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{
"id": "jvasp-112089",
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"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.418654 -0.233889 2.088257\n-0.014597 6.193485 2.486530\n0.080037 -0.147670 7.073518\nH C S N O\n6 6 2 2 2\ndirect\n0.531838 0.160365 0.015157 H\n0.537657 0.253884 0.579811 H\n0.598977 0.435653 0.869710 H\n0.531801 0.660365 0.515153 H\n0.537621 0.753879 0.079807 H\n0.598941 0.935654 0.369707 H\n0.127895 0.254869 0.846178 C\n0.127857 0.754878 0.346170 C\n0.618531 0.778790 0.344942 C\n0.949053 0.748615 0.219524 C\n0.618568 0.278789 0.844947 C\n0.949089 0.248615 0.719528 C\n0.094598 0.213035 0.479079 S\n0.094561 0.713024 0.979079 S\n0.434084 0.266113 0.736125 N\n0.434049 0.766115 0.236119 N\n-0.008444 0.751456 0.543032 O\n-0.008408 0.251438 0.043041 O\n",
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{
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{
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"structure_string": "Ca2 Sm2 Cu2 Cl2 O6\n1.0\n3.907934 0.000000 0.000000\n0.000000 3.907934 0.000000\n0.000000 0.000000 13.432649\nCa Sm Cu Cl O\n2 2 2 2 6\ndirect\n0.499999 0.000000 0.159234 Ca\n0.000000 0.499999 0.840766 Ca\n0.499999 0.000000 0.409923 Sm\n0.000000 0.499999 0.590077 Sm\n0.499999 0.000000 0.722136 Cu\n0.000000 0.499999 0.277864 Cu\n0.499999 0.000000 0.927059 Cl\n0.000000 0.499999 0.072941 Cl\n0.499999 0.499999 0.726366 O\n0.499999 0.499999 0.273634 O\n0.000000 0.000000 0.726366 O\n0.499999 0.499999 0.500000 O\n0.000000 0.000000 0.273634 O\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:35.315438Z",
"updated_at": "2022-09-04T14:38:35.315467Z",
"structure_string": "Li4 V3 Cr3 W2 O16\n1.0\n5.861128 -0.001352 0.000286\n-2.929384 5.073737 0.017154\n-0.000131 0.017556 9.589778\nLi V Cr W O\n4 3 3 2 16\ndirect\n0.331564 0.663152 0.096264 Li\n0.001754 0.003533 0.007327 Li\n0.993778 0.987590 0.506856 Li\n0.664097 0.328212 0.599927 Li\n0.174387 0.348788 0.782016 V\n0.344310 0.165735 0.285780 V\n0.821410 0.165740 0.285778 V\n0.661863 0.832220 0.785667 Cr\n0.830869 0.661751 0.286609 Cr\n0.170339 0.832223 0.785670 Cr\n0.327321 0.654671 0.514726 W\n0.667290 0.334608 0.010213 W\n0.832324 0.664675 0.906909 O\n0.339874 0.173164 0.905550 O\n0.667099 0.334226 0.397688 O\n0.960253 0.483167 0.156595 O\n0.522894 0.483172 0.156601 O\n0.165725 0.331480 0.406088 O\n0.493868 0.525549 0.654969 O\n0.479873 0.959754 0.660006 O\n0.655737 0.828275 0.405271 O\n0.001761 0.003529 0.193027 O\n0.001158 0.002320 0.690346 O\n0.336148 0.672329 0.895794 O\n0.516591 0.033195 0.150682 O\n0.172515 0.828267 0.405273 O\n0.031657 0.525543 0.654978 O\n0.833266 0.173157 0.905550 O\n",
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{
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"created_at": "2022-09-04T14:38:45.162857Z",
"updated_at": "2022-09-04T14:38:45.162879Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.534365 0.023110 -1.127025\n-1.504257 6.297415 -2.261725\n0.056290 0.017548 9.292460\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.271276 0.805053 0.067342 Sr\n0.728723 0.194948 0.932658 Sr\n0.016985 0.422814 0.663515 Ca\n-0.016986 0.577188 0.336485 Ca\n0.645270 0.850512 0.557783 Ni\n0.354729 0.149489 0.442217 Ni\n0.156494 0.968293 0.703161 P\n0.843505 0.031708 0.296839 P\n0.385253 0.418112 0.225413 P\n0.614746 0.581889 0.774587 P\n0.357415 0.199173 0.241974 O\n0.633012 0.962117 0.371072 O\n0.589764 0.408431 0.609461 O\n0.410235 0.591570 0.390539 O\n0.143328 0.432150 0.118979 O\n0.735927 0.002632 0.125948 O\n0.264072 -0.002631 0.874053 O\n0.642584 0.800828 0.758026 O\n0.010837 0.735682 0.596889 O\n0.391646 0.538446 0.840896 O\n0.953485 0.101798 0.693423 O\n0.046514 0.898203 0.306577 O\n0.608353 0.461556 0.159104 O\n0.856671 0.567851 0.881022 O\n0.989162 0.264319 0.403111 O\n0.366987 0.037884 0.628928 O\n",
