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{
"id": "jvasp-122055",
"created_at": "2022-09-04T14:38:52.397631Z",
"updated_at": "2022-09-04T14:38:52.397656Z",
"structure_string": "Nd1 Fe4 Cu3 O12\n1.0\n5.927219 -0.000000 -2.095588\n-2.963609 5.133122 -2.095588\n-0.000000 -0.000000 6.286765\nNd Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.303234 0.820419 0.123654 O\n0.696766 0.179580 0.876346 O\n0.482815 0.303234 0.179580 O\n0.517185 0.696765 0.820420 O\n0.123654 0.303234 0.820420 O\n0.820420 0.123654 0.303235 O\n0.179580 0.482815 0.303235 O\n0.820419 0.517185 0.696766 O\n0.696765 0.820419 0.517185 O\n0.179580 0.876346 0.696766 O\n0.876346 0.696765 0.179580 O\n0.303235 0.179580 0.482815 O\n",
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{
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{
"id": "jvasp-121994",
"created_at": "2022-09-04T14:38:53.390619Z",
"updated_at": "2022-09-04T14:38:53.390645Z",
"structure_string": "Er1 Al3 B4 O12\n1.0\n5.713598 -0.010657 -1.465674\n-1.886606 5.393147 -1.465674\n-0.007577 -0.010657 5.898588\nEr Al B O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Er\n-0.000001 0.444698 0.555302 Al\n0.444698 0.555302 0.000001 Al\n0.555301 -0.000001 0.444699 Al\n0.500000 0.500000 0.500001 B\n0.500000 0.056254 0.943746 B\n0.056254 0.943746 0.500001 B\n0.943745 0.500000 0.056256 B\n0.369744 0.219256 0.971045 O\n0.780743 0.630255 0.028956 O\n0.028955 0.780743 0.630256 O\n0.630255 0.028955 0.780744 O\n0.091956 0.500000 0.908043 O\n0.648768 0.351231 0.500001 O\n0.500000 0.908043 0.091958 O\n0.351231 0.500000 0.648769 O\n0.971044 0.369744 0.219258 O\n0.500000 0.648768 0.351233 O\n0.908043 0.091956 0.500001 O\n0.219256 0.971045 0.369746 O\n",
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{
"id": "jvasp-117195",
"created_at": "2022-09-04T14:38:49.354834Z",
"updated_at": "2022-09-04T14:38:49.354856Z",
"structure_string": "Sr4 Pr2 Fe6 O18\n1.0\n5.414683 -0.001073 0.034149\n2.712013 4.686553 0.034149\n-0.042284 -0.024379 13.272983\nSr Pr Fe O\n4 2 6 18\ndirect\n0.833082 0.833083 0.082001 Sr\n0.166273 0.166273 0.418163 Sr\n0.166918 0.166917 0.917999 Sr\n0.833727 0.833727 0.581837 Sr\n0.502095 0.502095 0.750060 Pr\n0.497905 0.497905 0.249940 Pr\n0.165937 0.165937 0.665874 Fe\n0.834063 0.834063 0.334126 Fe\n0.499999 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.167346 0.167346 0.165898 Fe\n0.832654 0.832654 0.834102 Fe\n0.670922 0.179967 0.909159 O\n0.327917 0.327917 0.077712 O\n0.343856 0.343856 0.595071 O\n0.009016 0.009015 0.257788 O\n0.672083 0.672083 0.922288 O\n0.342901 0.836136 0.582082 O\n0.012532 0.509124 0.246058 O\n0.490876 0.987468 0.753941 O\n0.987468 0.490876 0.753941 O\n0.820032 0.329078 0.090840 O\n0.836136 0.342901 0.582082 O\n0.509124 0.012532 0.246058 O\n0.179968 0.670921 0.909159 O\n0.656144 0.656144 0.404929 O\n0.657099 0.163864 0.417917 O\n0.329078 0.820033 0.090840 O\n0.163864 0.657099 0.417917 O\n0.990984 0.990985 0.742212 O\n",
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{
"id": "jvasp-122067",
"created_at": "2022-09-04T14:38:52.674889Z",
"updated_at": "2022-09-04T14:38:52.674917Z",
"structure_string": "Tl8 Cu2 Te2 O12\n1.0\n5.750879 0.055614 1.706718\n0.552734 8.103026 3.394754\n-0.004599 0.031457 9.249604\nTl Cu Te O\n8 2 2 12\ndirect\n0.919960 0.110293 0.797741 Tl\n0.080039 0.889707 0.202259 Tl\n0.873882 0.254073 0.345412 Tl\n0.126118 0.745928 0.654588 Tl\n0.273080 0.390073 0.465863 Tl\n0.726919 0.609927 0.534136 Tl\n0.509285 0.923939 0.763050 Tl\n0.490714 0.076062 0.236950 Tl\n0.776065 0.444511 0.944281 Cu\n0.223935 0.555489 0.055718 Cu\n0.658711 0.668342 0.135487 Te\n0.341288 0.331658 0.864512 Te\n0.631126 0.256300 0.953457 O\n0.270321 0.108234 0.920510 O\n0.729678 0.891766 0.079489 O\n0.536944 0.347283 0.652413 O\n0.463055 0.652717 0.347586 O\n0.837126 0.665973 0.920070 O\n0.162873 0.334028 0.079929 O\n0.937794 0.574612 0.228585 O\n0.062205 0.425388 0.771414 O\n0.402553 0.560158 0.833286 O\n0.597446 0.439842 0.166714 O\n0.368874 0.743700 0.046543 O\n",
