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{
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"results": [
{
"id": "jvasp-44597",
"created_at": "2022-09-04T14:38:33.632146Z",
"updated_at": "2022-09-04T14:38:33.632182Z",
"structure_string": "Li4 Mn2 Sn2 O8\n1.0\n6.101300 -0.222778 -0.102389\n0.149005 6.103547 -0.102389\n-3.195856 -3.006908 4.393192\nLi Mn Sn O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 -0.000000 -0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000001 0.500000 Mn\n-0.000000 -0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.242860 0.757081 0.020640 O\n0.264398 0.238254 0.501326 O\n0.242919 0.757141 0.479359 O\n0.761746 0.735602 -0.001327 O\n0.238255 0.264398 0.001326 O\n0.757081 0.242859 0.520640 O\n0.735602 0.761745 0.498673 O\n0.757140 0.242918 0.979359 O\n",
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{
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"updated_at": "2022-09-04T14:38:47.019509Z",
"structure_string": "Li4 Ni6 Sn2 O16\n1.0\n5.810193 0.042623 -0.011131\n-0.044806 5.952090 0.210269\n0.015788 -0.004513 8.315877\nLi Ni Sn O\n4 6 2 16\ndirect\n0.000026 0.238422 0.119194 Li\n0.500020 0.738425 0.619192 Li\n-0.000020 0.761577 0.880808 Li\n0.499973 0.261576 0.380807 Li\n0.250000 0.750000 0.250002 Ni\n-0.000003 0.499999 0.500000 Ni\n0.749997 0.250000 0.750001 Ni\n0.750000 0.749999 0.250001 Ni\n0.500002 0.000002 -0.000000 Ni\n0.250001 0.250002 0.750001 Ni\n-0.000000 -0.000005 0.500001 Sn\n0.500000 0.500002 -0.000001 Sn\n0.000015 0.966410 0.251791 O\n0.731339 0.764906 0.016730 O\n0.231334 0.264902 0.516731 O\n0.499985 0.533591 0.248209 O\n-0.000012 0.033592 0.748211 O\n0.500010 0.466408 0.751790 O\n0.268666 0.235097 0.983270 O\n0.500073 0.029455 0.764758 O\n0.731347 0.235202 0.983304 O\n0.231343 0.735199 0.483306 O\n0.499937 0.970551 0.235243 O\n-0.000076 0.470545 0.735245 O\n0.768650 0.264795 0.516697 O\n0.000064 0.529451 0.264756 O\n0.768660 0.735094 0.483269 O\n0.268658 0.764805 0.016693 O\n",
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"density_atomic": 0.09735445462756794,
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"formula_full": "Li4 Ni6 Sn2 O16",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
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{
"id": "jvasp-112384",
"created_at": "2022-09-04T14:38:40.712731Z",
"updated_at": "2022-09-04T14:38:40.712759Z",
"structure_string": "Al1 In3 Cu4 Se8\n1.0\n5.587022 0.000234 1.553120\n2.579133 6.446578 1.547392\n-0.007084 0.034854 10.859953\nAl In Cu Se\n1 3 4 8\ndirect\n0.247302 0.375830 0.124638 Al\n0.252531 0.874192 0.625431 In\n0.500978 0.249735 0.754790 In\n0.498695 0.750545 0.245020 In\n0.748997 0.616678 0.880869 Cu\n0.751637 0.133132 0.368882 Cu\n0.993254 0.001651 0.005518 Cu\n0.006392 0.498133 0.494592 Cu\n0.359896 0.682941 0.050521 Se\n0.381083 0.204187 0.547542 Se\n0.897171 0.424252 0.312914 Se\n0.876636 0.916995 0.831644 Se\n0.103522 0.311485 0.952152 Se\n0.092778 0.815875 0.435102 Se\n0.665783 0.559924 0.686189 Se\n0.623348 0.084437 0.184194 Se\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.04091574880765878,
