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{
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"results": [
{
"id": "jvasp-26181",
"created_at": "2022-09-04T14:38:03.227341Z",
"updated_at": "2022-09-04T14:38:03.227362Z",
"structure_string": "Ca2 B5 Os3\n1.0\n3.901008 -0.000014 1.192834\n1.790937 5.217856 1.118203\n0.002498 -0.030504 6.967242\nCa B Os\n2 5 3\ndirect\n0.073545 0.558066 0.760738 Ca\n0.392356 0.441937 0.239265 Ca\n0.735313 0.500001 0.500003 B\n0.475531 0.937688 0.119673 B\n0.532893 0.062318 0.880325 B\n0.374063 0.017406 0.689677 B\n0.081143 0.982589 0.310320 B\n0.010209 0.000004 -0.000003 Os\n0.878701 0.136063 0.597885 Os\n0.612649 0.863937 0.402110 Os\n",
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{
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"structure_string": "Li1 Co2 P2 O8\n1.0\n2.364017 1.928358 -4.047676\n-2.364017 4.482287 -0.106554\n4.726808 2.552813 3.939400\nLi Co P O\n1 2 2 8\ndirect\n0.499527 0.499527 0.000000 Li\n-0.002706 -0.002706 -0.000000 Co\n0.503622 0.503622 0.500000 Co\n0.009186 0.489903 0.746133 P\n0.489904 0.009186 0.253868 P\n0.561848 0.699578 0.257050 O\n0.187903 0.090887 0.225724 O\n0.631073 0.115198 0.066348 O\n0.131386 0.582595 0.551562 O\n0.115198 0.631072 0.933652 O\n0.582595 0.131386 0.448438 O\n0.090887 0.187902 0.774276 O\n0.699578 0.561848 0.742950 O\n",
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"formula_full": "Li1 Co2 P2 O8",
"formula_reduced": "LiCo2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 5
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{
"id": "jvasp-79146",
"created_at": "2022-09-04T14:38:03.740756Z",
"updated_at": "2022-09-04T14:38:03.740776Z",
"structure_string": "Cu2 N2\n1.0\n2.767280 0.731484 -0.150779\n0.666914 2.767224 -0.335231\n-0.250961 0.288114 5.994473\nCu N\n2 2\ndirect\n0.713870 0.666438 0.907849 Cu\n0.332928 0.286225 0.586304 Cu\n0.229848 0.791199 0.345811 N\n0.208778 0.770352 0.148288 N\n",
"nsites": 4,
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"formula_full": "Cu2 N2",
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"spacegroup": 5
},
{
"id": "jvasp-45225",
"created_at": "2022-09-04T14:38:04.152461Z",
"updated_at": "2022-09-04T14:38:04.152492Z",
"structure_string": "Li5 Fe2 Ni5 O12\n1.0\n5.001129 0.161530 -0.103021\n2.328392 4.428993 0.103021\n-0.617912 0.986597 9.490898\nLi Fe Ni O\n5 2 5 12\ndirect\n0.154159 0.671485 0.505147 Li\n0.339030 0.830882 0.996385 Li\n0.671486 0.154159 0.994853 Li\n0.830882 0.339030 0.503615 Li\n0.911054 0.911054 0.750000 Li\n0.247498 0.247498 0.750000 Fe\n0.751474 0.751474 0.250000 Fe\n0.420123 0.420123 0.250000 Ni\n0.505921 -0.001334 0.502676 Ni\n0.580691 0.580691 0.750000 Ni\n0.084173 0.084173 0.250000 Ni\n-0.001334 0.505922 0.997324 Ni\n0.782498 0.034364 0.366433 O\n0.976302 0.221750 0.866476 O\n0.221750 0.976302 0.633524 O\n0.109453 0.395481 0.365238 O\n0.395481 0.109453 0.134762 O\n0.305774 0.509167 0.865911 O\n0.509167 0.305774 0.634089 O\n0.467397 0.723404 0.364079 O\n0.723405 0.467397 0.135921 O\n0.630633 0.848620 0.872846 O\n0.848620 0.630633 0.627154 O\n0.034364 0.782498 0.133567 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.11672227010198791,
"volume": 205.61628881129218,
