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{
"id": "jvasp-42732",
"created_at": "2022-09-04T14:37:30.010166Z",
"updated_at": "2022-09-04T14:37:30.010186Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n0.000000 4.078577 -0.000970\n9.511135 0.000000 0.000000\n0.000000 -2.040056 -4.740477\nLi V O F\n2 2 2 8\ndirect\n0.745111 0.508791 0.988215 Li\n0.254889 0.008792 0.011785 Li\n0.848914 0.258738 0.499266 V\n0.151086 0.758738 0.500734 V\n0.757007 0.758719 0.500813 O\n0.242993 0.258720 0.499187 O\n0.627737 0.123161 0.236961 F\n0.624130 0.390054 0.226326 F\n0.896923 0.127423 0.772188 F\n0.890087 0.394347 0.761525 F\n0.109913 0.894346 0.238475 F\n0.103077 0.627423 0.227813 F\n0.375871 0.890054 0.773675 F\n0.372263 0.623161 0.763039 F\n",
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{
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"structure_string": "Li1 Co1 Si1 O4\n1.0\n-0.000000 4.424258 -0.000000\n2.212128 -2.212129 4.276360\n4.424258 0.000000 -0.000000\nLi Co Si O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.750000 0.500000 0.750001 Co\n0.000000 0.000000 0.000000 Si\n0.351143 0.215817 0.084639 O\n0.699545 0.784183 0.351143 O\n0.864675 0.215817 0.699545 O\n0.084639 0.784183 0.864675 O\n",
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"formula_full": "Li1 Co1 Si1 O4",
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"spacegroup": 82
},
{
"id": "jvasp-33040",
"created_at": "2022-09-04T14:37:34.034216Z",
"updated_at": "2022-09-04T14:37:34.034255Z",
"structure_string": "Al4 Bi4 Se4 Cl16\n1.0\n9.686879 -0.029973 -3.064041\n-5.205542 8.169463 -3.064098\n0.016537 0.029965 10.159943\nAl Bi Se Cl\n4 4 4 16\ndirect\n0.145576 0.020612 0.730790 Al\n0.979388 0.710178 0.124964 Al\n0.289821 0.414785 0.269209 Al\n0.585216 0.854424 0.875035 Al\n0.787887 0.190069 0.721272 Bi\n0.468797 0.066615 0.278729 Bi\n0.809933 0.531204 0.597818 Bi\n0.933386 0.212114 0.402182 Bi\n0.735468 0.327544 0.294657 Se\n0.672457 0.967114 0.407924 Se\n0.032887 0.440810 0.705342 Se\n0.559190 0.264533 0.592077 Se\n0.194117 0.503388 0.417149 Cl\n0.554280 0.571285 0.382275 Cl\n0.032997 0.778484 0.955349 Cl\n0.360358 0.141015 0.950920 Cl\n0.827996 0.445721 0.017006 Cl\n0.858985 0.809905 0.219342 Cl\n0.086239 0.776968 0.582851 Cl\n0.223033 0.805883 0.309271 Cl\n0.922354 0.967004 0.745487 Cl\n0.190095 0.409437 0.049080 Cl\n0.189010 0.172004 0.617725 Cl\n0.221517 0.176868 0.254513 Cl\n0.590564 0.639644 0.780658 Cl\n0.496613 0.913761 0.690728 Cl\n0.823133 0.077646 0.044650 Cl\n0.428715 0.810990 0.982995 Cl\n",
"nsites": 28,
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"elements": [
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"Cl"
],
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"density_atomic": 0.03481630293937638,
"volume": 804.2209435262206,
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"formula_full": "Al4 Bi4 Se4 Cl16",
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},
{
"id": "jvasp-10210",
"created_at": "2022-09-04T14:37:29.888563Z",
"updated_at": "2022-09-04T14:37:29.888573Z",
"structure_string": "Na2 Hg2 P2 O8\n1.0\n5.572566 -0.011736 0.000000\n-2.446815 5.006669 -0.000000\n0.000000 0.000000 6.516307\nNa Hg P O\n2 2 2 8\ndirect\n0.500001 0.500000 0.000000 Na\n0.500001 0.500000 0.500000 Na\n0.806570 0.193430 0.250000 Hg\n0.193431 0.806570 0.750000 Hg\n0.139685 0.860316 0.250000 P\n0.860316 0.139684 0.750000 P\n0.737179 0.831995 0.750000 O\n0.262823 0.168005 0.250000 O\n0.831996 0.737177 0.250000 O\n0.168005 0.262822 0.750000 O\n0.752592 0.247408 0.934627 O\n0.247409 0.752592 0.434626 O\n0.752592 0.247408 0.565374 O\n0.247409 0.752592 0.065374 O\n",
"nsites": 14,
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],
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"density": 5.825052323399903,
"density_atomic": 0.07708495470705941,
"volume": 181.61780146596993,
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"formula_full": "Na2 Hg2 P2 O8",
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{