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"formula_full": "Al1 In3 Cu4 Se8",
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{
"id": "jvasp-112118",
"created_at": "2022-09-04T14:38:42.728773Z",
"updated_at": "2022-09-04T14:38:42.728807Z",
"structure_string": "Cd1 H18 C11 O4\n1.0\n3.983606 0.101715 0.447062\n1.088914 4.288569 0.573912\n0.230135 -0.074990 15.660498\nCd H C O\n1 18 11 4\ndirect\n0.042472 0.940553 0.144939 Cd\n0.907798 0.670362 0.485841 H\n0.183625 0.216676 0.397842 H\n0.933116 0.283720 0.883779 H\n0.213563 0.363004 0.741124 H\n0.100165 0.728307 0.679572 H\n0.950822 0.109023 0.548441 H\n0.322429 0.107114 0.597956 H\n0.313136 0.637461 0.523623 H\n0.536042 0.290224 0.845530 H\n0.211054 0.719369 0.937506 H\n0.608494 0.760359 0.964456 H\n0.495693 0.831607 0.770662 H\n0.866518 0.839814 0.818958 H\n0.720862 0.217998 0.688502 H\n0.609144 0.583328 0.626998 H\n0.166225 0.771427 0.333984 H\n0.570148 0.732199 0.370562 H\n0.591848 0.178717 0.435702 H\n0.484078 0.356692 0.027112 C\n0.482052 0.588843 0.947400 C\n0.680177 0.440009 0.866365 C\n0.745989 0.682704 0.792558 C\n0.991556 0.543783 0.715423 C\n0.343349 0.349017 0.420623 C\n0.075397 0.261423 0.575624 C\n0.155660 0.500059 0.502286 C\n0.410964 0.596051 0.348803 C\n0.605106 0.481121 0.264563 C\n0.830630 0.401799 0.652638 C\n0.236181 0.416809 0.088013 O\n0.575002 0.683436 0.196911 O\n0.800367 0.203442 0.264465 O\n0.736866 0.107466 0.030218 O\n",
"nsites": 34,
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],
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"density_atomic": 0.12805251217473165,
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"formula_full": "Cd1 H18 C11 O4",
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{
"id": "jvasp-111698",
"created_at": "2022-09-04T14:38:40.717262Z",
"updated_at": "2022-09-04T14:38:40.717284Z",
"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n9.815257 -0.000000 -0.000000\n-4.907628 8.500262 0.000000\n0.000000 0.000000 6.198248\nSm Mn Ga S\n6 2 2 14\ndirect\n0.777019 0.155014 0.236222 Sm\n0.377996 0.222981 0.236222 Sm\n0.844986 0.622004 0.236222 Sm\n0.222981 0.844985 0.736222 Sm\n0.622004 0.777019 0.736222 Sm\n0.155014 0.377995 0.736222 Sm\n0.000000 0.000000 0.036001 Mn\n0.000000 0.000000 0.536001 Mn\n0.666667 0.333333 0.659651 Ga\n0.333333 0.666667 0.159650 Ga\n0.432004 0.521158 0.006254 S\n0.478842 0.910846 0.006254 S\n0.089153 0.567996 0.006254 S\n0.567996 0.478842 0.506255 S\n0.521158 0.089153 0.506255 S\n0.910847 0.432004 0.506255 S\n0.242420 0.139324 0.813090 S\n0.757580 0.860676 0.313089 S\n0.139323 0.896903 0.313089 S\n0.896904 0.757580 0.813090 S\n0.666667 0.333333 0.024655 S\n0.860677 0.103096 0.813090 S\n0.103096 0.242420 0.313089 S\n0.333333 0.666667 0.524655 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.1389282867519,
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"volume": 517.1338144907884,
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"formula_full": "Sm6 Mn2 Ga2 S14",
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},
{
"id": "jvasp-117258",
"created_at": "2022-09-04T14:38:46.994381Z",
"updated_at": "2022-09-04T14:38:46.994408Z",