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"formula_full": "Sr2 Ca2 Ni2 P4 O16",
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{
"id": "jvasp-116795",
"created_at": "2022-09-04T14:38:44.830250Z",
"updated_at": "2022-09-04T14:38:44.830266Z",
"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.839789 0.002587 -2.857501\n-1.918849 6.272081 3.469942\n0.008851 -0.016844 7.424268\nMn V H O F\n2 2 8 4 10\ndirect\n-0.000000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.477844 0.195446 0.989415 H\n0.792631 0.304040 0.510615 H\n0.522022 0.010609 0.804036 H\n0.207011 0.489413 0.695440 H\n0.522157 0.804555 0.010585 H\n0.207369 0.695961 0.489385 H\n0.477978 0.989392 0.195964 H\n0.792989 0.510588 0.304559 H\n0.267014 0.570332 0.570178 O\n0.626503 0.929809 0.929658 O\n0.373498 0.070192 0.070342 O\n0.732986 0.429669 0.429821 O\n0.079159 0.337633 0.910495 F\n0.930447 0.250030 0.249970 F\n0.069553 0.749971 0.750030 F\n0.079389 0.911131 0.337427 F\n0.331029 0.589499 0.162373 F\n0.920841 0.662368 0.089505 F\n0.669169 0.837426 0.411127 F\n0.920610 0.088870 0.662573 F\n0.668971 0.410502 0.837626 F\n0.330831 0.162575 0.588873 F\n",
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{
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"created_at": "2022-09-04T14:38:35.143050Z",
"updated_at": "2022-09-04T14:38:35.143080Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n3.312770 -0.000000 -0.000000\n-1.656384 2.868891 -0.000174\n-0.000000 -0.002331 34.624733\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333480 0.666958 0.719525 Te\n0.333324 0.666646 0.608957 Te\n0.333200 0.666400 0.099966 Mo\n0.666639 0.333276 0.277257 Mo\n0.666760 0.333519 0.664293 Mo\n0.333369 0.666735 0.461428 W\n0.666722 0.333442 0.412674 Se\n0.666688 0.333375 0.510178 Se\n0.333333 0.666666 0.321384 S\n0.666522 0.333042 0.055850 S\n0.666694 0.333386 0.144121 S\n0.333278 0.666555 0.233113 S\n",
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{
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"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
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{
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"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n5.087883 0.098491 -1.562930\n-0.464358 7.156925 -3.561888\n0.021696 -0.143160 8.188522\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.070142 0.251416 0.985621 Nd\n0.929858 0.748583 0.014378 Nd\n0.000000 0.000000 0.500000 Co\n0.500816 0.265895 0.647095 Te\n0.499184 0.734104 0.352904 Te\n0.751596 0.250290 0.262650 S\n0.248404 0.749709 0.737349 S\n0.724304 0.811722 0.254143 O\n0.275696 0.188277 0.745856 O\n0.262000 0.561748 0.116059 O\n0.737999 0.438252 0.883941 O\n0.186454 0.918185 0.905242 O\n0.813546 0.081814 0.094758 O\n0.127132 0.765790 0.558175 O\n0.464143 0.263624 0.234499 O\n0.741171 0.069490 0.656043 O\n0.872868 0.234210 0.441824 O\n0.135469 0.584841 0.734291 O\n0.864531 0.415158 0.265708 O\n0.535857 0.736375 0.765501 O\n0.258829 0.930509 0.343956 O\n",
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{