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"formula_full": "Li5 Fe2 Ni5 O12",
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{
"id": "jvasp-47387",
"created_at": "2022-09-04T14:38:04.107858Z",
"updated_at": "2022-09-04T14:38:04.107887Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n5.022078 0.001696 0.028799\n-2.362550 4.437314 -0.017017\n-1.046657 -1.687182 4.761235\nLi Mn O F\n4 2 4 2\ndirect\n0.411749 0.570453 0.491309 Li\n0.723573 0.259718 0.491202 Li\n0.583312 0.400381 0.990560 Li\n0.234464 0.748381 0.991553 Li\n0.096761 0.885660 0.491280 Mn\n0.902810 0.080493 0.991215 Mn\n0.272334 0.120258 0.256387 O\n0.511068 0.005778 0.743315 O\n0.862339 0.710702 0.726625 O\n0.977030 0.470814 0.238697 O\n0.182855 0.345019 0.745223 F\n0.639302 0.799946 0.238227 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.7460202612378968,
"density_atomic": 0.112967348105642,
"volume": 106.22538460208996,
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"formula_full": "Li4 Mn2 O4 F2",
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{
"id": "jvasp-46946",
"created_at": "2022-09-04T14:38:05.420913Z",
"updated_at": "2022-09-04T14:38:05.420939Z",
"structure_string": "V6 O9 F3\n1.0\n-4.518882 4.518882 2.909012\n0.134716 4.655540 -2.912392\n-4.655540 -0.134716 -2.912392\nV O F\n6 9 3\ndirect\n0.833610 0.666447 0.670503 V\n0.663977 0.363050 0.306503 V\n0.336021 0.693496 0.636950 V\n0.166389 0.329496 0.333552 V\n0.500000 0.982897 0.017103 V\n-0.000000 0.961277 0.038722 V\n-0.000000 0.692003 0.307997 O\n0.335203 0.967039 0.361387 O\n0.664797 0.638612 0.032960 O\n0.365429 0.433553 0.432356 O\n0.298494 0.902890 0.898604 O\n0.701505 0.101395 0.097110 O\n0.634570 0.567644 0.566446 O\n0.966134 0.230207 0.232882 O\n0.033865 0.767117 0.769793 O\n0.334948 0.371624 0.962347 F\n0.665052 0.037653 0.628375 F\n-0.000000 0.293595 0.706405 F\n",
"nsites": 18,
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"elements": [
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"density": 4.449309568266102,
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"volume": 189.08406418759742,
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"spacegroup": 5
},
{
"id": "jvasp-45244",
"created_at": "2022-09-04T14:38:06.297304Z",
"updated_at": "2022-09-04T14:38:06.297333Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.973055 0.141711 -0.099452\n2.298305 4.412386 0.099452\n-0.633622 1.011683 9.402109\nLi Mn O\n7 5 12\ndirect\n0.255123 0.255121 0.750000 Li\n0.170820 0.658210 0.510767 Li\n0.325065 0.846370 0.989404 Li\n0.658211 0.170818 0.989233 Li\n0.846372 0.325063 0.510597 Li\n0.744127 0.744126 0.250000 Li\n0.922828 0.922826 0.750000 Li\n0.416411 0.416410 0.250000 Mn\n0.510689 0.002753 0.508217 Mn\n0.579496 0.579494 0.750000 Mn\n0.072291 0.072290 0.250000 Mn\n0.002755 0.510688 0.991783 Mn\n0.771996 0.055051 0.370188 O\n0.940609 0.248573 0.872730 O\n0.248575 0.940608 0.627270 O\n0.154268 0.339946 0.373766 O\n0.339946 0.154268 0.126234 O\n0.299119 0.547321 0.871492 O\n0.547323 0.299118 0.628508 O\n0.427982 0.720907 0.360919 O\n0.720908 0.427981 0.139081 O\n0.648966 0.841094 0.880941 O\n0.841096 0.648964 0.619059 O\n0.055052 0.771995 0.129812 O\n",
"nsites": 24,
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],