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"formula_full": "Tl8 Cu2 Te2 O12",
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{
"id": "jvasp-122516",
"created_at": "2022-09-04T14:38:54.825997Z",
"updated_at": "2022-09-04T14:38:54.826024Z",
"structure_string": "Li4 Ti2 V4 O12\n1.0\n5.716267 0.008733 -1.306951\n-0.291727 5.774299 -1.423220\n0.015629 -0.046038 6.580616\nLi Ti V O\n4 2 4 12\ndirect\n0.335082 0.849777 0.344399 Li\n0.835089 0.849778 0.344392 Li\n0.498246 0.483556 0.988936 Li\n0.998240 0.483553 0.988943 Li\n0.666669 0.666687 0.666675 Ti\n0.166660 0.666646 0.666663 Ti\n0.489486 0.010542 0.993183 V\n0.343843 0.322787 0.340154 V\n0.989538 0.010544 0.993192 V\n0.843792 0.322787 0.340147 V\n0.083547 0.088593 0.315810 O\n0.583535 0.088553 0.315812 O\n0.917361 0.890113 0.670945 O\n0.417342 0.890113 0.670948 O\n0.915969 0.443220 0.662391 O\n0.741957 0.767115 0.988142 O\n0.091371 0.566219 0.345194 O\n0.591371 0.566249 0.345189 O\n0.241957 0.767084 0.988146 O\n0.249794 0.244781 0.017523 O\n0.415987 0.443220 0.662388 O\n0.749781 0.244741 0.017525 O\n",
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{
"id": "jvasp-111646",
"created_at": "2022-09-04T14:38:54.506812Z",
"updated_at": "2022-09-04T14:38:54.506849Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.313166 -0.017011 -2.149509\n-2.250709 5.757471 -1.579444\n-0.010079 -0.009837 7.501614\nLi Mn Co O\n8 2 4 14\ndirect\n0.072421 0.563647 0.851033 Li\n0.634586 0.154630 0.715449 Li\n0.231512 0.706536 0.582999 Li\n0.787804 0.292495 0.436760 Li\n0.360515 0.856978 0.288024 Li\n0.913498 0.429214 0.130985 Li\n0.498018 0.998355 0.994461 Li\n0.565552 0.562367 0.851202 Li\n0.995577 0.995313 0.995505 Mn\n0.850514 0.853957 0.283077 Mn\n0.285722 0.286954 0.429963 Co\n0.430683 0.430540 0.142251 Co\n0.146302 0.146436 0.716384 Co\n0.715105 0.712533 0.573469 Co\n0.057007 0.278451 0.934165 O\n0.967694 0.737876 0.083102 O\n0.511564 0.284992 0.930714 O\n0.089919 0.865526 0.784715 O\n0.659424 0.433294 0.627105 O\n0.229894 0.010762 0.499482 O\n0.805756 0.583164 0.353529 O\n0.372475 0.154160 0.208619 O\n0.179235 0.406076 0.633590 O\n0.770083 0.989510 0.502794 O\n0.345006 0.559118 0.363112 O\n0.904421 0.128825 0.211577 O\n0.484772 0.714865 0.089056 O\n0.634944 0.863417 0.786872 O\n",
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{
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"created_at": "2022-09-04T14:38:54.193553Z",
"updated_at": "2022-09-04T14:38:54.193571Z",
"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n5.209751 -0.000036 -2.573963\n2.053114 6.198380 0.894688\n-0.017749 0.230501 6.548860\nLi Ti Mn O\n6 4 2 12\ndirect\n0.749989 0.333350 0.166643 Li\n0.250027 0.333296 0.166691 Li\n0.741648 0.005975 0.488238 Li\n0.244857 0.001309 0.488233 Li\n0.758385 0.660690 0.845094 Li\n0.255130 0.665358 0.845096 Li\n-0.025729 0.021512 -0.025227 Ti\n0.486517 0.026903 0.972028 Ti\n0.525722 0.645156 0.358550 Ti\n0.013477 0.639764 0.361298 Ti\n0.982199 0.360346 0.644033 Mn\n0.517792 0.306319 0.689295 Mn\n0.872019 0.337707 0.904753 O\n0.623703 -0.011257 0.745417 O\n0.120780 0.017587 0.750453 O\n0.876291 0.677927 0.587908 O\n0.379216 0.649081 0.582872 O\n0.632312 0.675901 0.102842 O\n0.134168 0.677059 0.106992 O\n0.867685 0.990769 0.230480 O\n0.365834 0.989605 0.226340 O\n0.627979 0.328956 0.428565 O\n0.135532 0.326180 0.428330 O\n0.364457 0.340486 0.904999 O\n",
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{
