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{
"id": "jvasp-98011",
"created_at": "2022-09-04T14:36:11.572612Z",
"updated_at": "2022-09-04T14:36:11.572640Z",
"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
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{
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"updated_at": "2022-09-04T14:36:10.280455Z",
"structure_string": "Ca4 Mg4 Si4 O16\n1.0\n4.857627 -0.000000 0.000000\n0.000000 6.397389 0.000000\n0.000000 0.000000 11.133673\nCa Mg Si O\n4 4 4 16\ndirect\n0.522073 0.250000 0.776358 Ca\n0.977928 0.250000 0.276358 Ca\n0.022073 0.750000 0.723642 Ca\n0.477927 0.750000 0.223642 Ca\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.587595 0.750000 0.918989 Si\n0.912405 0.750000 0.418989 Si\n0.412405 0.250000 0.081010 Si\n0.087595 0.250000 0.581010 Si\n0.248747 0.750000 0.422996 O\n0.748747 0.250000 0.077004 O\n0.227957 0.456132 0.647355 O\n0.752122 0.750000 0.552195 O\n0.252122 0.250000 0.947804 O\n0.247879 0.250000 0.447804 O\n0.747879 0.750000 0.052195 O\n0.727957 0.956132 0.852645 O\n0.227957 0.043868 0.647355 O\n0.272044 0.456132 0.147355 O\n0.772044 0.543868 0.352645 O\n0.272044 0.043868 0.147355 O\n0.772044 0.956132 0.352645 O\n0.727957 0.543868 0.852645 O\n0.251254 0.750000 0.922996 O\n0.751254 0.250000 0.577003 O\n",
"nsites": 28,
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"elements": [
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"Si",
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],
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"density_atomic": 0.0809268519150431,
"volume": 345.99146435838577,
"volume_molar": 7.441461786159722,
"formula_full": "Ca4 Mg4 Si4 O16",
"formula_reduced": "CaMgSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-100366",
"created_at": "2022-09-04T14:36:33.615464Z",
"updated_at": "2022-09-04T14:36:33.615490Z",
"structure_string": "Na1 Y1 Zr1 S4\n1.0\n3.849916 0.000000 0.000000\n0.000000 6.275926 2.003164\n0.000000 0.038019 6.901029\nNa Y Zr S\n1 1 1 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500001 0.500000 -0.000000 Y\n0.000000 0.000000 0.000000 Zr\n0.500001 0.776216 0.224873 S\n0.000000 0.243469 0.223853 S\n0.500001 0.223785 0.775127 S\n0.000000 0.756532 0.776146 S\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.04205517737283961,
"volume": 166.4479961157123,
"volume_molar": 14.31961802612504,
"formula_full": "Na1 Y1 Zr1 S4",
"formula_reduced": "NaYZrS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.0351384214285715,
"spacegroup": 10
},
{
"id": "jvasp-47677",
"created_at": "2022-09-04T14:37:19.902953Z",
"updated_at": "2022-09-04T14:37:19.902968Z",
"structure_string": "Li1 Co1 P1 O4\n1.0\n-0.000000 4.747259 0.000000\n2.373630 -2.373630 3.706759\n4.747259 0.000000 -0.000000\nLi Co P O\n1 1 1 4\ndirect\n0.500000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.750000 0.500000 0.750000 P\n0.440273 0.262330 0.059194 O\n0.678476 0.737670 0.440273 O\n0.822058 0.262330 0.678476 O\n0.059194 0.737670 0.822057 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.1972600614544797,
"density_atomic": 0.08379494809509293,
"volume": 83.5372556357001,
"volume_molar": 7.186758744889848,
"formula_full": "Li1 Co1 P1 O4",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"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",
"nsites": 14,
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"elements": [
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"density_atomic": 0.091234389068274,
"volume": 153.45090971698505,
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"formula_full": "Li2 Co2 Sn2 O8",
"formula_reduced": "LiCoSnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
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{
"id": "jvasp-47676",
"created_at": "2022-09-04T14:37:19.104711Z",
"updated_at": "2022-09-04T14:37:19.104736Z",
