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{
"id": "jvasp-22415",
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"updated_at": "2022-09-04T14:37:11.885525Z",
"structure_string": "Sr6 Mg2 Ir2 O12\n1.0\n6.713100 0.009713 -0.271692\n-0.283302 6.707126 -0.271692\n0.009299 0.009713 6.718588\nSr Mg Ir O\n6 2 2 12\ndirect\n0.884453 0.249999 0.615547 Sr\n0.384453 0.115546 0.750000 Sr\n0.750000 0.384453 0.115547 Sr\n0.115547 0.750000 0.384454 Sr\n0.615547 0.884453 0.250001 Sr\n0.250000 0.615547 0.884454 Sr\n0.750000 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.095554 0.288520 0.963869 O\n0.788521 0.595553 0.463869 O\n0.536131 0.211479 0.404447 O\n0.404447 0.536131 0.211480 O\n0.211480 0.404446 0.536132 O\n0.711480 0.036130 0.904447 O\n0.904447 0.711479 0.036132 O\n0.036132 0.904447 0.711480 O\n0.463869 0.788520 0.595554 O\n0.595554 0.463868 0.788521 O\n0.963869 0.095553 0.288521 O\n0.288521 0.963869 0.095554 O\n",
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{
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"structure_string": "H4 W4 O14\n1.0\n6.711268 0.062408 0.013595\n-2.785655 6.372483 -0.204106\n-0.075884 -3.139976 6.525446\nH W O\n4 4 14\ndirect\n0.613690 0.599677 -0.011726 H\n0.352681 0.885065 0.547458 H\n0.377502 0.070848 0.068712 H\n0.859614 0.356705 0.759115 H\n0.966058 0.557956 0.509985 W\n0.068214 0.093270 0.570125 W\n0.470283 0.504955 0.378672 W\n0.938933 0.949841 0.013846 W\n0.324481 0.311719 0.583739 O\n0.740443 0.049044 0.011879 O\n0.482485 0.751502 0.602854 O\n0.942996 0.984298 0.283589 O\n0.908381 0.299014 0.626885 O\n0.281918 0.136390 0.147825 O\n0.067271 0.123596 0.833037 O\n0.071949 0.748384 0.788941 O\n0.665006 0.350330 0.394109 O\n0.825619 0.739935 0.471622 O\n0.200296 0.859750 0.492935 O\n0.738184 0.625597 0.911541 O\n0.481313 0.579182 0.175783 O\n0.122693 0.422928 0.339064 O\n",
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{
"id": "jvasp-49197",
"created_at": "2022-09-04T14:37:17.911928Z",
"updated_at": "2022-09-04T14:37:17.911950Z",
"structure_string": "Li12 Zn2 O8\n1.0\n6.524001 0.000000 0.000000\n0.000000 6.524001 -0.000000\n0.000000 -0.000000 4.638904\nLi Zn O\n12 2 8\ndirect\n0.500000 0.000000 0.960092 Li\n0.282473 0.717527 0.500000 Li\n0.000000 0.500000 0.039907 Li\n0.217527 0.217527 0.000000 Li\n0.782473 0.782473 0.000000 Li\n0.717527 0.282473 0.500000 Li\n0.500000 0.000000 0.460092 Li\n0.282473 0.282473 0.500000 Li\n0.717527 0.717527 0.500000 Li\n0.782473 0.217527 0.000000 Li\n0.000000 0.500000 0.539907 Li\n0.217527 0.782473 0.000000 Li\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.764371 0.500000 0.779995 O\n0.235629 0.500000 0.779995 O\n0.000000 0.735629 0.279995 O\n0.735629 0.000000 0.720004 O\n0.500000 0.764371 0.220005 O\n0.500000 0.235629 0.220005 O\n0.000000 0.264371 0.279995 O\n0.264371 0.000000 0.720004 O\n",
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{
"id": "jvasp-12833",
"created_at": "2022-09-04T14:37:12.446882Z",
"updated_at": "2022-09-04T14:37:12.446912Z",
