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{
"id": "jvasp-119082",
"created_at": "2022-09-04T14:38:33.929868Z",
"updated_at": "2022-09-04T14:38:33.929900Z",
"structure_string": "Pr2 N2 Cl8 O8\n1.0\n6.893931 0.000000 0.000000\n0.000000 8.812213 0.000000\n-0.000000 0.000000 5.877570\nPr N Cl O\n2 2 8 8\ndirect\n-0.000000 0.637906 0.500000 Pr\n0.500000 0.362094 -0.000000 Pr\n-0.000000 0.209057 -0.000000 N\n0.500000 0.790943 0.500000 N\n0.639293 0.006253 0.244511 Cl\n0.360707 0.006253 0.755489 Cl\n0.139293 -0.006253 0.255489 Cl\n0.860707 -0.006253 0.744511 Cl\n0.252270 0.605468 0.892460 Cl\n0.752270 0.394532 0.607540 Cl\n0.247730 0.394532 0.392460 Cl\n0.747730 0.605468 0.107540 Cl\n0.137339 0.271339 0.907043 O\n0.479976 0.141198 0.243860 O\n0.520024 0.141198 0.756140 O\n0.020024 0.858802 0.743860 O\n-0.020024 0.858802 0.256140 O\n0.362661 0.728661 0.407043 O\n0.637339 0.728661 0.592957 O\n0.862661 0.271339 0.092957 O\n",
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{
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"structure_string": "Mg2 Ti2 P2 O10\n1.0\n5.106329 -0.181184 0.048630\n-1.281940 5.326405 -0.011315\n-1.464244 -2.053285 6.478461\nMg Ti P O\n2 2 2 10\ndirect\n0.346711 0.226702 0.804002 Mg\n0.678073 0.852732 0.325331 Mg\n0.011469 0.503663 0.500140 Ti\n-0.011686 0.496082 0.008141 Ti\n0.692410 0.831929 0.744603 P\n0.311313 0.143980 0.253215 P\n0.671773 0.625189 0.863000 O\n0.972874 0.882648 0.676588 O\n0.299730 0.314213 0.103727 O\n0.051094 0.136221 0.340469 O\n0.582551 0.242218 0.433996 O\n0.312261 0.863874 0.135681 O\n0.451321 0.731979 0.540218 O\n0.675911 0.098167 0.876123 O\n0.874855 0.586741 0.256492 O\n0.097271 0.433666 0.754748 O\n",
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{
"id": "jvasp-118996",
"created_at": "2022-09-04T14:38:32.019774Z",
"updated_at": "2022-09-04T14:38:32.019805Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.830087 0.000000 0.000000\n-0.000000 5.604808 1.257131\n-0.000000 -0.058381 13.391044\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.834581 0.822624 Li\n0.500000 0.490457 0.524851 Li\n0.500000 0.175673 0.155310 Li\n0.000000 0.164982 0.664734 Li\n0.000000 0.819334 0.352298 Li\n0.000000 0.509327 0.980914 Li\n0.000000 0.665818 0.669705 Li\n0.000000 0.009258 0.990275 Mn\n0.500000 0.985971 0.516863 Mn\n0.000000 0.329797 0.342589 Mn\n0.500000 0.664668 0.160904 Mn\n0.500000 0.358243 0.811327 Co\n0.500000 0.778772 0.991213 O\n0.500000 0.406082 0.673392 O\n0.500000 0.094475 0.349348 O\n0.000000 0.095977 0.847277 O\n0.000000 0.769566 0.504242 O\n0.000000 0.434176 0.165314 O\n0.500000 0.921276 0.652918 O\n0.500000 0.563567 0.335645 O\n0.500000 0.227717 0.001134 O\n0.000000 0.223045 0.506760 O\n0.000000 0.903269 0.149054 O\n0.000000 0.573978 0.831303 O\n",
"nsites": 24,
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"volume": 212.61770948884038,
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"formula_anonymous": "AB4C7D12",
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{
"id": "jvasp-112227",