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"structure_string": "Hf1 H8 C6 O4\n1.0\n3.798253 0.078633 -0.402720\n1.497914 4.375610 0.705679\n-1.079130 -0.065941 9.724550\nHf H C O\n1 8 6 4\ndirect\n0.303681 0.829036 0.311185 Hf\n0.829182 0.372165 0.920726 H\n0.486980 0.199484 0.903669 H\n0.288726 0.900883 0.858791 H\n0.955131 0.718140 0.833794 H\n0.520950 0.220780 0.670758 H\n0.013815 0.352066 0.625375 H\n0.006862 0.900487 0.601318 H\n0.508110 0.756135 0.654130 H\n0.534766 0.409934 0.928263 C\n0.243207 0.696731 0.824379 C\n0.255265 0.706019 0.668365 C\n0.260690 0.440047 0.454662 C\n0.260449 0.414949 0.611199 C\n0.542871 0.406310 0.083495 C\n0.331098 0.645092 0.118505 O\n0.322865 0.153932 0.416257 O\n0.895990 0.659006 0.362006 O\n0.751365 0.159809 0.172847 O\n",
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{
"id": "jvasp-113789",
"created_at": "2022-09-04T14:38:49.378441Z",
"updated_at": "2022-09-04T14:38:49.378456Z",
"structure_string": "Ba2 Ta1 Co1 O6\n1.0\n4.910457 0.000000 2.835054\n1.636819 4.629623 2.835054\n0.000000 0.000000 5.670109\nBa Ta Co O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.749999 0.749999 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.499999 Co\n0.251495 0.251494 0.748505 O\n0.748506 0.748505 0.251493 O\n0.251495 0.748505 0.251494 O\n0.748506 0.251494 0.748505 O\n0.748506 0.251494 0.251494 O\n0.251495 0.748505 0.748505 O\n",
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{
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"created_at": "2022-09-04T14:38:49.368343Z",
"updated_at": "2022-09-04T14:38:49.368368Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.822957 -0.000000 0.000000\n0.000000 6.535723 0.000000\n-0.000000 -0.000000 9.676352\nLi Co Si O\n4 4 4 16\ndirect\n0.427180 0.782096 0.630868 Li\n0.572821 0.282097 0.869132 Li\n0.072821 0.217903 0.130868 Li\n0.927180 0.717903 0.369132 Li\n0.013986 0.058568 0.513401 Co\n0.986015 0.558568 0.986599 Co\n0.486014 0.941431 0.013401 Co\n0.513986 0.441432 0.486599 Co\n0.442542 0.016927 0.345701 Si\n0.557459 0.516927 0.154299 Si\n0.057459 0.983073 0.845701 Si\n0.942542 0.483073 0.654299 Si\n0.776486 0.001176 0.362898 O\n0.655271 0.514512 0.315527 O\n0.344729 0.014512 0.184473 O\n0.223515 0.501175 0.137102 O\n0.701031 0.728052 0.083268 O\n0.736201 0.349252 0.062520 O\n0.236200 0.150748 0.937480 O\n0.798970 0.271947 0.583268 O\n0.723515 -0.001176 0.862898 O\n0.844730 0.485488 0.815527 O\n0.155271 0.985487 0.684472 O\n0.276486 0.498824 0.637102 O\n0.298970 0.228053 0.416732 O\n0.763800 0.650748 0.562519 O\n0.201031 0.771947 0.916732 O\n0.263800 0.849251 0.437480 O\n",
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"density_atomic": 0.09179929491838312,
"volume": 305.0132359392763,
"volume_molar": 6.560116573176474,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.437869071428572,
"spacegroup": 19
},
{
"id": "jvasp-119302",
"created_at": "2022-09-04T14:38:49.392289Z",
"updated_at": "2022-09-04T14:38:49.392322Z",
"structure_string": "Ni4 Hg4 O2 F12\n1.0\n7.379820 -0.000000 0.000000\n-3.689909 5.218321 -3.689910\n-0.000000 -0.000000 7.379820\nNi Hg O F\n4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.500000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.125000 0.750000 0.375000 O\n0.875000 0.250000 0.625000 O\n0.177731 0.855464 0.927731 F\n0.177731 0.250000 0.927731 F\n0.572268 0.250000 0.322268 F\n0.572268 0.644536 0.322268 F\n0.822269 0.144536 0.072268 F\n0.572268 0.250000 0.927731 F\n0.822268 0.750000 0.677731 F\n0.822268 0.750000 0.072268 F\n0.427731 0.750000 0.677731 F\n0.427731 0.750000 0.072268 F\n0.427731 0.355464 0.677731 F\n0.177731 0.250000 0.322268 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ni",
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-Ni-O",
"density": 7.578873533293339,
"density_atomic": 0.07741058540267837,
"volume": 284.1988584062408,
"volume_molar": 7.779479677971324,
"formula_full": "Ni4 Hg4 O2 F12",
"formula_reduced": "Ni2Hg2OF6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 0.0,
"spacegroup": 227
}
]
}