"structure_string": "K4 B4 S14\n1.0\n6.408078 -0.000000 2.208989\n2.920458 7.289569 1.927139\n-0.035559 0.050369 10.502274\nK B S\n4 4 14\ndirect\n0.869322 0.315565 0.477694 K\n0.130678 0.684436 0.522306 K\n0.662580 0.184436 0.022306 K\n0.337421 0.815565 0.977694 K\n0.841257 0.617431 0.149087 B\n0.607774 0.882569 0.350912 B\n0.158744 0.382569 0.850912 B\n0.392226 0.117431 0.649087 B\n0.095543 0.112116 0.730501 S\n0.061840 0.612116 0.230501 S\n0.148791 0.624859 0.839127 S\n0.387223 0.124859 0.339127 S\n0.851209 0.375141 0.160873 S\n0.612777 0.875141 0.660873 S\n0.841029 0.757650 0.973794 S\n0.572474 0.742350 0.526206 S\n0.457597 0.250000 0.750000 S\n0.427526 0.257650 0.473794 S\n0.904458 0.887884 0.269499 S\n0.938160 0.387884 0.769498 S\n0.542404 0.750000 0.250000 S\n0.158971 0.242350 0.026206 S\n",
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{
"id": "jvasp-49191",
"created_at": "2022-09-04T14:37:18.575286Z",
"updated_at": "2022-09-04T14:37:18.575311Z",
"structure_string": "Na3 Rh1 N6 O12\n1.0\n6.426259 -0.009824 2.037804\n1.488718 6.251449 2.037804\n-0.012457 -0.009824 6.741609\nNa Rh N O\n3 1 6 12\ndirect\n0.267438 0.267439 0.267438 Na\n0.732561 0.732563 0.732561 Na\n0.500000 0.500001 0.499999 Na\n0.000000 0.000000 0.000000 Rh\n0.203550 0.203551 0.825661 N\n0.796450 0.174340 0.796449 N\n0.825661 0.203551 0.203549 N\n0.174338 0.796451 0.796449 N\n0.796450 0.796451 0.174338 N\n0.203550 0.825662 0.203549 N\n0.912506 0.286401 0.286400 O\n0.087494 0.713600 0.713599 O\n0.713600 0.713600 0.087493 O\n0.713599 0.087495 0.713599 O\n0.243324 0.243325 0.625908 O\n0.625908 0.243325 0.243323 O\n0.374092 0.756677 0.756675 O\n0.756676 0.374093 0.756675 O\n0.756676 0.756677 0.374091 O\n0.286400 0.912506 0.286400 O\n0.286400 0.286401 0.912505 O\n0.243324 0.625909 0.243323 O\n",
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"formula_full": "Na3 Rh1 N6 O12",
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{
"id": "jvasp-58215",
"created_at": "2022-09-04T14:37:33.280129Z",
"updated_at": "2022-09-04T14:37:33.280150Z",
"structure_string": "Ca2 Ni8 O12\n1.0\n3.027488 0.000000 0.000000\n-1.513744 4.833384 0.000000\n0.000000 0.000000 14.709895\nCa Ni O\n2 8 12\ndirect\n0.659661 0.319321 0.750000 Ca\n0.340341 0.680679 0.250000 Ca\n0.862606 0.725213 0.041088 Ni\n0.410887 0.821770 0.632739 Ni\n0.137393 0.274785 0.958912 Ni\n0.589115 0.178229 0.367262 Ni\n0.862606 0.725213 0.458912 Ni\n0.137393 0.274785 0.541089 Ni\n0.589115 0.178229 0.132738 Ni\n0.410887 0.821770 0.867262 Ni\n0.776228 0.552455 0.577640 O\n0.223773 0.447545 0.422360 O\n0.223773 0.447545 0.077640 O\n0.776228 0.552455 0.922360 O\n0.042138 0.084274 0.651066 O\n0.499999 0.000000 0.500000 O\n0.957864 0.915726 0.151066 O\n0.042138 0.084274 0.848935 O\n0.499999 0.000000 0.000000 O\n0.332145 0.664290 0.750000 O\n0.957864 0.915726 0.348934 O\n0.667854 0.335709 0.250000 O\n",
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{
"id": "jvasp-30600",
"created_at": "2022-09-04T14:37:30.166452Z",
"updated_at": "2022-09-04T14:37:30.166472Z",
