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{
"id": "jvasp-50078",
"created_at": "2022-09-04T14:36:45.799458Z",
"updated_at": "2022-09-04T14:36:45.799477Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n4.897172 -0.071606 -0.000000\n1.803202 4.553666 -0.000000\n0.000000 0.000000 6.190348\nLi Cu P O\n2 2 2 8\ndirect\n0.327105 0.327106 0.750000 Li\n0.672894 0.672894 0.250000 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.349257 0.349257 0.250000 P\n0.650742 0.650743 0.750000 P\n0.242236 0.242237 0.044014 O\n0.242236 0.242237 0.455986 O\n0.245181 0.691658 0.250000 O\n0.308342 0.754819 0.750000 O\n0.691657 0.245181 0.250000 O\n0.754818 0.308342 0.750000 O\n0.757763 0.757763 0.955987 O\n0.757763 0.757763 0.544014 O\n",
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{
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"updated_at": "2022-09-04T14:36:42.636279Z",
"structure_string": "Sr1 Pr1 Sc1 O4\n1.0\n3.854074 0.013215 -5.746025\n-0.345984 3.838536 -5.746025\n-0.012036 -0.013215 6.918855\nSr Pr Sc O\n1 1 1 4\ndirect\n0.645891 0.645892 0.000001 Sr\n0.360964 0.360965 0.000000 Pr\n0.005661 0.005661 0.000000 Sc\n0.490451 0.990452 0.500000 O\n0.990450 0.490452 0.499999 O\n0.831239 0.831240 0.000001 O\n0.175344 0.175344 0.000000 O\n",
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{
"id": "jvasp-14293",
"created_at": "2022-09-04T14:36:55.866065Z",
"updated_at": "2022-09-04T14:36:55.866093Z",
"structure_string": "Na4 Y4 Si4 O16\n1.0\n5.162955 0.000000 0.000000\n0.000000 6.438606 0.000000\n0.000000 0.000000 11.214821\nNa Y Si O\n4 4 4 16\ndirect\n0.500000 0.751860 -0.000001 Na\n0.500001 0.251860 0.000001 Na\n-0.000000 0.251860 0.500001 Na\n0.000000 0.751860 0.499999 Na\n0.500989 0.501857 0.720073 Y\n0.499012 0.001856 0.279927 Y\n-0.000989 0.501857 0.220073 Y\n0.000989 0.001856 0.779927 Y\n0.062423 0.501857 0.901361 Si\n0.437578 0.501857 0.401361 Si\n0.937578 0.001856 0.098639 Si\n0.562423 0.001856 0.598639 Si\n0.796721 0.200750 0.170585 O\n0.203280 0.700750 0.829415 O\n0.203281 0.302963 0.829416 O\n0.796720 0.802964 0.170584 O\n0.296720 0.302963 0.329416 O\n0.703281 0.802964 0.670584 O\n0.329799 0.501857 0.538867 O\n0.251398 0.001857 0.111568 O\n0.170201 0.501857 0.038867 O\n0.829800 0.001857 0.961133 O\n0.248602 0.001857 0.611568 O\n0.751399 0.501857 0.388432 O\n0.296720 0.700750 0.329415 O\n0.748603 0.501857 0.888432 O\n0.670202 0.001857 0.461133 O\n0.703281 0.200750 0.670585 O\n",
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],
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{
"id": "jvasp-48301",
"created_at": "2022-09-04T14:36:55.158638Z",
