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{
"id": "jvasp-42694",
"created_at": "2022-09-04T14:37:09.103385Z",
"updated_at": "2022-09-04T14:37:09.103405Z",
"structure_string": "Li4 Cr4 Si4 O16\n1.0\n4.708685 0.000000 0.000000\n0.000000 6.062744 0.000000\n0.000000 0.000000 10.043310\nLi Cr Si O\n4 4 4 16\ndirect\n0.022474 0.006534 0.216246 Li\n0.477527 0.006534 0.716246 Li\n0.522474 0.506534 0.283754 Li\n0.977527 0.506534 0.783754 Li\n-0.000000 0.256527 0.499999 Cr\n0.500000 0.256527 -0.000001 Cr\n0.500000 0.756527 0.000001 Cr\n0.000000 0.756527 0.500001 Cr\n0.921835 0.006528 0.907669 Si\n0.578166 0.006528 0.407669 Si\n0.421835 0.506528 0.592331 Si\n0.078166 0.506528 0.092331 Si\n0.778407 0.232443 0.848820 O\n0.770978 0.506527 0.582395 O\n0.729023 0.506527 0.082395 O\n0.721595 0.232443 0.348820 O\n0.721595 0.780609 0.348823 O\n0.750569 0.006529 0.558380 O\n0.249432 0.506529 0.441620 O\n0.221595 0.280610 0.151177 O\n0.278406 0.732442 0.651180 O\n0.270978 0.006527 0.917605 O\n0.229023 0.006527 0.417605 O\n0.221594 0.732442 0.151180 O\n0.778406 0.780609 0.848823 O\n0.250568 0.506529 0.941620 O\n0.278406 0.280610 0.651177 O\n0.749433 0.006529 0.058380 O\n",
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{
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"structure_string": "Na4 Sc4 Ti4 O16\n1.0\n3.052769 -0.000000 0.000000\n0.000000 9.322526 0.000000\n-0.000000 -0.000000 10.945995\nNa Sc Ti O\n4 4 4 16\ndirect\n0.500000 0.252258 0.900119 Na\n0.500000 0.752258 0.099881 Na\n-0.000000 0.740168 0.597686 Na\n-0.000000 0.240168 0.402314 Na\n0.500000 0.425154 0.142345 Sc\n0.500000 0.925155 0.857655 Sc\n0.500000 0.421661 0.648636 Sc\n0.500000 0.921661 0.351363 Sc\n-0.000000 0.081670 0.139890 Ti\n-0.000000 0.581670 0.860110 Ti\n-0.000000 0.061589 0.635125 Ti\n-0.000000 0.561590 0.364874 Ti\n0.500000 0.529627 0.967651 O\n0.500000 0.029626 0.032348 O\n-0.000000 0.073225 0.810596 O\n-0.000000 0.573225 0.189404 O\n0.500000 0.923801 0.664861 O\n0.500000 0.423801 0.335138 O\n-0.000000 0.394327 0.779041 O\n0.500000 0.698573 0.399058 O\n0.500000 0.625068 0.743510 O\n0.500000 0.125068 0.256490 O\n-0.000000 0.284953 0.088903 O\n-0.000000 0.784954 0.911096 O\n-0.000000 0.987929 0.466673 O\n0.500000 0.198573 0.600941 O\n-0.000000 0.894327 0.220958 O\n-0.000000 0.487928 0.533327 O\n",
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{
"id": "jvasp-42908",
"created_at": "2022-09-04T14:38:09.701272Z",
"updated_at": "2022-09-04T14:38:09.701297Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.989563 0.000000 -0.000000\n-2.494781 1.440362 7.850820\n2.494781 -4.321088 -0.000000\nLi Mn P O\n2 2 2 8\ndirect\n0.141710 0.425130 0.141710 Li\n0.433798 0.301397 0.433799 Li\n0.012989 0.038966 0.012989 Mn\n0.562516 0.687547 0.562517 Mn\n0.864430 0.593290 0.864431 P\n0.711072 0.133220 0.711073 P\n0.149437 0.531427 0.557581 O\n0.017923 0.195084 0.751094 O\n0.426066 0.195084 0.017924 O\n0.645623 0.936870 0.645625 O\n0.824407 0.531427 0.149437 O\n0.557580 0.531427 0.824408 O\n0.751093 0.195084 0.426066 O\n0.929879 0.789639 0.929881 O\n",
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{
"id": "jvasp-48139",