"id": "jvasp-42698",
"created_at": "2022-09-04T14:37:15.625402Z",
"updated_at": "2022-09-04T14:37:15.625425Z",
"structure_string": "Li2 V2 P2 O8\n1.0\n4.662748 -0.000000 -0.000000\n-2.331374 1.346020 8.133496\n2.331374 -4.038058 -0.000000\nLi V P O\n2 2 2 8\ndirect\n0.002234 0.006701 0.002234 Li\n0.573270 0.719810 0.573270 Li\n0.122687 0.368061 0.122687 V\n0.452818 0.358453 0.452818 V\n0.709323 0.127971 0.709324 P\n0.866180 0.598541 0.866181 P\n0.163044 0.530047 0.535759 O\n0.039744 0.196466 0.744259 O\n0.412462 0.196466 0.039745 O\n0.647995 0.943983 0.647995 O\n0.831246 0.530047 0.163044 O\n0.535758 0.530047 0.831245 O\n0.744259 0.196466 0.412462 O\n0.927510 0.782530 0.927511 O\n",
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"density_atomic": 0.09141896101989354,
"volume": 153.1410972495463,
"volume_molar": 6.587408884125835,
"formula_full": "Li2 V2 P2 O8",
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"spacegroup": 148
},
{
"id": "jvasp-47662",
"created_at": "2022-09-04T14:37:14.694112Z",
"updated_at": "2022-09-04T14:37:14.694132Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n2.798257 4.100936 0.000000\n-2.798257 4.100936 0.000000\n0.000000 0.000000 6.164035\nLi Ni P O\n2 2 2 8\ndirect\n0.500001 0.500001 0.000000 Li\n0.500001 0.500001 0.500000 Li\n0.183350 0.183350 0.250000 Ni\n0.816651 0.816651 0.750001 Ni\n0.139908 0.139908 0.750001 P\n0.860093 0.860093 0.250000 P\n0.243604 0.802159 0.750001 O\n0.197842 0.756397 0.250000 O\n0.251186 0.251186 0.548199 O\n0.748815 0.748815 0.048198 O\n0.251186 0.251186 0.951802 O\n0.748815 0.748815 0.451802 O\n0.756397 0.197842 0.250000 O\n0.802159 0.243604 0.750001 O\n",
"nsites": 14,
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],
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"density": 3.7702880641728154,
"density_atomic": 0.09896060768498535,
"volume": 141.47043280660986,
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"formula_full": "Li2 Ni2 P2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-34663",
"created_at": "2022-09-04T14:37:14.949678Z",
"updated_at": "2022-09-04T14:37:14.949711Z",
"structure_string": "Rb2 S2 O8 F2\n1.0\n5.492050 0.025328 0.057022\n-0.359228 5.501961 -0.010196\n-2.087658 -1.501493 7.016097\nRb S O F\n2 2 8 2\ndirect\n0.107947 0.336226 0.245272 Rb\n0.892052 0.663775 0.754728 Rb\n0.381809 0.225305 0.790777 S\n0.618191 0.774696 0.209222 S\n0.160604 0.185642 0.856579 O\n0.648570 0.615798 0.345911 O\n0.371304 0.738933 0.067846 O\n0.351429 0.384203 0.654089 O\n0.568919 0.054009 0.317692 O\n0.431080 0.945992 0.682308 O\n0.839396 0.814358 0.143421 O\n0.628695 0.261067 0.932153 O\n0.796242 0.149014 0.488703 F\n0.203757 0.850987 0.511297 F\n",
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"formula_full": "Rb2 S2 O8 F2",
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"spacegroup": 2
},
{
"id": "jvasp-57519",
"created_at": "2022-09-04T14:37:29.275519Z",
"updated_at": "2022-09-04T14:37:29.275529Z",
"structure_string": "Li4 Al4 Si4 O16\n1.0\n4.953094 0.000000 0.000000\n0.000000 6.582106 0.000000\n0.000000 0.000000 10.059460\nLi Al Si O\n4 4 4 16\ndirect\n0.255991 0.988741 0.350979 Li\n0.755991 0.488741 0.149021 Li\n0.755991 0.011260 0.649021 Li\n0.255991 0.511260 0.850979 Li\n0.751718 0.510799 0.672681 Al\n0.251719 0.010799 0.827319 Al\n0.251719 0.489202 0.327319 Al\n0.751718 0.989202 0.172681 Al\n0.750801 0.726936 0.408780 Si\n0.750801 0.773065 0.908780 Si\n0.250802 0.226936 0.091220 Si\n0.250802 0.273064 0.591220 Si\n0.313116 0.226772 0.931167 O\n0.358325 0.061840 0.661339 O\n0.858325 0.938160 0.338661 O\n0.358325 0.438160 0.161339 O\n0.313116 0.273228 0.431167 O\n0.858325 0.561841 0.838661 O\n0.400324 0.461919 0.668712 O\n0.900323 0.961919 0.831288 O\n0.813116 0.726772 0.568833 O\n0.900323 0.538081 0.331288 O\n0.424122 0.710704 0.380177 O\n0.924122 0.289297 0.619823 O\n0.924122 0.210704 0.119823 O\n0.400324 0.038081 0.168712 O\n0.424122 0.789297 0.880177 O\n0.813116 0.773229 0.068833 O\n",