"updated_at": "2022-09-04T14:36:55.158660Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.833116 4.628459 0.000000\n2.833116 0.000000 5.567487\n2.833116 4.628459 0.000000\nLi Fe P O\n2 2 2 8\ndirect\n0.436844 0.250000 0.436844 Li\n0.186844 0.750000 0.186844 Li\n0.808166 0.250000 0.808166 Fe\n0.558166 0.750000 0.558166 Fe\n0.129527 0.250000 0.129527 P\n0.879527 0.750000 0.879528 P\n0.798754 0.090685 0.245573 O\n0.322270 0.103926 0.133866 O\n0.737793 0.603926 0.218344 O\n0.836259 0.590686 0.708070 O\n0.133866 0.396074 0.322270 O\n0.245573 0.409315 0.798755 O\n0.708069 0.909315 0.836259 O\n0.218343 0.896074 0.737794 O\n",
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],
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{
"id": "jvasp-48139",
"created_at": "2022-09-04T14:36:56.067166Z",
"updated_at": "2022-09-04T14:36:56.067188Z",
"structure_string": "Li4 Ni4 C4 O16\n1.0\n0.000000 3.057665 0.009619\n9.164823 0.000000 0.000000\n0.000000 -2.647047 -9.044237\nLi Ni C O\n4 4 4 16\ndirect\n0.408082 0.602113 0.184367 Li\n0.591919 0.102113 0.315633 Li\n0.408082 0.897887 0.684368 Li\n0.591918 0.397887 0.815633 Li\n0.782887 0.881129 0.059559 Ni\n0.217114 0.381130 0.440441 Ni\n0.782887 0.618870 0.559560 Ni\n0.217114 0.118870 0.940441 Ni\n0.065847 0.661128 0.866302 C\n0.934154 0.161128 0.633699 C\n0.065847 0.838872 0.366302 C\n0.934154 0.338872 0.133698 C\n0.147396 0.527351 0.869352 O\n0.096606 0.233208 0.757775 O\n0.903395 0.733208 0.742225 O\n0.852605 0.027351 0.630648 O\n0.372617 0.493231 0.610671 O\n0.844289 0.234786 0.507369 O\n0.155712 0.765213 0.492631 O\n0.372617 0.006769 0.110670 O\n0.147396 0.972649 0.369352 O\n0.096606 0.266792 0.257775 O\n0.903395 0.766792 0.242225 O\n0.852605 0.472649 0.130648 O\n0.627384 0.993230 0.889330 O\n0.844289 0.265213 0.007369 O\n0.627384 0.506769 0.389330 O\n0.155712 0.734786 0.992631 O\n",
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"volume": 253.2129240606158,
"volume_molar": 5.446013824800783,
"formula_full": "Li4 Ni4 C4 O16",
"formula_reduced": "LiNiCO4",
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{
"id": "jvasp-27529",
"created_at": "2022-09-04T14:36:41.185757Z",
"updated_at": "2022-09-04T14:36:41.185784Z",
"structure_string": "Na4 Al4 Si4 O16\n1.0\n7.390373 0.000000 0.000000\n0.000000 7.390373 -0.000000\n-0.000000 -0.000000 7.390373\nNa Al Si O\n4 4 4 16\ndirect\n0.230396 0.269604 0.730396 Na\n0.269604 0.730396 0.230396 Na\n0.730396 0.230396 0.269604 Na\n0.769604 0.769604 0.769604 Na\n0.714680 0.785319 0.214681 Al\n0.785319 0.214681 0.714680 Al\n0.214681 0.714680 0.785319 Al\n0.285319 0.285319 0.285319 Al\n0.022975 0.022975 0.022975 Si\n0.477025 0.977025 0.522975 Si\n0.522975 0.477025 0.977025 Si\n0.977025 0.522975 0.477025 Si\n0.350642 0.850642 0.649358 O\n0.149358 0.149358 0.149358 O\n0.628291 0.666430 0.025848 O\n0.025848 0.628291 0.666430 O\n0.666430 0.025848 0.628291 O\n0.833570 0.974152 0.128291 O\n0.525848 0.871709 0.333570 O\n0.371709 0.166430 0.474152 O\n0.474152 0.371709 0.166430 O\n0.974152 0.128291 0.833570 O\n0.166430 0.474152 0.371709 O\n0.128291 0.833570 0.974152 O\n0.649358 0.350642 0.850642 O\n0.871709 0.333570 0.525848 O\n0.333570 0.525848 0.871709 O\n0.850642 0.649358 0.350642 O\n",