"structure_string": "Nb4 Re2 O16\n1.0\n5.180123 0.003577 -0.009612\n-0.012678 5.618248 -1.722813\n0.024511 0.024959 10.032286\nNb Re O\n4 2 16\ndirect\n0.758470 0.325289 0.278431 Nb\n0.742517 0.047037 0.719768 Nb\n0.242330 0.675741 0.719946 Nb\n0.258283 0.953991 0.278608 Nb\n0.750764 0.659575 0.999804 Re\n0.250036 0.341454 0.998573 Re\n0.880599 0.594024 0.381994 O\n0.619990 0.212336 0.616084 O\n0.120195 0.407007 0.616385 O\n0.380803 0.788688 0.382291 O\n0.075016 0.924700 0.656266 O\n0.425680 0.266542 0.341830 O\n0.079283 0.672236 0.104415 O\n0.581050 0.433091 0.103330 O\n0.921515 0.328793 0.893961 O\n0.925786 0.076330 0.342110 O\n0.590396 0.902835 0.123808 O\n0.909593 0.777926 0.874720 O\n0.410405 0.098194 0.874568 O\n0.091209 0.223105 0.123657 O\n0.419750 0.567938 0.895047 O\n0.575123 0.734484 0.656549 O\n",
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{
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"created_at": "2022-09-04T14:37:52.423015Z",
"updated_at": "2022-09-04T14:37:52.423038Z",
"structure_string": "Y4 Si4 O14\n1.0\n0.000000 5.103930 0.003086\n8.078706 0.000000 0.000000\n0.000000 -2.189653 -7.076544\nY Si O\n4 4 14\ndirect\n0.000000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.499999 Y\n0.500000 0.500000 0.499999 Y\n0.473135 0.250000 0.893487 Si\n0.100992 0.750000 0.681313 Si\n0.526865 0.750000 0.106512 Si\n0.899008 0.250000 0.318686 Si\n0.465470 0.578536 0.202162 O\n0.921849 0.581158 0.669668 O\n0.534530 0.078536 0.797837 O\n0.817774 0.750000 0.057381 O\n0.319350 0.750000 0.559517 O\n0.921849 0.918843 0.669668 O\n0.078152 0.418843 0.330331 O\n0.465470 0.921464 0.202162 O\n0.680650 0.250000 0.440482 O\n0.078152 0.081157 0.330331 O\n0.182226 0.250000 0.942617 O\n0.742511 0.250000 0.085776 O\n0.257489 0.750000 0.914223 O\n0.534530 0.421464 0.797837 O\n",
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{
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"created_at": "2022-09-04T14:37:42.272183Z",
"updated_at": "2022-09-04T14:37:42.272211Z",
"structure_string": "Ta4 Mo2 O16\n1.0\n5.064156 0.003567 -0.016369\n-0.008447 5.674927 -1.742749\n-0.006029 -0.018475 10.045464\nTa Mo O\n4 2 16\ndirect\n0.755996 0.324642 0.277013 Ta\n0.743402 0.048041 0.722515 Ta\n0.243506 0.672465 0.722479 Ta\n0.256101 0.949065 0.276976 Ta\n0.749785 0.668240 0.999538 Mo\n0.249723 0.328864 0.999952 Mo\n0.880566 0.587523 0.385108 O\n0.618884 0.202754 0.614314 O\n0.118932 0.409587 0.614384 O\n0.380615 0.794356 0.385178 O\n0.079602 0.921026 0.661734 O\n0.419786 0.258417 0.337730 O\n0.069949 0.667037 0.107883 O\n0.569534 0.437947 0.108038 O\n0.929553 0.330070 0.891609 O\n0.919901 0.076079 0.337757 O\n0.580606 0.905054 0.118527 O\n0.919118 0.786941 0.881039 O\n0.418897 0.092043 0.880965 O\n0.080385 0.210169 0.118453 O\n0.429966 0.559155 0.891454 O\n0.579717 0.738690 0.661761 O\n",
"nsites": 22,
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},
{
"id": "jvasp-59031",
"created_at": "2022-09-04T14:37:55.212770Z",
"updated_at": "2022-09-04T14:37:55.212784Z",