"created_at": "2022-09-04T14:38:43.910889Z",
"updated_at": "2022-09-04T14:38:43.910916Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.262258 -0.117672 0.404784\n1.931454 4.222130 0.203370\n0.010662 -0.082455 9.454008\nSn H C F\n2 8 4 4\ndirect\n0.799270 0.229715 0.889251 Sn\n0.065823 0.736088 0.385387 Sn\n0.538261 0.139624 0.143650 H\n0.326773 0.826204 0.130974 H\n0.056442 0.626331 0.113088 H\n0.808574 0.339514 0.161547 H\n0.163561 0.166667 0.641568 H\n0.701344 0.799236 0.633028 H\n0.142138 0.631177 0.659827 H\n0.722738 0.334688 0.614828 H\n0.922223 0.137717 0.662465 C\n0.794722 0.132669 0.115401 C\n0.070315 0.833161 0.159236 C\n0.942713 0.828150 0.612164 C\n0.254830 0.255832 0.382080 F\n0.264002 0.338152 0.887524 F\n0.610279 0.709958 0.892580 F\n0.601078 0.627613 0.387116 F\n",
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"density_atomic": 0.10448730816484258,
"volume": 172.26972649733318,
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{
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"created_at": "2022-09-04T14:38:32.036051Z",
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"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.619758 0.035026 -0.123431\n-3.064869 6.076835 -0.012119\n-0.006665 -0.041805 7.823862\nLi Mn P O\n2 4 4 20\ndirect\n0.204350 0.215398 0.064242 Li\n0.704319 0.215302 0.564241 Li\n0.248434 0.997176 0.749523 Mn\n0.253841 0.503812 0.748001 Mn\n0.753851 0.503813 0.248009 Mn\n0.748444 -0.002823 0.249516 Mn\n0.735996 0.760308 0.589155 P\n0.766054 0.241699 0.914212 P\n0.235996 0.760312 0.089156 P\n0.266056 0.241698 0.414213 P\n0.571108 0.653575 0.735332 O\n0.777365 0.262478 0.323913 O\n0.715905 0.408710 0.016574 O\n0.768726 0.581768 0.486669 O\n0.956535 0.933190 0.674057 O\n0.552928 0.071342 0.818011 O\n0.722125 0.739994 0.176831 O\n0.371725 0.127791 0.531770 O\n0.425693 0.351581 0.263849 O\n0.215898 0.408706 0.516572 O\n0.277364 0.262479 0.823910 O\n0.456543 0.933188 0.174051 O\n0.052933 0.071345 0.318005 O\n0.925683 0.351571 0.763841 O\n0.268715 0.581762 0.986667 O\n0.222116 0.739992 0.676832 O\n0.071116 0.653577 0.235338 O\n0.146182 0.891538 0.973322 O\n0.646183 0.891533 0.473317 O\n0.871732 0.127798 0.031768 O\n",
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{
"id": "jvasp-116829",
"created_at": "2022-09-04T14:38:33.944667Z",
"updated_at": "2022-09-04T14:38:33.944692Z",
"structure_string": "Li2 Mn4 Si4 O14\n1.0\n4.935080 -0.075019 0.148098\n2.144448 4.445450 -0.148244\n0.150053 -0.242647 12.965278\nLi Mn Si O\n2 4 4 14\ndirect\n0.334408 0.286390 0.910648 Li\n0.713610 0.665591 0.410648 Li\n0.024620 0.964369 0.253144 Mn\n0.035629 -0.024620 0.753144 Mn\n0.070261 0.938626 0.009475 Mn\n0.061375 0.929740 0.509475 Mn\n0.691314 0.629423 0.866478 Si\n0.370577 0.308685 0.366477 Si\n0.704933 0.589243 0.635703 Si\n0.410756 0.295067 0.135703 Si\n0.777125 0.134581 0.126790 O\n0.865420 0.222874 0.626789 O\n0.319598 0.084777 0.444346 O\n0.915222 0.680401 0.944346 O\n0.279330 0.170068 0.043442 O\n0.829932 0.720668 0.543442 O\n0.343208 0.720505 0.640137 O\n0.312541 0.190896 0.248596 O\n0.332957 0.868832 0.875964 O\n0.131168 0.667043 0.375964 O\n0.721251 0.287073 0.863299 O\n0.279494 0.656792 0.140137 O\n0.809103 0.687457 0.748597 O\n0.712927 0.278748 0.363298 O\n",