"created_at": "2022-09-04T14:36:56.067166Z",
"updated_at": "2022-09-04T14:36:56.067188Z",
"structure_string": "Li4 Ni4 C4 O16\n1.0\n0.000000 3.057665 0.009619\n9.164823 0.000000 0.000000\n0.000000 -2.647047 -9.044237\nLi Ni C O\n4 4 4 16\ndirect\n0.408082 0.602113 0.184367 Li\n0.591919 0.102113 0.315633 Li\n0.408082 0.897887 0.684368 Li\n0.591918 0.397887 0.815633 Li\n0.782887 0.881129 0.059559 Ni\n0.217114 0.381130 0.440441 Ni\n0.782887 0.618870 0.559560 Ni\n0.217114 0.118870 0.940441 Ni\n0.065847 0.661128 0.866302 C\n0.934154 0.161128 0.633699 C\n0.065847 0.838872 0.366302 C\n0.934154 0.338872 0.133698 C\n0.147396 0.527351 0.869352 O\n0.096606 0.233208 0.757775 O\n0.903395 0.733208 0.742225 O\n0.852605 0.027351 0.630648 O\n0.372617 0.493231 0.610671 O\n0.844289 0.234786 0.507369 O\n0.155712 0.765213 0.492631 O\n0.372617 0.006769 0.110670 O\n0.147396 0.972649 0.369352 O\n0.096606 0.266792 0.257775 O\n0.903395 0.766792 0.242225 O\n0.852605 0.472649 0.130648 O\n0.627384 0.993230 0.889330 O\n0.844289 0.265213 0.007369 O\n0.627384 0.506769 0.389330 O\n0.155712 0.734786 0.992631 O\n",
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{
"id": "jvasp-96750",
"created_at": "2022-09-04T14:36:15.811286Z",
"updated_at": "2022-09-04T14:36:15.811306Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.017930 0.000000 0.000000\n0.000000 6.795420 0.000000\n0.000000 0.000000 8.912388\nNa Co P O\n4 4 4 16\ndirect\n0.029728 0.750000 0.647195 Na\n0.970272 0.250000 0.352805 Na\n0.529728 0.250000 0.852805 Na\n0.470272 0.750000 0.147195 Na\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.536007 0.750000 0.823315 P\n0.963993 0.750000 0.323315 P\n0.463993 0.250000 0.176685 P\n0.036007 0.250000 0.676685 P\n0.255709 0.750000 0.382728 O\n0.755709 0.250000 0.117273 O\n0.182215 0.435897 0.620668 O\n0.550873 0.750000 0.647093 O\n0.050873 0.250000 0.852908 O\n0.449127 0.250000 0.352907 O\n0.949127 0.750000 0.147093 O\n0.682215 0.935897 0.879333 O\n0.182215 0.064103 0.620668 O\n0.317785 0.435897 0.120668 O\n0.817785 0.564103 0.379332 O\n0.317785 0.064103 0.120668 O\n0.817785 0.935897 0.379332 O\n0.682215 0.564103 0.879333 O\n0.244291 0.750000 0.882728 O\n0.744291 0.250000 0.617273 O\n",
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"formula_full": "Na4 Co4 P4 O16",
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{
"id": "jvasp-47710",
"created_at": "2022-09-04T14:37:29.046171Z",
"updated_at": "2022-09-04T14:37:29.046192Z",
"structure_string": "Li3 Co3 Si3 O12\n1.0\n2.740829 -4.747255 -0.000000\n2.740829 4.747255 -0.000000\n-0.000000 -0.000000 11.283955\nLi Co Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.333333 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.666667 Co\n0.500000 0.500000 0.833333 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.166667 Si\n0.391763 0.221637 0.918771 O\n0.391763 0.170126 0.414561 O\n0.829874 0.221638 0.081228 O\n0.778363 0.170126 0.585438 O\n0.170126 0.778363 0.081228 O\n0.221637 0.391763 0.747894 O\n0.608237 0.778363 0.918771 O\n0.608237 0.829874 0.414561 O\n0.829874 0.608237 0.252106 O\n0.170126 0.391763 0.252106 O\n0.221638 0.829874 0.585438 O\n0.778363 0.608237 0.747894 O\n",