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"density": 4.230954037635188,
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"formula_full": "Li7 Mn5 O12",
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"spacegroup": 5
},
{
"id": "jvasp-42923",
"created_at": "2022-09-04T14:38:07.381445Z",
"updated_at": "2022-09-04T14:38:07.381475Z",
"structure_string": "V6 O8 F4\n1.0\n4.633074 -0.002343 -0.020676\n-0.002343 4.633074 -0.020676\n-0.043101 -0.043101 8.933290\nV O F\n6 8 4\ndirect\n0.987627 0.958461 0.013154 V\n0.041539 0.012373 0.320178 V\n0.013841 0.986159 0.666667 V\n0.513317 0.486683 0.166667 V\n0.490904 0.540181 0.820796 V\n0.459820 0.509097 0.512536 V\n0.805953 0.194047 0.166667 O\n0.696748 0.710022 0.665646 O\n0.693483 0.685184 0.996903 O\n0.289978 0.303252 0.667686 O\n0.190518 0.808470 0.835770 O\n0.191530 0.809482 0.497562 O\n0.212410 0.787590 0.166667 O\n0.314816 0.306517 0.336432 O\n0.791972 0.197095 0.836952 F\n0.296342 0.293702 0.995921 F\n0.706298 0.703658 0.337412 F\n0.802905 0.208028 0.496380 F\n",
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],
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"volume": 191.74810625721966,
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"formula_full": "V6 O8 F4",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-120540",
"created_at": "2022-09-04T14:38:53.123337Z",
"updated_at": "2022-09-04T14:38:53.123375Z",
"structure_string": "Ca4 Al4 Si2 O14\n1.0\n7.711531 -0.000000 0.000000\n0.000000 5.060937 0.036702\n0.000000 0.047295 7.734089\nCa Al Si O\n4 4 2 14\ndirect\n0.346740 0.520894 0.927763 Ca\n0.846739 0.479106 0.072237 Ca\n0.666197 0.503547 0.602350 Ca\n0.166197 0.496453 0.397650 Ca\n0.500323 0.002088 0.256138 Al\n0.000323 0.997912 0.743861 Al\n0.141611 0.962739 0.105803 Al\n0.641611 0.037261 0.894197 Al\n0.854939 0.947431 0.393094 Si\n0.354939 0.052568 0.606905 Si\n0.641853 0.696518 0.888125 O\n0.141853 0.303481 0.111874 O\n0.165071 0.191282 0.643657 O\n0.665071 0.808718 0.356343 O\n0.832777 0.199130 0.821298 O\n0.332777 0.800869 0.178702 O\n0.982946 0.819324 0.245694 O\n0.592827 0.194227 0.090649 O\n0.917935 0.797314 0.574938 O\n0.417935 0.202686 0.425062 O\n0.856780 0.265921 0.396544 O\n0.482946 0.180676 0.754306 O\n0.092827 0.805773 0.909351 O\n0.356780 0.734079 0.603456 O\n",
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"elements": [
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],
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"density_atomic": 0.0795151342497283,
"volume": 301.82933383001875,
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"formula_full": "Ca4 Al4 Si2 O14",
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{
"id": "jvasp-111931",
"created_at": "2022-09-04T14:38:52.464187Z",
"updated_at": "2022-09-04T14:38:52.464214Z",
