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{
"id": "jvasp-74964",
"created_at": "2022-09-04T14:36:10.631050Z",
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"structure_string": "Be2 Co1 Si1\n1.0\n2.865468 0.000000 0.000000\n0.000000 2.865468 -0.000000\n0.000000 -0.000000 4.752629\nBe Co Si\n2 1 1\ndirect\n0.000000 0.000000 0.019461 Be\n0.500000 0.500000 0.238645 Be\n0.000000 0.000000 0.498458 Co\n0.500000 0.500000 0.743437 Si\n",
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{
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{
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"structure_string": "Li1 V1 C2 O6\n1.0\n4.607225 -0.000000 -0.000000\n-2.303613 1.329991 5.307146\n2.303613 -3.989973 -0.000000\nLi V C O\n1 1 2 6\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.253978 0.761932 0.253977 C\n0.746024 0.238069 0.746022 C\n0.013845 0.240004 0.772034 O\n0.545875 0.759996 0.227965 O\n0.227966 0.759996 0.986155 O\n0.454126 0.240004 0.013845 O\n0.986157 0.759996 0.545874 O\n0.772036 0.240004 0.454125 O\n",
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{
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{
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"created_at": "2022-09-04T14:37:07.622009Z",
"updated_at": "2022-09-04T14:37:07.622038Z",
"structure_string": "Li4 Mn2 O4\n1.0\n4.269628 0.253098 2.010545\n0.989864 4.597696 0.466096\n0.194394 0.126608 5.125849\nLi Mn O\n4 2 4\ndirect\n0.948395 0.250001 0.603214 Li\n0.448394 0.750001 0.603215 Li\n0.551604 0.250001 0.396788 Li\n0.051603 0.750001 0.396788 Li\n0.749999 0.750001 0.000001 Mn\n0.250000 0.250000 0.000001 Mn\n0.145053 0.500001 0.709901 O\n0.645050 0.000005 0.709901 O\n0.354946 -0.000000 0.290101 O\n0.854949 0.499996 0.290102 O\n",
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{
"id": "jvasp-85671",
"created_at": "2022-09-04T14:36:10.021168Z",
"updated_at": "2022-09-04T14:36:10.021195Z",
"structure_string": "Co2 H4 S2 O10\n1.0\n3.033659 3.837181 -1.628256\n-3.033659 3.837181 1.628256\n0.036055 0.000000 7.524113\nCo H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.421289 0.152835 0.796807 H\n0.152834 0.421290 0.703192 H\n0.578710 0.847165 0.203192 H\n0.847165 0.578711 0.296807 H\n0.842097 0.842098 0.749999 S\n0.157902 0.157902 0.250000 S\n0.376985 0.166236 0.157300 O\n0.166236 0.376985 0.342700 O\n0.623014 0.833765 0.842699 O\n0.833763 0.623015 0.657299 O\n0.122114 0.780450 0.906056 O\n0.877885 0.219551 0.093943 O\n0.780449 0.122115 0.593943 O\n0.362031 0.362032 0.749999 O\n0.219550 0.877885 0.406057 O\n0.637968 0.637969 0.250000 O\n",
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{
"id": "jvasp-119389",
"created_at": "2022-09-04T14:38:52.423430Z",
"updated_at": "2022-09-04T14:38:52.423454Z",
"structure_string": "Li4 Ti5 Co3 O16\n1.0\n5.733970 -0.027825 0.031761\n2.792439 5.008140 0.031761\n-0.000394 -0.000230 9.487742\nLi Ti Co O\n4 5 3 16\ndirect\n0.332817 0.332818 0.108759 Li\n0.011324 0.011324 0.007440 Li\n0.008111 0.008111 0.503805 Li\n0.663119 0.663120 0.598093 Li\n0.824497 0.824498 0.276348 Ti\n0.651032 0.159316 0.781123 Ti\n0.335269 0.335269 0.497820 Ti\n0.159316 0.651031 0.781123 Ti\n0.654294 0.654294 0.007654 Ti\n0.343541 0.833236 0.287616 Co\n0.174624 0.174623 0.788375 Co\n0.833235 0.343542 0.287616 Co\n0.832763 0.832764 0.904816 O\n0.827012 0.335409 0.905568 O\n0.665354 0.665355 0.396115 O\n0.517455 0.967977 0.159253 O\n0.967976 0.517456 0.159253 O\n0.169778 0.169778 0.396731 O\n0.031734 0.488911 0.652690 O\n0.481999 0.481999 0.664428 O\n0.171839 0.671593 0.403280 O\n0.006928 0.006928 0.194865 O\n0.004487 0.004487 0.693612 O\n0.335845 0.335845 0.901775 O\n0.521391 0.521392 0.170850 O\n0.671593 0.171840 0.403280 O\n0.488912 0.031734 0.652690 O\n0.335409 0.827012 0.905568 O\n",