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{
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"created_at": "2022-09-04T14:35:57.778700Z",
"updated_at": "2022-09-04T14:35:57.778710Z",
"structure_string": "Cu4 H4 I4 O16\n1.0\n11.072143 0.000000 0.000000\n0.000000 6.725067 0.000000\n0.000000 -0.000000 4.534660\nCu H I O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.493857 0.250000 0.912505 H\n-0.006143 0.250000 0.587495 H\n0.506143 0.750000 0.087495 H\n0.006143 0.750000 0.412505 H\n0.758335 0.750000 0.032751 I\n0.258335 0.750000 0.467249 I\n0.241665 0.250000 0.967249 I\n0.741665 0.250000 0.532751 I\n0.029944 0.250000 0.789757 O\n0.529944 0.250000 0.710243 O\n0.160610 0.047721 0.182477 O\n0.660610 0.452280 0.317523 O\n0.839390 0.547721 0.817523 O\n0.339390 0.952280 0.682477 O\n0.839390 0.952280 0.817523 O\n0.382509 0.250000 0.181134 O\n0.160610 0.452280 0.182477 O\n0.660610 0.047721 0.317523 O\n0.617491 0.750000 0.818866 O\n0.117491 0.750000 0.681134 O\n0.470056 0.750000 0.289757 O\n0.882509 0.250000 0.318866 O\n0.339390 0.547721 0.682477 O\n0.970056 0.750000 0.210243 O\n",
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{
"id": "jvasp-52286",
"created_at": "2022-09-04T14:37:02.549694Z",
"updated_at": "2022-09-04T14:37:02.549720Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.887072 0.000000 0.000000\n-0.000000 6.824104 0.000000\n0.000000 0.000000 10.667337\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.887898 0.750000 0.578164 Si\n0.612101 0.750000 0.078164 Si\n0.387898 0.250000 0.921836 Si\n0.112101 0.250000 0.421836 Si\n0.064182 0.750000 0.279960 Bi\n0.435817 0.750000 0.779961 Bi\n0.564182 0.250000 0.220040 Bi\n0.935817 0.250000 0.720040 Bi\n0.253015 0.062931 0.343583 O\n0.280587 0.750000 0.072585 O\n0.219413 0.750000 0.572585 O\n0.246985 0.062931 0.843583 O\n0.246985 0.437069 0.843583 O\n0.246111 0.250000 0.062411 O\n0.753889 0.750000 0.937589 O\n0.746985 0.937068 0.656417 O\n0.753014 0.562931 0.156417 O\n0.780586 0.250000 0.427415 O\n0.719413 0.250000 0.927415 O\n0.746985 0.562931 0.656417 O\n0.253015 0.437069 0.343583 O\n0.746110 0.750000 0.437589 O\n0.753014 0.937068 0.156417 O\n0.253889 0.250000 0.562411 O\n",
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{
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"created_at": "2022-09-04T14:38:30.088755Z",
"updated_at": "2022-09-04T14:38:30.088773Z",
"structure_string": "Dy2 Mo2 Cl2 O8\n1.0\n6.083768 0.015005 1.515417\n1.759971 5.823655 1.515417\n0.005781 0.004303 6.838316\nDy Mo Cl O\n2 2 2 8\ndirect\n0.778381 0.778382 0.108799 Dy\n0.221619 0.221619 0.891202 Dy\n0.362551 0.362551 0.269715 Mo\n0.637449 0.637450 0.730286 Mo\n0.009087 0.009087 0.238698 Cl\n0.990913 0.990914 0.761303 Cl\n0.110314 0.490297 0.153475 O\n0.490296 0.110315 0.153475 O\n0.294507 0.294507 0.536144 O\n0.509703 0.889686 0.846527 O\n0.705493 0.705494 0.463857 O\n0.889685 0.509704 0.846527 O\n0.542244 0.542245 0.201816 O\n0.457756 0.457756 0.798185 O\n",
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{
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"created_at": "2022-09-04T14:38:50.138828Z",