"structure_string": "Li2 Mn2 C2 S2 O14\n1.0\n6.748492 0.000000 0.000000\n0.000000 4.968647 0.371817\n0.000000 -0.048168 8.305137\nLi Mn C S O\n2 2 2 2 14\ndirect\n0.477584 0.798132 0.810994 Li\n0.977584 0.201868 0.189006 Li\n0.250904 0.229997 0.659383 Mn\n0.750904 0.770003 0.340617 Mn\n0.249906 0.299867 0.939010 C\n0.749906 0.700133 0.060990 C\n0.756664 0.253775 0.589555 S\n0.256664 0.746225 0.410445 S\n0.777144 0.508719 0.179331 O\n0.435128 0.794203 0.314593 O\n0.081107 0.841337 0.319937 O\n0.770142 0.122094 0.433124 O\n0.233861 0.449251 0.456457 O\n0.733861 0.550749 0.543544 O\n0.277144 0.491281 0.820669 O\n0.581107 0.158663 0.680063 O\n0.935128 0.205797 0.685408 O\n0.760736 0.939392 0.122523 O\n0.260736 0.060608 0.877478 O\n0.708976 0.660924 0.920386 O\n0.270142 0.877906 0.566877 O\n0.208976 0.339076 0.079615 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.5981063381516227,
"density_atomic": 0.07896643842539888,
"volume": 278.59937004483015,
"volume_molar": 7.626202827533158,
"formula_full": "Li2 Mn2 C2 S2 O14",
"formula_reduced": "LiMnCSO7",
"formula_anonymous": "ABCDE7",
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"spacegroup": 4
},
{
"id": "jvasp-119201",
"created_at": "2022-09-04T14:38:52.223533Z",
"updated_at": "2022-09-04T14:38:52.223552Z",
"structure_string": "Co4 P2 S6\n1.0\n5.469588 0.000000 0.000000\n0.000000 5.462325 0.018896\n0.000000 -0.013508 5.482661\nCo P S\n4 2 6\ndirect\n0.501227 0.495902 0.752092 Co\n0.001226 0.504097 0.247909 Co\n0.497696 0.998884 0.245709 Co\n0.997696 0.001115 0.754292 Co\n0.115806 0.887098 0.132496 P\n0.615806 0.112901 0.867504 P\n0.883225 0.619908 0.633080 S\n0.383224 0.380090 0.366921 S\n0.885096 0.114024 0.364109 S\n0.385096 0.885975 0.635892 S\n0.116953 0.380983 0.867130 S\n0.616953 0.619016 0.132871 S\n",
"nsites": 12,
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],
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"density": 4.967984576057791,
"density_atomic": 0.07325782160643123,
"volume": 163.80503455956617,
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"formula_full": "Co4 P2 S6",
"formula_reduced": "Co2PS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 4
},
{
"id": "jvasp-119629",
"created_at": "2022-09-04T14:38:52.162328Z",
"updated_at": "2022-09-04T14:38:52.162346Z",
"structure_string": "Nb2 Pb4 Se4 Cl2 O16\n1.0\n5.469685 0.000000 0.000000\n-0.000000 7.900971 3.179141\n0.000000 -0.098577 10.773386\nNb Pb Se Cl O\n2 4 4 2 16\ndirect\n0.479397 0.339934 0.065325 Nb\n0.979397 0.660065 0.934675 Nb\n0.947113 0.185461 0.798965 Pb\n0.447113 0.814538 0.201036 Pb\n0.984293 0.697272 0.520378 Pb\n0.484293 0.302728 0.479622 Pb\n0.494945 0.489206 0.725781 Se\n0.994945 0.510794 0.274220 Se\n0.481854 0.880597 0.798006 Se\n0.981853 0.119402 0.201995 Se\n0.005206 0.133639 0.541206 Cl\n0.505206 0.866361 0.458794 Cl\n0.234303 0.422414 0.668081 O\n0.794390 0.463162 0.045626 O\n0.294390 0.536838 0.954374 O\n0.066067 0.681289 0.128931 O\n0.566067 0.318710 0.871070 O\n0.734303 0.577586 0.331919 O\n0.214202 0.558404 0.374694 O\n0.188711 0.175232 0.063946 O\n0.039214 0.910217 0.269279 O\n0.539213 0.089783 0.730722 O\n0.702794 0.116751 0.119608 O\n0.202795 0.883248 0.880392 O\n0.402884 0.326713 0.233058 O\n0.688711 0.824767 0.936055 O\n0.714202 0.441595 0.625307 O\n0.902884 0.673287 0.766942 O\n",
"nsites": 28,
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],
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"volume": 467.2948833705215,
"volume_molar": 10.050412728875228,
"formula_full": "Nb2 Pb4 Se4 Cl2 O16",
"formula_reduced": "NbPb2Se2ClO8",
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"spacegroup": 4
}
]
}