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"structure_string": "V4 Zn2 O8\n1.0\n2.839429 -0.000000 0.000000\n-1.419714 4.818095 -0.000000\n-0.000000 -0.000000 9.984963\nV Zn O\n4 2 8\ndirect\n0.871174 0.742347 0.071715 V\n0.128828 0.257654 0.928285 V\n0.871174 0.742347 0.428285 V\n0.128828 0.257654 0.571715 V\n0.381934 0.763866 0.750000 Zn\n0.618068 0.236135 0.250000 Zn\n0.227784 0.455566 0.387231 O\n0.772219 0.544435 0.612768 O\n0.772219 0.544435 0.887231 O\n0.227784 0.455566 0.112768 O\n0.961824 0.923645 0.250000 O\n0.038178 0.076356 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"structure_string": "Co4 P4 O16\n1.0\n4.536485 -0.000000 0.000000\n0.000000 5.416410 0.000000\n-0.000000 -0.000000 9.530762\nCo P O\n4 4 16\ndirect\n0.446447 0.750000 0.234315 Co\n0.946448 0.250000 0.265685 Co\n0.053553 0.750000 0.734315 Co\n0.553554 0.250000 0.765685 Co\n0.384150 0.250000 0.084823 P\n0.884150 0.750000 0.415177 P\n0.115851 0.250000 0.584823 P\n0.615851 0.750000 0.915177 P\n0.780777 0.970579 0.835448 O\n0.780777 0.529421 0.835448 O\n0.280777 0.470579 0.664551 O\n0.280777 0.029421 0.664551 O\n0.783374 0.250000 0.603216 O\n0.810013 0.750000 0.570424 O\n0.189988 0.250000 0.429575 O\n0.219224 0.470579 0.164552 O\n0.719224 0.970579 0.335448 O\n0.719224 0.529421 0.335448 O\n0.283373 0.750000 0.896783 O\n0.219224 0.029421 0.164552 O\n0.716628 0.250000 0.103217 O\n0.689988 0.750000 0.070424 O\n0.216627 0.750000 0.396783 O\n0.310013 0.250000 0.929575 O\n",
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{
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"updated_at": "2022-09-04T14:38:50.449341Z",
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"created_at": "2022-09-04T14:36:03.858122Z",
"updated_at": "2022-09-04T14:36:03.858151Z",
"structure_string": "V4 P4 H20 N4 O24\n1.0\n6.829536 0.000000 0.000000\n0.000000 9.207101 0.000000\n0.000000 0.000000 8.691415\nV P H N O\n4 4 20 4 24\ndirect\n0.534203 0.964358 0.480224 V\n0.465797 0.464358 0.519776 V\n0.965797 0.464358 0.480224 V\n0.034203 0.964358 0.519776 V\n0.815069 0.029010 0.192518 P\n0.184931 0.529010 0.807482 P\n0.684932 0.529010 0.192518 P\n0.315069 0.029010 0.807482 P\n0.339402 0.323112 0.225090 H\n0.660599 0.823112 0.774911 H\n0.160598 0.823112 0.225090 H\n0.777754 0.316309 0.094579 H\n0.722246 0.816309 0.094579 H\n0.277754 0.316309 0.905421 H\n0.709739 0.655332 0.702531 H\n0.839402 0.323112 0.774911 H\n0.290262 0.155332 0.297469 H\n0.222246 0.816309 0.905421 H\n0.209739 0.655332 0.297469 H\n0.840560 0.178123 0.893682 H\n0.159441 0.678123 0.106319 H\n0.659441 0.678123 0.893682 H\n0.340559 0.178123 0.106319 H\n0.625428 0.233495 0.821657 H\n0.374573 0.733495 0.178343 H\n0.874573 0.733495 0.821657 H\n0.125428 0.233495 0.178343 H\n0.790262 0.155332 0.702531 H\n0.774185 0.223503 0.797427 N\n0.225815 0.723503 0.202574 N\n0.274185 0.223503 0.202574 N\n0.725815 0.723503 0.797427 N\n0.779924 0.914694 0.061123 O\n0.875699 0.169449 0.114549 O\n0.041482 0.790775 0.548784 O\n0.958519 0.290775 0.451216 O\n0.458518 0.290775 0.548784 O\n0.124302 0.669450 0.885452 O\n0.541482 0.790775 0.451216 O\n0.279924 0.914694 0.938878 O\n0.720077 0.414694 0.061123 O\n0.220076 0.414694 0.938878 O\n0.122952 0.044893 0.712127 O\n0.980335 0.968370 0.297407 O\n0.377049 0.544893 0.712127 O\n0.622952 0.044893 0.287874 O\n0.480335 0.968370 0.702594 O\n0.519666 0.468370 0.297407 O\n0.019666 0.468370 0.702594 O\n0.290506 0.018132 0.446913 O\n0.709494 0.518132 0.553088 O\n0.209494 0.518132 0.446913 O\n0.790507 0.018132 0.553088 O\n0.624302 0.669450 0.114549 O\n0.877049 0.544893 0.287874 O\n0.375698 0.169449 0.885452 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
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"P",
"H",
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],
"chemical_system": "H-N-O-P-V",
"density": 2.3937470601155817,
"density_atomic": 0.10246686141117421,
"volume": 546.518154540577,
"volume_molar": 5.877159383104979,
"formula_full": "V4 P4 H20 N4 O24",
"formula_reduced": "VPH5NO6",
"formula_anonymous": "ABCD5E6",
"energy_above_hull": 3.4049809964285718,
"spacegroup": 29
}
]
}