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{
"id": "jvasp-43616",
"created_at": "2022-09-04T14:35:47.529494Z",
"updated_at": "2022-09-04T14:35:47.529516Z",
"structure_string": "Li2 Fe2 Sb2 O8\n1.0\n5.980643 0.000000 0.000000\n2.990322 5.434105 -0.009380\n2.990322 1.802525 5.126451\nLi Fe Sb O\n2 2 2 8\ndirect\n0.141642 0.108358 0.108358 Li\n0.858357 0.891642 0.891642 Li\n-0.000000 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Sb\n0.499999 0.500000 0.000000 Sb\n0.262503 0.256116 0.256116 O\n0.273843 0.245360 0.706953 O\n0.273843 0.706953 0.245361 O\n0.725265 0.256116 0.256116 O\n0.274734 0.743884 0.743884 O\n0.726156 0.754640 0.293047 O\n0.726156 0.293047 0.754639 O\n0.737496 0.743884 0.743884 O\n",
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{
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"updated_at": "2022-09-04T14:35:45.025307Z",
"structure_string": "Sr2 Sc2 B4 O11\n1.0\n5.114013 0.007506 0.055097\n1.594798 5.973182 1.327391\n-0.011479 0.034242 7.290310\nSr Sc B O\n2 2 4 11\ndirect\n0.774906 0.805763 0.836242 Sr\n0.225093 0.194236 0.163758 Sr\n0.813594 0.718208 0.352222 Sc\n0.186406 0.281792 0.647779 Sc\n0.277944 0.779573 0.608064 B\n0.647968 0.343096 0.898870 B\n0.352032 0.656904 0.101130 B\n0.722056 0.220427 0.391936 B\n0.910690 0.341899 0.867206 O\n0.175485 0.946857 0.706095 O\n0.889806 0.355758 0.420497 O\n0.489705 0.796203 0.151186 O\n0.089310 0.658100 0.132794 O\n0.538393 0.743540 0.555553 O\n0.461607 0.256460 0.444447 O\n0.824515 0.053143 0.293906 O\n0.110193 0.644242 0.579504 O\n0.500000 0.500000 0.000000 O\n0.510294 0.203797 0.848814 O\n",
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"density_atomic": 0.08543797396076973,
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"formula_full": "Sr2 Sc2 B4 O11",
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{
"id": "jvasp-89349",
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"updated_at": "2022-09-04T14:35:41.903117Z",
"structure_string": "Ba2 Be4 B4 O12\n1.0\n5.686771 0.000000 2.748927\n2.843385 5.895914 1.374463\n-0.007822 0.000000 7.272826\nBa Be B O\n2 4 4 12\ndirect\n0.375000 0.250000 0.250000 Ba\n0.625001 0.749999 0.750000 Ba\n0.217195 0.749999 0.565611 Be\n0.782805 0.250000 0.434389 Be\n0.967195 0.250000 0.065611 Be\n0.032806 0.749999 0.934389 Be\n0.340172 0.319656 0.750000 B\n0.090173 0.819656 0.250000 B\n0.909829 0.180343 0.750001 B\n0.659829 0.680343 0.250000 B\n0.266488 0.203550 0.927429 O\n0.806084 0.296449 0.927430 O\n0.777100 0.445802 0.250000 O\n0.222901 0.554197 0.750000 O\n0.733514 0.796449 0.072571 O\n0.027101 0.945802 0.750000 O\n0.193917 0.703550 0.072571 O\n0.897467 0.296449 0.572572 O\n0.470039 0.796449 0.427429 O\n0.972901 0.054198 0.250000 O\n0.529963 0.203550 0.572571 O\n0.102534 0.703550 0.427429 O\n",
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{
"id": "jvasp-96544",
"created_at": "2022-09-04T14:35:45.015257Z",
"updated_at": "2022-09-04T14:35:45.015284Z",
