986673 0.499972 Na\n0.555127 0.736369 0.158839 Na\n-0.000060 0.986435 0.000025 Na\n0.052460 0.736498 0.722060 V\n0.947539 0.236498 0.277939 V\n0.012099 0.736507 0.345120 P\n0.987901 0.236507 0.654879 P\n0.501841 0.736529 0.834145 C\n0.498158 0.236529 0.165854 C\n0.913496 0.551829 0.250613 O\n0.913270 0.921156 0.250668 O\n0.554696 0.236646 0.308361 O\n0.300002 0.736602 0.356293 O\n0.888053 0.736418 0.502723 O\n0.111946 0.236418 0.497276 O\n0.315107 0.736500 0.930097 O\n0.445303 0.736646 0.691638 O\n0.086729 0.421156 0.749332 O\n0.086503 0.051829 0.749386 O\n0.732883 0.736438 0.883671 O\n0.267116 0.236438 0.116329 O\n0.699997 0.236602 0.643706 O\n0.684892 0.236500 0.069903 O\n",
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{
"id": "jvasp-97312",
"created_at": "2022-09-04T14:36:21.751257Z",
"updated_at": "2022-09-04T14:36:21.751285Z",
"structure_string": "Na8 Sr4 Mg4 P8 O32\n1.0\n9.077134 0.000000 -0.007015\n0.000000 5.317573 0.000000\n-0.007695 0.000000 13.526570\nNa Sr Mg P O\n8 4 4 8 32\ndirect\n0.082372 0.224204 0.910542 Na\n0.917629 0.724204 0.589458 Na\n0.917628 0.775795 0.089458 Na\n0.082371 0.275796 0.410542 Na\n0.417668 0.224209 0.589483 Na\n0.582332 0.724209 0.910517 Na\n0.582332 0.775790 0.410517 Na\n0.417668 0.275790 0.089483 Na\n0.750028 0.310327 0.249994 Sr\n0.249972 0.810327 0.250006 Sr\n0.249972 0.689672 0.750006 Sr\n0.750028 0.189672 0.749994 Sr\n0.750003 0.249988 0.499990 Mg\n0.249997 0.749987 0.000010 Mg\n0.249997 0.750012 0.500010 Mg\n0.750003 0.250012 -0.000010 Mg\n0.417584 0.271222 0.367353 P\n0.582416 0.771222 0.132646 P\n0.582416 0.728777 0.632646 P\n0.417584 0.228778 0.867353 P\n0.082404 0.271212 0.132658 P\n0.917596 0.771212 0.367342 P\n0.917596 0.728787 0.867342 P\n0.082404 0.228788 0.632658 P\n0.645653 0.963679 0.577905 O\n0.645653 0.536320 0.077905 O\n0.354347 0.036321 0.422094 O\n0.424205 0.283999 0.756321 O\n0.575795 0.783999 0.743679 O\n0.575795 0.716001 0.243679 O\n0.574070 0.176738 0.909418 O\n0.354347 0.463679 0.922094 O\n0.425930 0.676738 0.590582 O\n0.425930 0.823261 0.090582 O\n0.574070 0.323262 0.409418 O\n0.682369 0.497809 0.610168 O\n0.317632 0.997808 0.889831 O\n0.424205 0.216001 0.256321 O\n0.145639 0.036284 0.077935 O\n0.074064 0.823258 0.409444 O\n0.854361 0.963716 0.922065 O\n0.145639 0.463716 0.577935 O\n0.182380 0.502160 0.110193 O\n0.817620 0.002160 0.389807 O\n0.817620 0.497840 0.889807 O\n0.182380 0.997839 0.610193 O\n0.075717 0.216031 0.243693 O\n0.924283 0.716031 0.256307 O\n0.924283 0.783968 0.756307 O\n0.075717 0.283969 0.743693 O\n0.317631 0.502191 0.389831 O\n0.925936 0.323258 0.090555 O\n0.925936 0.176742 0.590555 O\n0.074064 0.676741 0.909444 O\n0.854361 0.536284 0.422065 O\n0.682368 0.002191 0.110168 O\n",
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"formula_full": "Na8 Sr4 Mg4 P8 O32",
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{
"id": "jvasp-28815",
"created_at": "2022-09-04T14:38:03.686343Z",