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{
"id": "jvasp-44445",
"created_at": "2022-09-04T14:36:54.870233Z",
"updated_at": "2022-09-04T14:36:54.870245Z",
"structure_string": "Li4 Nb4 Cr4 O16\n1.0\n6.133253 0.000079 0.000156\n-0.000072 6.133254 0.000076\n-0.000089 -0.000371 8.278648\nLi Nb Cr O\n4 4 4 16\ndirect\n0.760800 -0.000000 -0.000002 Li\n0.239196 -0.000001 0.500000 Li\n0.000000 0.239198 0.250002 Li\n0.000002 0.760803 0.750002 Li\n0.754892 0.245103 0.625000 Nb\n0.245112 0.245115 0.875001 Nb\n0.754892 0.754893 0.375000 Nb\n0.245106 0.754890 0.125001 Nb\n0.499999 0.751215 0.750000 Cr\n0.248784 0.500002 0.500000 Cr\n0.751215 0.499998 0.000001 Cr\n0.500002 0.248785 0.250001 Cr\n0.018304 0.739743 0.495073 O\n-0.018308 0.739740 0.004929 O\n0.512848 0.735087 0.994727 O\n0.487147 0.735087 0.505272 O\n0.264913 0.512849 0.744729 O\n0.735088 0.512849 0.755274 O\n0.264912 0.487157 0.255271 O\n0.260260 0.018311 0.245072 O\n0.487155 0.264910 0.494731 O\n0.512851 0.264914 0.005273 O\n0.018309 0.260260 0.504927 O\n-0.018306 0.260254 -0.004927 O\n0.739741 -0.018307 0.745073 O\n0.739743 0.018303 0.254927 O\n0.735085 0.487145 0.244728 O\n0.260255 -0.018306 0.754927 O\n",
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{
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"created_at": "2022-09-04T14:36:56.565735Z",
"updated_at": "2022-09-04T14:36:56.565756Z",
"structure_string": "Li4 Cr4 Sn4 O16\n1.0\n6.052721 -0.000000 0.000000\n-0.000000 6.052721 0.000000\n-0.000000 0.000000 8.458378\nLi Cr Sn O\n4 4 4 16\ndirect\n0.000000 0.235150 0.000000 Li\n0.000000 0.764850 0.500000 Li\n0.235150 0.000000 0.250000 Li\n0.764850 0.000000 0.750000 Li\n0.243789 0.500000 0.250000 Cr\n0.500000 0.243789 0.000000 Cr\n0.500000 0.756211 0.500000 Cr\n0.756211 0.500000 0.750000 Cr\n0.748883 0.748883 0.125000 Sn\n0.748883 0.251117 0.375000 Sn\n0.251117 0.748883 0.875000 Sn\n0.251117 0.251117 0.625000 Sn\n0.737141 0.974407 0.498944 O\n0.737141 0.025593 0.001056 O\n0.736640 0.479350 0.984776 O\n0.736640 0.520650 0.515224 O\n0.520650 0.736640 0.734776 O\n0.520650 0.263360 0.765224 O\n0.479350 0.736640 0.265224 O\n0.025593 0.737141 0.248944 O\n0.263360 0.520650 0.484776 O\n0.263360 0.479350 0.015224 O\n0.262859 0.974407 0.501056 O\n0.262859 0.025593 0.998944 O\n0.974407 0.262859 0.748944 O\n0.025593 0.262859 0.251056 O\n0.479350 0.263360 0.234776 O\n0.974407 0.737141 0.751056 O\n",
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{
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"created_at": "2022-09-04T14:37:43.799404Z",
"updated_at": "2022-09-04T14:37:43.799431Z",
"structure_string": "Na2 Nd2 Ti2 O8\n1.0\n3.738752 0.000000 -0.000000\n0.000000 3.738752 -0.000000\n-0.000000 -0.000000 13.113616\nNa Nd Ti O\n2 2 2 8\ndirect\n0.000000 0.500000 0.582695 Na\n0.500000 0.000000 0.417306 Na\n0.500000 0.000000 0.108256 Nd\n0.000000 0.500000 0.891745 Nd\n0.000000 0.500000 0.272645 Ti\n0.500000 0.000000 0.727356 Ti\n0.500000 0.000000 0.930134 O\n0.000000 0.500000 0.069866 O\n0.500000 0.000000 0.592600 O\n0.000000 0.500000 0.407400 O\n0.500000 0.500000 0.234542 O\n0.000000 0.000000 0.234542 O\n0.500000 0.500000 0.765459 O\n0.000000 0.000000 0.765459 O\n",