"structure_string": "Tb6 Cu2 Si2 Se14\n1.0\n10.342688 -0.000000 0.000000\n-5.171344 8.957030 -0.000000\n0.000000 0.000000 6.005754\nTb Cu Si Se\n6 2 2 14\ndirect\n0.132575 0.356277 0.739548 Tb\n0.643723 0.776297 0.739548 Tb\n0.223703 0.867425 0.739548 Tb\n0.776298 0.132575 0.239548 Tb\n0.867426 0.643723 0.239548 Tb\n0.356277 0.223703 0.239548 Tb\n0.000000 0.000000 0.195793 Cu\n0.000000 0.000000 0.695792 Cu\n0.666667 0.333333 0.827780 Si\n0.333333 0.666667 0.327781 Si\n0.421536 0.521107 0.482508 Se\n0.478894 0.900429 0.482508 Se\n0.737757 0.837027 0.211920 Se\n0.099270 0.262244 0.211920 Se\n0.262244 0.162973 0.711920 Se\n0.333333 0.666667 0.949895 Se\n0.837027 0.099270 0.711920 Se\n0.900730 0.737756 0.711920 Se\n0.900430 0.421536 0.982507 Se\n0.162974 0.900730 0.211920 Se\n0.578464 0.478893 0.982507 Se\n0.666667 0.333333 0.449895 Se\n0.521107 0.099571 0.982507 Se\n0.099571 0.578464 0.482508 Se\n",
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{
"id": "jvasp-95206",
"created_at": "2022-09-04T14:35:47.079599Z",
"updated_at": "2022-09-04T14:35:47.079630Z",
"structure_string": "Na6 Li6 S6 O24\n1.0\n7.596430 -0.000000 0.000000\n-3.798215 6.578701 -0.000000\n-0.000000 0.000000 9.884198\nNa Li S O\n6 6 6 24\ndirect\n0.543346 0.516898 0.489201 Na\n0.483102 0.026448 0.489201 Na\n0.973552 0.456655 0.489201 Na\n0.456655 0.973552 0.989201 Na\n0.026448 0.483102 0.989201 Na\n0.516899 0.543345 0.989201 Na\n0.037782 0.792457 0.761372 Li\n0.207543 0.245325 0.761372 Li\n0.754676 0.962218 0.761372 Li\n0.792457 0.037782 0.261372 Li\n0.245325 0.207543 0.261372 Li\n0.962219 0.754675 0.261372 Li\n0.000000 0.000000 0.501852 S\n0.666667 0.333333 0.195416 S\n0.333333 0.666667 0.695416 S\n0.000000 0.000000 0.001852 S\n0.333333 0.666667 0.263357 S\n0.666667 0.333333 0.763357 S\n0.787478 0.886699 0.952042 O\n0.473991 0.312856 0.814721 O\n0.687144 0.161135 0.814721 O\n0.838866 0.526009 0.814721 O\n0.312856 0.473991 0.314721 O\n0.161135 0.687144 0.314721 O\n0.526010 0.838865 0.314721 O\n0.000000 0.000000 0.155139 O\n0.000000 0.000000 0.655139 O\n0.666667 0.333333 0.344876 O\n0.333333 0.666667 0.844876 O\n0.229954 0.775519 0.643216 O\n0.224481 0.454434 0.643216 O\n0.545566 0.770046 0.643216 O\n0.775520 0.229954 0.143216 O\n0.454435 0.224481 0.143216 O\n0.770046 0.545565 0.143216 O\n0.212522 0.099221 0.452042 O\n0.900779 0.113301 0.452042 O\n0.886700 0.787478 0.452042 O\n0.333333 0.666667 0.113706 O\n0.113301 0.900778 0.952042 O\n0.666667 0.333333 0.613706 O\n0.099222 0.212522 0.952042 O\n",
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"volume_molar": 7.082600359069453,
"formula_full": "Na6 Li6 S6 O24",
"formula_reduced": "NaLiSO4",
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"spacegroup": 159
},
{
"id": "jvasp-61695",
"created_at": "2022-09-04T14:35:44.993682Z",
"updated_at": "2022-09-04T14:35:44.993704Z",