"structure_string": "Li4 Ti2 Cr6 O16\n1.0\n5.062906 -0.016409 2.910565\n-1.688528 9.578580 2.885704\n-0.019262 0.001965 5.840013\nLi Ti Cr O\n4 2 6 16\ndirect\n0.186847 0.062283 0.124564 Li\n0.686834 0.562282 0.124582 Li\n0.313159 0.437718 0.875435 Li\n0.813162 0.937718 0.875413 Li\n0.750006 0.249999 0.500000 Ti\n0.249996 0.750001 0.499996 Ti\n0.999996 0.499999 0.500005 Cr\n0.500006 0.000001 0.499991 Cr\n0.750004 0.250001 0.000000 Cr\n0.250005 0.250001 0.500000 Cr\n0.249997 0.749999 -0.000002 Cr\n0.749996 0.749999 0.499997 Cr\n0.392102 0.130696 0.714761 O\n0.154528 0.869292 0.738589 O\n0.654523 0.369288 0.738599 O\n0.607903 0.869305 0.285225 O\n0.107905 0.369304 0.285239 O\n0.892092 0.630695 0.714769 O\n0.345467 0.630709 0.261405 O\n0.894681 0.631565 0.263154 O\n0.118798 0.857378 0.261384 O\n0.618806 0.357378 0.261387 O\n0.605315 0.868433 0.736843 O\n0.105319 0.368434 0.736851 O\n0.881205 0.142622 0.738613 O\n0.394688 0.131569 0.263146 O\n0.845483 0.130711 0.261402 O\n0.381194 0.642622 0.738611 O\n",
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"formula_full": "Li4 Ti2 Cr6 O16",
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{
"id": "jvasp-111675",
"created_at": "2022-09-04T14:38:40.722473Z",
"updated_at": "2022-09-04T14:38:40.722499Z",
"structure_string": "In2 As2 H4 O10\n1.0\n5.505528 0.000641 -0.435932\n-1.769789 5.411117 -0.848389\n-0.011651 -0.054934 6.749738\nIn As H O\n2 2 4 10\ndirect\n0.631012 0.725988 0.221474 In\n0.368989 0.274013 0.778526 In\n0.738017 0.879649 0.742824 As\n0.261984 0.120352 0.257176 As\n0.891555 0.362302 0.271964 H\n0.108446 0.637699 0.728037 H\n0.071462 0.615673 0.210947 H\n0.928539 0.384328 0.789054 H\n0.940907 0.071456 0.270021 O\n0.059093 0.928545 0.729980 O\n0.458409 0.240490 0.479223 O\n0.541592 0.759511 0.520778 O\n0.651525 0.651881 0.891718 O\n0.691367 0.147829 0.859599 O\n0.348476 0.348120 0.108283 O\n0.917985 0.542631 0.276367 O\n0.308634 0.852172 0.140402 O\n0.082015 0.457370 0.723634 O\n",
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"volume": 200.76303461783806,
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"formula_full": "In2 As2 H4 O10",
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},
{
"id": "jvasp-116904",
"created_at": "2022-09-04T14:38:47.721282Z",
"updated_at": "2022-09-04T14:38:47.721315Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n4.974131 -0.060680 1.197386\n-0.297030 4.965625 1.197386\n-0.055723 -0.058437 10.391375\nLi Fe Si O\n2 2 4 12\ndirect\n0.859893 0.636888 0.334881 Li\n0.636888 0.859893 0.834881 Li\n0.771319 0.036654 0.506725 Fe\n0.036653 0.771320 0.006724 Fe\n-0.020410 0.357369 0.830824 Si\n0.563261 0.456499 0.662956 Si\n0.456498 0.563261 0.162956 Si\n0.357369 -0.020411 0.330824 Si\n0.133645 0.985454 0.467813 O\n0.350977 0.246193 0.209304 O\n0.246193 0.350977 0.709304 O\n0.698478 0.395158 0.515122 O\n0.714187 0.272460 0.776761 O\n0.603562 0.771969 0.665438 O\n0.771968 0.603562 0.165437 O\n0.395158 0.698479 0.015122 O\n0.656984 0.951938 0.360144 O\n0.951937 0.656984 0.860144 O\n0.985454 0.133645 0.967813 O\n0.272461 0.714188 0.276761 O\n",