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"formula_full": "Li4 Al4 Si4 O16",
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},
{
"id": "jvasp-47710",
"created_at": "2022-09-04T14:37:29.046171Z",
"updated_at": "2022-09-04T14:37:29.046192Z",
"structure_string": "Li3 Co3 Si3 O12\n1.0\n2.740829 -4.747255 -0.000000\n2.740829 4.747255 -0.000000\n-0.000000 -0.000000 11.283955\nLi Co Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.666667 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.333333 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.666667 Co\n0.500000 0.500000 0.833333 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.166667 Si\n0.391763 0.221637 0.918771 O\n0.391763 0.170126 0.414561 O\n0.829874 0.221638 0.081228 O\n0.778363 0.170126 0.585438 O\n0.170126 0.778363 0.081228 O\n0.221637 0.391763 0.747894 O\n0.608237 0.778363 0.918771 O\n0.608237 0.829874 0.414561 O\n0.829874 0.608237 0.252106 O\n0.170126 0.391763 0.252106 O\n0.221638 0.829874 0.585438 O\n0.778363 0.608237 0.747894 O\n",
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"formula_full": "Li3 Co3 Si3 O12",
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"spacegroup": 180
},
{
"id": "jvasp-47609",
"created_at": "2022-09-04T14:37:28.346297Z",
"updated_at": "2022-09-04T14:37:28.346320Z",
"structure_string": "Li2 Co2 Sn2 O8\n1.0\n-3.136563 1.747850 4.802589\n-3.136563 5.110541 0.047026\n-3.136563 -1.747850 -4.802589\nLi Co Sn O\n2 2 2 8\ndirect\n0.749999 0.120191 0.629808 Li\n0.250000 0.879809 0.370190 Li\n0.500000 -0.000000 -0.000000 Co\n0.000000 0.500000 -0.000000 Co\n0.500000 0.500000 -0.000001 Sn\n-0.000000 0.500000 0.499999 Sn\n0.541391 0.746372 0.795017 O\n0.958608 0.746372 0.212235 O\n0.989453 0.277567 0.232979 O\n0.510547 0.756473 0.232979 O\n0.489453 0.243526 0.767020 O\n0.010546 0.722433 0.767020 O\n0.041391 0.253628 0.787763 O\n0.458608 0.253628 0.204981 O\n",
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"formula_full": "Li2 Co2 Sn2 O8",
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"spacegroup": 74
},
{
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"created_at": "2022-09-04T14:37:27.771579Z",
"updated_at": "2022-09-04T14:37:27.771598Z",
"structure_string": "K2 Nd2 Ge2 S8\n1.0\n0.000000 6.629967 0.019602\n6.723758 0.000000 0.000000\n0.000000 -2.613391 -8.190989\nK Nd Ge S\n2 2 2 8\ndirect\n0.733211 0.990944 0.935352 K\n0.266790 0.490944 0.064648 K\n0.229615 0.503009 0.553394 Nd\n0.770386 0.003009 0.446606 Nd\n0.781214 0.473377 0.685025 Ge\n0.218786 0.973377 0.314976 Ge\n0.581998 0.469811 0.848172 S\n0.026584 0.232392 0.730751 S\n0.985979 0.744275 0.716297 S\n0.420476 0.919193 0.573663 S\n0.579525 0.419192 0.426338 S\n0.014022 0.244275 0.283703 S\n0.973416 0.732392 0.269250 S\n0.418003 0.969811 0.151828 S\n",
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],
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"volume": 364.79587038192363,
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"formula_full": "K2 Nd2 Ge2 S8",
"formula_reduced": "KNdGeS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
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{
"id": "jvasp-47613",
"created_at": "2022-09-04T14:37:28.643690Z",
"updated_at": "2022-09-04T14:37:28.643732Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n5.136407 -0.003526 -0.000000\n2.020344 4.722383 0.000000\n0.000000 0.000000 6.114468\nLi V Co O\n2 2 2 8\ndirect\n0.337496 0.337495 0.750000 Li\n0.662504 0.662503 0.250000 Li\n0.352496 0.352495 0.250000 V\n0.647504 0.647503 0.750000 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.234467 0.234466 0.023940 O\n0.234467 0.234466 0.476060 O\n0.236578 0.728092 0.250000 O\n0.271907 0.763421 0.750000 O\n0.728093 0.236578 0.250000 O\n0.763422 0.271907 0.750000 O\n0.765534 0.765532 0.523940 O\n0.765534 0.765532 0.976060 O\n",
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"formula_full": "Li2 V2 Co2 O8",
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}
]
}