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{
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"updated_at": "2022-09-04T14:38:33.951967Z",
"structure_string": "K2 Ta2 Ag4 Se8\n1.0\n5.803792 0.000000 -1.750025\n0.000000 7.929144 -0.000000\n-0.059558 -0.000000 10.301356\nK Ta Ag Se\n2 2 4 8\ndirect\n0.822939 0.750000 0.363766 K\n0.459174 0.250000 0.636234 K\n0.296775 0.750000 0.767780 Ta\n0.528995 0.250000 0.232220 Ta\n0.356185 0.000000 -0.000000 Ag\n0.356185 0.500000 -0.000000 Ag\n0.790935 0.750000 0.757692 Ag\n0.033243 0.250000 0.242308 Ag\n0.638047 0.750000 0.973292 Se\n0.664755 0.250000 0.026707 Se\n0.065089 0.008016 0.755806 Se\n0.309284 0.508016 0.244194 Se\n0.844230 0.250000 0.441022 Se\n0.309284 0.991983 0.244194 Se\n0.065089 0.491984 0.755806 Se\n0.403207 0.750000 0.558978 Se\n",
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{
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"created_at": "2022-09-04T14:38:43.907134Z",
"updated_at": "2022-09-04T14:38:43.907160Z",
"structure_string": "Li3 Fe3 Ni1 O8\n1.0\n4.912428 0.009279 2.815901\n1.619879 4.637675 2.815901\n-0.029151 -0.020737 5.756884\nLi Fe Ni O\n3 3 1 8\ndirect\n0.500000 0.000000 -0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 -0.000000 0.499999 Fe\n0.000000 0.499999 0.500000 Fe\n0.500001 0.499999 0.500000 Fe\n0.000000 -0.000000 0.500000 Ni\n0.753675 0.272067 0.714018 O\n0.262173 0.262172 0.717602 O\n0.754200 0.754198 0.723148 O\n0.272069 0.753673 0.714018 O\n0.727933 0.246326 0.285981 O\n0.245801 0.245801 0.276851 O\n0.737828 0.737827 0.282397 O\n0.246326 0.727931 0.285981 O\n",
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{
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"created_at": "2022-09-04T14:38:33.954529Z",
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"structure_string": "Ba1 V2 P4 O14\n1.0\n6.211212 0.015874 0.002258\n-1.725002 6.053660 0.014321\n-1.574678 -1.343510 7.607859\nBa V P O\n1 2 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.378694 0.695191 0.225943 V\n0.621305 0.304809 0.774057 V\n0.180342 0.464293 0.805291 P\n0.481149 0.247845 0.335693 P\n0.819657 0.535707 0.194710 P\n0.518851 0.752154 0.664307 P\n0.328957 0.307115 0.844476 O\n0.258688 0.598830 0.654236 O\n0.532991 0.769809 0.477399 O\n0.671042 0.692884 0.155524 O\n0.685173 0.635055 0.758724 O\n0.467009 0.230191 0.522602 O\n0.932069 0.318831 0.732296 O\n0.565430 0.976087 0.783349 O\n0.067930 0.681169 0.267705 O\n0.213760 0.642769 0.964731 O\n0.434569 0.023912 0.216651 O\n0.786239 0.357230 0.035269 O\n0.741311 0.401170 0.345764 O\n0.314827 0.364945 0.241276 O\n",
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{
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"created_at": "2022-09-04T14:38:33.959086Z",
"updated_at": "2022-09-04T14:38:33.959109Z",