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],
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"formula_full": "Li2 Fe2 Si4 O12",
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{
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"created_at": "2022-09-04T14:38:33.629570Z",
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"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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],
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"volume": 141.43255663134565,
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"formula_full": "Li2 Ti2 Ni2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-105005",
"created_at": "2022-09-04T14:38:47.266323Z",
"updated_at": "2022-09-04T14:38:47.266351Z",
"structure_string": "K2 Rb1 Tm1 Cl6\n1.0\n6.854098 -0.000000 3.957215\n2.284699 6.462106 3.957215\n-0.000000 -0.000000 7.914431\nK Rb Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750001 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n0.769526 0.230474 0.230474 Cl\n0.230474 0.230474 0.769526 Cl\n0.230474 0.769527 0.769526 Cl\n0.230474 0.769527 0.230474 Cl\n0.769526 0.230474 0.769526 Cl\n0.769526 0.769527 0.230474 Cl\n",
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],
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{
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"created_at": "2022-09-04T14:38:42.722593Z",
"updated_at": "2022-09-04T14:38:42.722620Z",
"structure_string": "Li6 Si2 Ni6 O16\n1.0\n5.029030 -0.012362 0.000002\n-1.301772 9.463353 0.000007\n-0.000000 -0.000000 5.551767\nLi Si Ni O\n6 2 6 16\ndirect\n0.000000 0.000000 0.499999 Li\n0.500000 0.499999 0.500000 Li\n0.500001 0.000000 0.244124 Li\n-0.000002 0.500000 0.244123 Li\n0.500001 0.000000 0.755876 Li\n-0.000001 0.500000 0.755877 Li\n0.750000 0.250000 -0.000000 Si\n0.250000 0.750000 0.000000 Si\n0.250000 0.250000 0.753918 Ni\n0.250000 0.250000 0.246084 Ni\n0.250001 0.749999 0.500001 Ni\n0.750000 0.750000 0.753917 Ni\n0.750000 0.750000 0.246084 Ni\n0.750001 0.250000 0.500000 Ni\n0.140712 0.858140 0.760139 O\n0.640712 0.358141 0.760141 O\n0.359287 0.641859 0.239862 O\n0.859288 0.141860 0.239860 O\n0.140712 0.858140 0.239862 O\n0.640712 0.358140 0.239860 O\n0.623495 0.860331 0.500001 O\n0.420244 0.148465 0.000001 O\n0.876505 0.639669 0.500000 O\n0.376501 0.139670 0.500001 O\n0.579756 0.851534 0.000000 O\n0.079758 0.351535 0.000000 O\n0.920243 0.648465 0.000000 O\n0.859289 0.141860 0.760140 O\n0.123499 0.360330 0.500000 O\n0.359288 0.641860 0.760138 O\n",
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"formula_full": "Li6 Si2 Ni6 O16",
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{
"id": "jvasp-111969",
"created_at": "2022-09-04T14:38:42.717168Z",
"updated_at": "2022-09-04T14:38:42.717193Z",
"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.060846180181761,
"density_atomic": 0.10485699464964386,
"volume": 286.10394662023526,
"volume_molar": 5.743194128461943,
"formula_full": "Li8 Ni6 O4 F12",
"formula_reduced": "Li4Ni3(OF3)2",
"formula_anonymous": "A2B3C4D6",
"energy_above_hull": 0.6719170596666666,
"spacegroup": 2
}
]
}