"updated_at": "2022-09-04T14:38:03.686353Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.348133 0.000000 0.000000\n-1.674066 2.899327 0.000027\n0.000000 0.000343 35.942013\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.666548 0.333097 0.418119 Te\n0.666665 0.333330 0.524497 Te\n0.333523 0.667046 0.094857 Mo\n0.666722 0.333446 0.277774 Mo\n0.333246 0.666495 0.471285 W\n0.666495 0.332994 0.658977 W\n0.333342 0.666686 0.324157 Se\n0.666956 0.333913 0.048538 Se\n0.666793 0.333587 0.141232 Se\n0.333395 0.666793 0.231403 Se\n0.333116 0.666237 0.701353 S\n0.333188 0.666379 0.616554 S\n",
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"elements": [
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"formula_full": "Te2 Mo2 W2 Se4 S2",
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{
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"created_at": "2022-09-04T14:36:07.971449Z",
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"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360176 0.000000 0.000000\n-1.680088 2.906744 0.139395\n0.000000 0.994071 20.100819\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.586656 0.173309 0.588367 Te\n0.522620 0.045239 0.778807 Te\n0.441435 0.882870 0.020884 Mo\n0.670576 0.341153 0.336476 Mo\n0.221299 0.442599 0.683633 W\n0.309345 0.618691 0.419474 Se\n0.365142 0.730285 0.253468 Se\n0.800179 0.600358 0.945293 S\n0.749346 0.498691 0.096440 S\n",
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{
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"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": "2022-09-04T14:38:02.167326Z",
"updated_at": "2022-09-04T14:38:02.167341Z",
"structure_string": "Li6 Be2 P2 C2 O14\n1.0\n0.000000 4.703187 0.007407\n6.855676 0.000000 0.000000\n0.000000 -0.030831 -8.064378\nLi Be P C O\n6 2 2 2 14\ndirect\n0.057482 0.527023 0.038490 Li\n0.396319 0.238601 0.808006 Li\n0.441648 0.401721 0.443123 Li\n0.558353 0.901722 0.556877 Li\n0.603682 0.738601 0.191994 Li\n0.942519 0.027022 0.961509 Li\n0.046868 0.689302 0.712505 Be\n0.953133 0.189302 0.287495 Be\n0.049664 0.768670 0.360011 P\n0.950336 0.268670 0.639989 P\n0.543616 0.713980 0.870169 C\n0.456385 0.213979 0.129831 C\n0.937279 0.600898 0.253639 O\n0.931831 0.954602 0.270127 O\n0.609053 0.261817 0.257271 O\n0.374589 0.766007 0.376240 O\n0.922770 0.766497 0.538770 O\n0.077231 0.266497 0.461230 O\n0.430072 0.638413 0.998653 O\n0.390948 0.761817 0.742729 O\n0.068170 0.454602 0.729873 O\n0.062722 0.100898 0.746361 O\n0.820475 0.747076 0.870925 O\n0.179526 0.247075 0.129075 O\n0.625412 0.266007 0.623760 O\n0.569928 0.138413 0.001347 O\n",
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"formula_full": "Li6 Be2 P2 C2 O14",
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{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"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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"chemical_system": "Ca-Mn-O-Pb-Si",
"density": 5.664459981437806,
"density_atomic": 0.06702778144535189,
"volume": 850.3936542562193,
"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
"energy_above_hull": 2.5257317477434964,
"spacegroup": 174
},
{
"id": "jvasp-40649",
"created_at": "2022-09-04T14:38:00.990256Z",
"updated_at": "2022-09-04T14:38:00.990283Z",