"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.401245 0.030313 0.024279\n-1.000257 -5.053227 0.003025\n-1.735254 0.297251 -7.093364\nLi Ni P O\n2 2 2 8\ndirect\n0.737546 0.704171 0.984005 Li\n0.262453 0.295830 0.015994 Li\n0.974881 0.755503 0.597902 Ni\n0.025117 0.244498 0.402096 Ni\n0.355262 0.816392 0.263091 P\n0.644737 0.183609 0.736907 P\n0.165108 0.623303 0.382443 O\n0.299153 0.086846 0.611895 O\n0.643864 0.329667 0.918218 O\n0.198425 0.060494 0.211452 O\n0.801574 0.939507 0.788547 O\n0.356135 0.670334 0.081780 O\n0.700845 0.913155 0.388103 O\n0.834891 0.376698 0.617556 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Ni-O-P",
"density": 3.390429043436528,
"density_atomic": 0.08899026088737699,
"volume": 157.3205861000668,
"volume_molar": 6.767190813859297,
"formula_full": "Li2 Ni2 P2 O8",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.065364557142857,
"spacegroup": 2
},
{
"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",
"nsites": 14,
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],
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"density_atomic": 0.0658291513200705,
"volume": 212.67173766117764,
"volume_molar": 9.148136713352892,
"formula_full": "Rb2 S2 O8 F2",
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{
"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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"density": 3.7702880641728154,
"density_atomic": 0.09896060768498535,
"volume": 141.47043280660986,
"volume_molar": 6.0853918552823325,
"formula_full": "Li2 Ni2 P2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-10884",
"created_at": "2022-09-04T14:37:10.720637Z",
"updated_at": "2022-09-04T14:37:10.720660Z",
"structure_string": "K2 Pr2 Ge2 Se8\n1.0\n0.000000 6.915940 -0.000301\n7.071308 0.000000 0.000000\n0.000000 -2.755940 -8.482077\nK Pr Ge Se\n2 2 2 8\ndirect\n0.254933 0.495468 0.062229 K\n0.745067 0.995469 0.937771 K\n0.230644 0.498494 0.554135 Pr\n0.769356 -0.001506 0.445866 Pr\n0.217628 0.968122 0.315143 Ge\n0.782372 0.468122 0.684857 Ge\n0.009018 0.243814 0.278971 Se\n0.965115 0.724395 0.264921 Se\n0.582323 0.462525 0.855304 Se\n0.417677 0.962525 0.144696 Se\n0.423678 0.910483 0.580654 Se\n0.576322 0.410483 0.419346 Se\n0.034885 0.224395 0.735079 Se\n0.990983 0.743814 0.721030 Se\n",
"nsites": 14,
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"density_atomic": 0.03374960644741337,
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"spacegroup": 4
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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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"formula_full": "Li2 V2 P2 O8",
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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",
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],
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"density_atomic": 0.07708495470705941,
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"formula_full": "Na2 Hg2 P2 O8",
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{
"id": "jvasp-12637",
"created_at": "2022-09-04T14:37:19.349333Z",
"updated_at": "2022-09-04T14:37:19.349360Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n6.579690 0.000000 -0.000000\n0.000000 6.579690 0.000000\n-0.000000 -0.000000 4.859335\nFe Mo Cl O\n2 2 2 8\ndirect\n0.500000 0.000000 0.234805 Fe\n0.000000 0.500000 0.765196 Fe\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.720835 Cl\n0.000000 0.500000 0.279166 Cl\n0.500000 0.717735 0.219006 O\n0.500000 0.282265 0.219006 O\n0.782265 0.000000 0.219006 O\n0.217735 0.000000 0.219006 O\n0.717735 0.500000 0.780995 O\n0.000000 0.782265 0.780995 O\n0.282265 0.500000 0.780995 O\n0.000000 0.217735 0.780995 O\n",
"nsites": 14,
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],
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"density_atomic": 0.06654881561693234,
"volume": 210.3718882179161,
"volume_molar": 9.049208019966262,
"formula_full": "Fe2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 129
}
]
}