"structure_string": "Li2 In2 P4 O14\n1.0\n0.000000 4.919140 0.065577\n8.482861 0.000000 0.000000\n0.000000 -2.399003 -6.735156\nLi In P O\n2 2 4 14\ndirect\n0.811487 0.390057 0.332505 Li\n0.188513 0.890057 0.667496 Li\n0.221481 0.248629 0.735244 In\n0.778520 0.748629 0.264757 In\n0.593124 0.068028 0.468123 P\n0.406876 0.568028 0.531877 P\n0.811949 0.460687 0.926536 P\n0.188052 0.960687 0.073464 P\n0.650247 0.305748 0.920262 O\n0.349753 0.805748 0.079738 O\n0.131756 0.041890 0.872579 O\n0.868245 0.541890 0.127421 O\n0.087833 0.437152 0.879952 O\n0.912167 0.937152 0.120048 O\n0.233655 0.414304 0.505944 O\n0.394234 0.083916 0.235154 O\n0.766346 0.914304 0.494056 O\n0.608644 0.564268 0.410546 O\n0.213883 0.715020 0.495056 O\n0.786117 0.215020 0.504944 O\n0.605767 0.583916 0.764847 O\n0.391357 0.064268 0.589454 O\n",
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"volume": 279.71263594623724,
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"formula_full": "Li2 In2 P4 O14",
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{
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"created_at": "2022-09-04T14:38:33.969251Z",
"updated_at": "2022-09-04T14:38:33.969270Z",
"structure_string": "K3 V1 C1 O8\n1.0\n5.185447 0.027099 -2.094957\n-2.700529 5.801617 -0.228792\n0.009294 -0.008422 6.403420\nK V C O\n3 1 1 8\ndirect\n0.092111 0.598668 0.598668 K\n0.638294 0.349688 0.915170 K\n0.638294 0.915171 0.349688 K\n0.000157 0.000397 0.000397 V\n0.352207 0.341119 0.341119 C\n0.070397 0.251823 0.251822 O\n0.650226 0.894439 0.894438 O\n0.092780 0.027901 0.744470 O\n0.062799 0.814421 0.234673 O\n0.062798 0.234673 0.814421 O\n0.502160 0.510029 0.510028 O\n0.455476 0.240797 0.240797 O\n0.092780 0.744470 0.027901 O\n",
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{
"id": "jvasp-112078",
"created_at": "2022-09-04T14:38:43.847773Z",
"updated_at": "2022-09-04T14:38:43.847801Z",
"structure_string": "Sn1 H8 C5 O6\n1.0\n5.029785 0.000061 0.388491\n0.207405 4.919434 0.533960\n0.111582 -0.090543 7.298897\nSn H C O\n1 8 5 6\ndirect\n0.200526 0.988272 0.238901 Sn\n0.559308 0.853612 0.857912 H\n0.434314 0.585852 0.752758 H\n0.957584 0.433574 0.904803 H\n0.977931 0.712303 0.739360 H\n0.701462 0.218529 0.639156 H\n0.048728 0.191955 0.648174 H\n0.826456 0.044830 0.038945 H\n0.572899 0.913380 0.441467 H\n0.574373 0.633887 0.850887 C\n0.862177 0.533902 0.786340 C\n0.920894 0.478431 0.440952 C\n0.483806 0.494586 0.036948 C\n0.879679 0.340098 0.633941 C\n0.476832 0.233140 0.048932 O\n0.003435 0.954500 0.021555 O\n0.398616 0.010068 0.458594 O\n0.959769 0.340661 0.300601 O\n0.915874 0.739240 0.420100 O\n0.425704 0.622752 0.179657 O\n",
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"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 2.6000905986444134,
"density_atomic": 0.1107271213904452,
"volume": 180.62422059610978,
"volume_molar": 5.438722405475321,
"formula_full": "Sn1 H8 C5 O6",
"formula_reduced": "SnH8C5O6",
"formula_anonymous": "AB5C6D8",
"energy_above_hull": 4.112959635,
"spacegroup": 1
}
]
}