"structure_string": "Li6 Ga2 B4 O12\n1.0\n4.961387 0.008377 0.006858\n0.022716 6.196920 -0.210078\n0.076079 2.283471 7.567800\nLi Ga B O\n6 2 4 12\ndirect\n0.676635 0.400645 0.425928 Li\n0.323367 0.599356 0.574072 Li\n0.174776 0.468089 0.239866 Li\n0.825225 0.531912 0.760134 Li\n0.833075 0.241486 0.109304 Li\n0.166927 0.758514 0.890695 Li\n0.648242 0.049524 0.768301 Ga\n0.351760 0.950476 0.231699 Ga\n0.660453 0.672828 0.071702 B\n0.339549 0.327172 0.928298 B\n0.162782 0.174984 0.587734 B\n0.837220 0.825017 0.412266 B\n0.289301 0.013671 0.720836 O\n0.780377 0.781791 0.910024 O\n0.219624 0.218210 0.089976 O\n0.880123 0.175966 0.588737 O\n0.119879 0.824034 0.411263 O\n0.301162 0.330085 0.467223 O\n0.698840 0.669915 0.532777 O\n0.794057 0.510640 0.185667 O\n0.205944 0.489360 0.814333 O\n0.389594 0.731384 0.100494 O\n0.610408 0.268617 0.899506 O\n0.710700 -0.013670 0.279164 O\n",
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"formula_full": "Li6 Ga2 B4 O12",
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{
"id": "jvasp-97532",
"created_at": "2022-09-04T14:35:44.359429Z",
"updated_at": "2022-09-04T14:35:44.359453Z",
"structure_string": "Ba4 Zn2 H12 O12\n1.0\n6.557615 0.000000 -0.597324\n0.000000 5.737722 0.000000\n-0.918860 0.000000 9.848841\nBa Zn H O\n4 2 12 12\ndirect\n0.043701 0.502808 0.280714 Ba\n0.543700 -0.002809 0.780715 Ba\n-0.043701 0.497191 0.719285 Ba\n0.456299 0.002809 0.219286 Ba\n0.500000 0.500000 0.000000 Zn\n-0.000000 0.000000 0.500000 Zn\n0.754351 0.813031 0.106076 H\n0.254352 0.686968 0.606076 H\n0.245648 0.186969 0.893924 H\n0.037705 0.783882 0.988672 H\n0.537705 0.716117 0.488673 H\n0.745648 0.313031 0.393925 H\n0.462294 0.283882 0.511328 H\n-0.135091 0.288473 -0.002441 H\n0.364909 0.211527 0.497559 H\n0.135091 0.711526 0.002441 H\n0.635091 0.788473 0.502441 H\n-0.037705 0.216117 0.011328 H\n0.846330 0.290023 0.479987 O\n0.346330 0.209977 -0.020013 O\n0.581725 0.484198 0.774593 O\n0.081725 0.015802 0.274593 O\n0.418275 0.515802 0.225408 O\n0.629925 0.417398 0.216937 O\n0.129926 0.082601 0.716937 O\n0.870074 0.917398 0.283063 O\n0.370074 0.582601 0.783063 O\n0.653669 0.790023 0.020013 O\n-0.081725 -0.015802 0.725407 O\n0.153670 0.709977 0.520013 O\n",
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"formula_full": "Ba4 Zn2 H12 O12",
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{
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"updated_at": "2022-09-04T14:35:44.316713Z",
"structure_string": "La3 Cu4 P4 O2\n1.0\n4.023080 0.000000 -0.599438\n-0.089316 4.022089 -0.599438\n-0.003629 -0.003711 13.775647\nLa Cu P O\n3 4 4 2\ndirect\n0.295802 0.295803 0.591605 La\n0.704197 0.704198 0.408395 La\n0.000000 0.000000 0.000000 La\n0.405219 0.905220 0.810439 Cu\n0.094780 0.594781 0.189561 Cu\n0.594780 0.094780 0.189561 Cu\n0.905219 0.405220 0.810439 Cu\n0.457828 0.457829 0.915658 P\n0.139274 0.139274 0.278547 P\n0.860725 0.860726 0.721453 P\n0.542171 0.542172 0.084342 P\n0.750000 0.250000 0.500000 O\n0.249999 0.750000 0.500000 O\n",
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"formula_full": "La3 Cu4 P4 O2",
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{
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"updated_at": "2022-09-04T14:35:46.096120Z",
"structure_string": "Ti1 Fe1 Co1 As1\n1.0\n2.920865 2.920865 -0.000000\n2.920865 0.000000 -2.920865\n-0.000000 2.920865 -2.920865\nTi Fe Co As\n1 1 1 1\ndirect\n0.500001 0.500001 0.500001 Ti\n0.750001 0.750001 0.750001 Fe\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 As\n",