"structure_string": "K8 Mn2 Br12\n1.0\n8.883085 0.029062 0.029152\n0.029150 8.883085 0.029152\n0.029062 0.029062 8.883086\nK Mn Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.629463 0.870538 0.250000 K\n0.250000 0.629463 0.870537 K\n0.870538 0.250000 0.629463 K\n0.370537 0.129463 0.750000 K\n0.750000 0.370537 0.129463 K\n0.129463 0.750000 0.370537 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.442787 0.792637 0.568351 Br\n0.057213 0.931649 0.707363 Br\n0.931649 0.707363 0.057213 Br\n0.707363 0.057213 0.931649 Br\n0.207363 0.431649 0.557214 Br\n0.292637 0.942787 0.068351 Br\n0.557214 0.207363 0.431649 Br\n0.942787 0.068351 0.292637 Br\n0.068351 0.292637 0.942787 Br\n0.568351 0.442786 0.792637 Br\n0.431649 0.557214 0.207363 Br\n0.792637 0.568351 0.442786 Br\n",
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{
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"created_at": "2022-09-04T14:37:54.350633Z",
"updated_at": "2022-09-04T14:37:54.350662Z",
"structure_string": "Er4 Zr4 O14\n1.0\n3.577474 0.000000 0.000000\n0.000000 7.456279 0.000000\n0.000000 0.000000 10.525377\nEr Zr O\n4 4 14\ndirect\n0.499999 0.500000 0.500000 Er\n0.000000 0.250000 0.225711 Er\n0.499999 0.000000 0.500000 Er\n0.000000 0.750000 0.774289 Er\n0.000000 0.250000 0.753456 Zr\n0.000000 0.750000 0.246544 Zr\n0.499999 0.500000 0.000000 Zr\n0.499999 0.000000 0.000000 Zr\n0.000000 0.042072 0.370402 O\n0.000000 0.957928 0.629598 O\n0.000000 0.542072 0.629598 O\n0.499999 0.750000 0.888041 O\n0.499999 0.250000 0.866937 O\n0.000000 0.518147 0.119431 O\n0.499999 0.250000 0.111960 O\n0.000000 0.481853 0.880569 O\n0.499999 0.750000 0.133064 O\n0.499999 0.750000 0.381948 O\n0.000000 0.457928 0.370402 O\n0.499999 0.250000 0.618052 O\n0.000000 0.018147 0.880569 O\n0.000000 0.981853 0.119431 O\n",
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{
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"created_at": "2022-09-04T14:37:41.738700Z",
"updated_at": "2022-09-04T14:37:41.738729Z",
"structure_string": "Li4 Mn4 Ni2 O12\n1.0\n4.983752 0.000000 0.000000\n-2.491877 4.322427 -0.000000\n-0.000000 -0.000000 10.015123\nLi Mn Ni O\n4 4 2 12\ndirect\n0.168251 0.500000 0.250000 Li\n0.831748 0.500000 0.750000 Li\n0.331748 0.500000 0.750000 Li\n0.668251 0.500000 0.250000 Li\n0.162474 0.324949 0.500000 Mn\n0.837525 0.675052 0.500000 Mn\n0.662474 0.324949 0.000000 Mn\n0.337525 0.675052 0.000000 Mn\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.995799 0.642056 0.105662 O\n0.004200 0.357944 0.894337 O\n0.345839 -0.000000 0.900141 O\n0.845839 -0.000000 0.599859 O\n0.353744 0.357944 0.105662 O\n0.154161 -0.000000 0.400141 O\n0.853743 0.357944 0.394337 O\n0.504200 0.357944 0.605662 O\n0.654160 -0.000000 0.099859 O\n0.495799 0.642056 0.394337 O\n0.646256 0.642056 0.894337 O\n0.146256 0.642056 0.605662 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.286300813718688,
"density_atomic": 0.1019723206870789,
"volume": 215.74482027834893,
"volume_molar": 5.905662163441452,
"formula_full": "Li4 Mn4 Ni2 O12",
"formula_reduced": "Li2Mn2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.62788071661442,
"spacegroup": 64
}
]
}