"id": "jvasp-111981",
"created_at": "2022-09-04T14:38:45.024012Z",
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"structure_string": "Li4 V2 As2 C2 O14\n1.0\n5.009046 -0.015142 -0.000001\n0.542236 8.596705 0.000072\n0.000014 0.000047 6.525696\nLi V As C O\n4 2 2 2 14\ndirect\n0.219730 0.207444 0.510356 Li\n0.219730 0.207443 0.989638 Li\n0.780279 0.792564 0.489640 Li\n0.780280 0.792563 0.010365 Li\n0.204541 0.667744 0.250000 V\n0.795460 0.332254 0.750001 V\n0.713029 0.415818 0.250000 As\n0.286973 0.584182 0.750000 As\n0.724827 0.048566 0.750001 C\n0.275172 0.951435 0.249999 C\n0.827161 0.306528 0.455151 O\n0.827144 0.306525 0.044852 O\n0.630877 0.554089 0.749993 O\n0.369120 0.445908 0.250008 O\n0.834489 0.600109 0.249990 O\n0.165510 0.399889 0.750010 O\n0.687473 0.904726 0.749999 O\n0.526508 0.157285 0.749997 O\n0.037273 0.895716 0.249993 O\n0.962726 0.104282 0.750008 O\n0.172838 0.693471 0.544850 O\n0.312524 0.095273 0.250001 O\n0.473491 0.842715 0.250003 O\n0.172856 0.693473 0.955149 O\n",
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{
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"created_at": "2022-09-04T14:38:44.692798Z",
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"structure_string": "Na1 Li1 Fe2 Si4 O12\n1.0\n6.275517 0.023679 1.542067\n0.293293 6.268705 1.542067\n-0.018976 -0.018177 5.296918\nNa Li Fe Si O\n1 1 2 4 12\ndirect\n0.295626 0.704372 0.500001 Na\n0.744260 0.255740 0.000001 Li\n0.907575 0.092425 0.500001 Fe\n0.097856 0.902143 0.000001 Fe\n0.793741 0.612058 0.499929 Si\n0.616391 0.800306 0.989500 Si\n0.387941 0.206259 0.500073 Si\n0.199693 0.383608 0.010503 Si\n0.092593 0.620993 0.942966 O\n0.348147 0.372070 0.225478 O\n0.630511 0.109871 0.420720 O\n0.359104 0.345885 0.729684 O\n0.627929 0.651852 0.774524 O\n0.800151 0.978448 0.878880 O\n0.654115 0.640895 0.270318 O\n0.890129 0.369489 0.579282 O\n0.192568 0.038875 0.596900 O\n0.961125 0.807431 0.403102 O\n0.379006 0.907406 0.057036 O\n0.021551 0.199848 0.121122 O\n",
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{
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"created_at": "2022-09-04T14:38:35.427338Z",
"updated_at": "2022-09-04T14:38:35.427360Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n6.479960 0.002749 -0.679921\n-0.755280 6.435795 -0.679921\n0.002444 0.002749 6.515533\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.806825 0.588755 0.949130 H\n0.411245 0.050870 0.193175 H\n0.050869 0.193174 0.411245 H\n0.193174 0.411245 0.050870 H\n0.675866 0.190629 0.819328 H\n0.190628 0.819328 0.675866 H\n0.819328 0.675866 0.190629 H\n0.324133 0.809371 0.180672 H\n0.809371 0.180672 0.324134 H\n0.180671 0.324134 0.809371 H\n0.588754 0.949130 0.806825 H\n0.949130 0.806825 0.588755 H\n0.694982 0.059391 0.878451 O\n0.878451 0.694982 0.059390 O\n0.305018 0.940609 0.121549 O\n0.940609 0.121549 0.305018 O\n0.121548 0.305018 0.940609 O\n0.059390 0.878451 0.694982 O\n0.656424 0.431075 0.741137 F\n0.431075 0.741137 0.656424 F\n0.741137 0.656424 0.431075 F\n0.343575 0.568924 0.258863 F\n0.568924 0.258863 0.343575 F\n0.258862 0.343575 0.568924 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Ti",
"density": 1.9851660085077159,
"density_atomic": 0.09567281536732383,
"volume": 271.75953691940856,
"volume_molar": 6.2945160930811355,
"formula_full": "Ti1 Mn1 H12 O6 F6",
"formula_reduced": "TiMnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy_above_hull": 2.520441471912025,
"spacegroup": 148
}
]
}