"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n-5.694845 -0.000324 0.000061\n2.847107 4.895283 -0.037695\n-0.000079 -0.178659 -9.158331\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.669951 0.339923 0.896114 Li\n0.998798 0.997616 0.995031 Li\n0.995223 0.990468 0.497176 Li\n0.332732 0.665482 0.398398 Li\n0.339090 0.169725 0.213506 Mn\n0.830616 0.169726 0.213506 Mn\n0.169207 0.338435 0.713245 Mn\n0.665572 0.331166 0.487192 Co\n0.336710 0.673443 0.983068 Co\n0.659377 0.829147 0.712623 Ni\n0.830638 0.661296 0.212354 Ni\n0.169749 0.829146 0.712622 Ni\n0.167623 0.335264 0.102155 O\n0.175961 0.846179 0.095145 O\n0.332871 0.665759 0.608718 O\n0.476455 0.518436 0.842623 O\n0.041959 0.518434 0.842623 O\n0.831913 0.663847 0.593580 O\n0.957825 0.472332 0.345799 O\n0.518175 0.036374 0.339072 O\n0.838788 0.168384 0.597651 O\n-0.001631 -0.003241 0.805842 O\n-0.000508 -0.000990 0.308112 O\n0.666811 0.333637 0.107162 O\n0.481546 0.963113 0.845918 O\n0.329576 0.168384 0.597650 O\n0.514487 0.472330 0.345800 O\n0.670193 0.846180 0.095146 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Mn-Ni-O",
"density": 4.828670189965616,
"density_atomic": 0.10965569006743968,
"volume": 255.34470653351082,
"volume_molar": 5.491863446663193,
"formula_full": "Li4 Mn3 Co2 Ni3 O16",
"formula_reduced": "Li4Mn3Co2Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.864779525862069,
"spacegroup": 8
},
{
"id": "jvasp-25774",
"created_at": "2022-09-04T14:38:00.533580Z",
"updated_at": "2022-09-04T14:38:00.533607Z",
"structure_string": "Li8 Ga6 Si6 Br2 O24\n1.0\n8.595617 0.000000 0.000000\n-0.000000 8.595617 -0.000000\n-0.000000 0.000000 8.595617\nLi Ga Si Br O\n8 6 6 2 24\ndirect\n0.323225 0.323225 0.676775 Li\n0.176775 0.823226 0.823226 Li\n0.323225 0.676775 0.323225 Li\n0.823226 0.176775 0.823226 Li\n0.176775 0.176775 0.176775 Li\n0.676775 0.676775 0.676775 Li\n0.676775 0.323225 0.323225 Li\n0.823226 0.823226 0.176775 Li\n0.750000 0.500000 0.000000 Ga\n0.000000 0.250000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.750000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.750000 0.000000 0.500000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.645955 0.900474 0.626538 O\n0.626538 0.354045 0.099526 O\n0.873462 0.400474 0.854046 O\n0.099526 0.626538 0.354045 O\n0.354045 0.099526 0.626538 O\n0.126538 0.400474 0.145955 O\n0.626538 0.645955 0.900474 O\n0.126538 0.599526 0.854046 O\n0.373462 0.645955 0.099526 O\n0.145955 0.873462 0.599526 O\n0.873462 0.599526 0.145955 O\n0.900474 0.626538 0.645955 O\n0.145955 0.126538 0.400474 O\n0.599526 0.854046 0.126538 O\n0.354045 0.900474 0.373462 O\n0.373462 0.354045 0.900474 O\n0.645955 0.099526 0.373462 O\n0.400474 0.145955 0.126538 O\n0.854046 0.873462 0.400474 O\n0.099526 0.373462 0.645955 O\n0.400474 0.854046 0.873462 O\n0.900474 0.373462 0.354045 O\n0.599526 0.145955 0.873462 O\n0.854046 0.126538 0.599526 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Ga",
"Si",
"Br",
"O"
],
"chemical_system": "Br-Ga-Li-O-Si",
"density": 3.10145737564031,
"density_atomic": 0.07243136392209956,
"volume": 635.083995511576,
"volume_molar": 8.314272207378085,
"formula_full": "Li8 Ga6 Si6 Br2 O24",
"formula_reduced": "Li4Ga3Si3BrO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 2.0907838643478263,
"spacegroup": 218
}
]
}