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"structure_string": "Fe4 S4 O16 F4\n1.0\n6.966962 -0.000005 -0.000006\n-0.000008 6.463328 -3.633736\n0.000003 -0.032742 7.367861\nFe S O F\n4 4 16 4\ndirect\n0.749999 0.750001 -0.000001 Fe\n0.250000 0.750001 0.500000 Fe\n0.250000 0.250000 -0.000000 Fe\n0.749999 0.250001 0.499999 Fe\n0.857285 0.500001 0.250000 S\n0.357286 0.000001 0.250000 S\n0.642714 0.000001 0.750000 S\n0.142713 0.500001 0.750000 S\n0.268619 0.397946 0.833769 O\n0.768619 0.897945 0.833769 O\n0.231379 0.102056 0.166231 O\n0.731380 0.602056 0.166231 O\n0.768620 0.102057 0.666231 O\n0.268619 0.602056 0.666231 O\n0.731380 0.397946 0.333768 O\n0.231379 0.897945 0.333769 O\n0.478662 0.157804 0.421376 O\n0.521337 0.842198 0.578623 O\n0.978662 0.657804 0.421375 O\n0.021337 0.657803 0.921375 O\n0.521337 0.157804 0.921376 O\n0.478662 0.842198 0.078623 O\n0.978662 0.342198 0.078624 O\n0.021337 0.342198 0.578624 O\n0.161585 0.000001 0.750000 F\n0.338415 0.500000 0.250000 F\n0.838414 0.000001 0.250000 F\n0.661584 0.500001 0.750000 F\n",
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{
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"structure_string": "Li3 Co3 Si3 O12\n1.0\n2.667442 -4.620146 -0.000000\n2.667442 4.620146 0.000000\n0.000000 0.000000 12.062891\nLi Co Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n-0.000000 0.500000 0.833333 Co\n0.500000 0.500000 0.166667 Co\n0.500000 -0.000000 0.500000 Co\n-0.000000 0.500000 0.333333 Si\n0.500000 0.500000 0.666667 Si\n0.500000 -0.000000 0.000000 Si\n0.814060 0.608901 0.259130 O\n0.794840 0.608901 0.740870 O\n0.391098 0.185939 0.074204 O\n0.391098 0.205159 0.592463 O\n0.608901 0.794840 0.592463 O\n0.205159 0.814061 0.925796 O\n0.205159 0.391098 0.740870 O\n0.185939 0.391098 0.259130 O\n0.794841 0.185939 0.925796 O\n0.185939 0.794841 0.407537 O\n0.608901 0.814060 0.074204 O\n0.814061 0.205159 0.407537 O\n",
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"density_atomic": 0.0706296754558381,
"volume": 297.3254494582869,
"volume_molar": 8.526360515086045,
"formula_full": "Li3 Co3 Si3 O12",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4482619285714287,
"spacegroup": 181
},
{
"id": "jvasp-117045",
"created_at": "2022-09-04T14:38:47.266491Z",
"updated_at": "2022-09-04T14:38:47.266511Z",
"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n6.236140 0.011289 -3.524390\n-2.102886 5.866814 -3.531184\n-0.024748 -0.011289 7.163110\nHf Cr Cu S\n2 2 2 8\ndirect\n0.249951 0.750000 -0.000048 Hf\n0.250048 0.250000 0.500048 Hf\n0.249999 0.750006 0.500006 Cr\n0.749999 0.749993 -0.000006 Cr\n0.880855 0.130855 0.750000 Cu\n0.619145 0.369145 0.250000 Cu\n0.501309 0.979498 0.978200 S\n0.010639 0.507904 0.502684 S\n0.501297 0.523109 0.521799 S\n0.505219 0.507955 0.997315 S\n0.998702 0.520501 0.021811 S\n0.994779 0.992095 0.002736 S\n0.998689 0.976890 0.478188 S\n0.489360 -0.007956 0.497264 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.365236329034419,
"density_atomic": 0.05355806058577384,
"volume": 261.3985616148076,
"volume_molar": 11.24413523218503,
"formula_full": "Hf2 Cr2 Cu2 S8",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.682688692857144,
"spacegroup": 74
}
]
}