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},
{
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"created_at": "2022-09-04T14:35:41.532693Z",
"updated_at": "2022-09-04T14:35:41.532724Z",
"structure_string": "Ce1 B2 Rh2 C1\n1.0\n3.629200 -0.000000 -1.286203\n-0.455835 3.600459 -1.286203\n0.006868 0.007792 5.782624\nCe B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.353432 0.353432 0.706865 B\n0.646567 0.646568 0.293135 B\n0.750000 0.250000 0.500000 Rh\n0.249999 0.750000 0.500000 Rh\n0.499999 0.500000 0.000000 C\n",
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{
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"created_at": "2022-09-04T14:38:43.552865Z",
"updated_at": "2022-09-04T14:38:43.552899Z",
"structure_string": "Li2 Fe2 Si6 O16\n1.0\n7.142568 0.041157 -2.539487\n4.041670 6.427862 0.813006\n-0.028988 -0.070483 7.010916\nLi Fe Si O\n2 2 6 16\ndirect\n0.261430 0.716595 0.157359 Li\n0.738569 0.283405 0.842642 Li\n0.463615 0.788625 0.629206 Fe\n0.536385 0.211376 0.370795 Fe\n0.768917 0.426609 0.290839 Si\n0.832964 0.793304 0.240458 Si\n0.141291 0.148295 0.195165 Si\n0.858709 0.851705 0.804835 Si\n0.231083 0.573391 0.709161 Si\n0.167036 0.206697 0.759542 Si\n0.246782 0.278736 0.294228 O\n0.936550 0.333678 0.542623 O\n0.713377 0.098771 0.672486 O\n0.912581 0.831400 0.057288 O\n0.535450 0.451946 0.263237 O\n0.725915 0.651168 0.187586 O\n0.753218 0.721264 0.705773 O\n0.063450 0.666322 0.457378 O\n0.464550 0.548054 0.736764 O\n0.087419 0.168600 0.942713 O\n0.286623 0.901229 0.327514 O\n0.655884 0.011702 0.250135 O\n0.344115 0.988299 0.749866 O\n0.117664 0.738932 0.830042 O\n0.274085 0.348832 0.812414 O\n0.882335 0.261069 0.169958 O\n",
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{
"id": "jvasp-116857",
"created_at": "2022-09-04T14:38:48.543909Z",
"updated_at": "2022-09-04T14:38:48.543927Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.153806 -0.003352 -0.038404\n1.556284 7.321127 -0.440305\n-0.021774 -0.137452 8.024521\nLi Ni P O\n4 4 4 16\ndirect\n0.292979 0.185430 0.899278 Li\n0.310389 0.676477 0.576996 Li\n0.689611 0.323523 0.423004 Li\n0.707021 0.814571 0.100721 Li\n0.147181 0.943386 0.310694 Ni\n0.188060 0.458183 0.217285 Ni\n0.811940 0.541819 0.782715 Ni\n0.852819 0.056615 0.689306 Ni\n0.751642 0.718510 0.436027 P\n0.775265 0.212190 0.086013 P\n0.224736 0.787812 0.913987 P\n0.248359 0.281492 0.563973 P\n0.866997 0.648432 0.260191 O\n0.741131 0.554971 0.542511 O\n0.818019 0.036450 0.182417 O\n0.568673 0.361487 0.183150 O\n0.673884 0.173167 0.906576 O\n0.465909 0.825117 0.429550 O\n0.534091 0.174884 0.570449 O\n0.042562 0.279288 0.078919 O\n0.431328 0.638514 0.816849 O\n0.181981 0.963551 0.817582 O\n0.258869 0.445030 0.457489 O\n0.133003 0.351569 0.739808 O\n0.957437 0.720713 0.921081 O\n0.055050 0.163552 0.481738 O\n0.326116 0.826834 0.093424 O\n0.944950 0.836449 0.518262 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.526384397119348,
"density_atomic": 0.09255874801342123,
"volume": 302.51057410521514,
"volume_molar": 6.506290209464345,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.065727414285714,
"spacegroup": 2
}
]
}