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{
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"created_at": "2022-09-04T14:37:36.167222Z",
"updated_at": "2022-09-04T14:37:36.167240Z",
"structure_string": "Na2 P2 Pd2 S8\n1.0\n6.452113 -0.000000 -3.309230\n-1.697273 6.224871 -3.309230\n0.060092 0.078670 8.061726\nNa P Pd S\n2 2 2 8\ndirect\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.706028 0.206028 0.717619 S\n0.988410 0.488410 0.282381 S\n0.206028 0.011590 0.717620 S\n0.511590 0.706028 0.717619 S\n0.293972 0.793972 0.282381 S\n0.793972 0.988410 0.282381 S\n0.488410 0.293972 0.282381 S\n0.011590 0.511590 0.717620 S\n",
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"volume": 327.14716007197984,
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{
"id": "jvasp-40662",
"created_at": "2022-09-04T14:37:43.818768Z",
"updated_at": "2022-09-04T14:37:43.818782Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 5.257952 0.091964\n6.102117 0.000000 0.000000\n0.000000 -4.462727 -9.510393\nLi Mn P O\n4 4 4 16\ndirect\n0.094198 0.359091 -0.071753 Li\n0.905802 0.859091 0.571753 Li\n0.094197 0.140910 0.428247 Li\n0.905802 0.640910 0.071753 Li\n0.552588 0.389825 0.331054 Mn\n0.447412 0.889825 0.168947 Mn\n0.552587 0.110176 0.831054 Mn\n0.447411 0.610176 0.668946 Mn\n0.105309 0.651302 0.366310 P\n0.894690 0.151302 0.133690 P\n0.105309 0.848698 0.866310 P\n0.894690 0.348698 0.633690 P\n0.215176 0.437528 0.452658 O\n0.190776 0.839632 0.476106 O\n0.809224 0.339632 0.023894 O\n0.784824 0.937528 0.047343 O\n0.778827 0.646097 0.272224 O\n0.752560 0.165158 0.236924 O\n0.247439 0.834843 0.763076 O\n0.247440 0.665158 0.263076 O\n0.215176 0.062472 0.952657 O\n0.190776 0.660369 -0.023894 O\n0.809223 0.160369 0.523894 O\n0.784823 0.562472 0.547343 O\n0.752559 0.334842 0.736924 O\n0.221172 0.146097 0.227777 O\n0.221172 0.353903 0.727776 O\n0.778827 0.853903 0.772224 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
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"created_at": "2022-09-04T14:37:55.941431Z",
"updated_at": "2022-09-04T14:37:55.941443Z",
"structure_string": "Li1 V1 B1 O4\n1.0\n3.994033 -0.035106 -2.695924\n-1.147165 3.825904 -2.695924\n0.026364 0.035106 4.818673\nLi V B O\n1 1 1 4\ndirect\n0.500000 0.499999 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.250000 0.749999 0.500000 B\n0.159204 0.697122 0.122210 O\n0.963004 0.840794 0.537917 O\n0.574912 0.036995 0.877790 O\n0.302877 0.425086 0.462083 O\n",
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"formula_full": "Li1 V1 B1 O4",
"formula_reduced": "LiVBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.7731615404761905,
"spacegroup": 82
}
]
}