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{
"id": "jvasp-112455",
"created_at": "2022-09-04T14:38:40.717901Z",
"updated_at": "2022-09-04T14:38:40.717919Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n6.041565 -0.001021 0.067901\n3.083696 5.195318 0.067901\n0.057299 0.032616 9.952341\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.663106 0.663106 0.898251 Li\n0.012211 0.012212 0.995985 Li\n0.008044 0.008044 0.496593 Li\n0.330913 0.330913 0.390720 Li\n0.832313 0.339133 0.216277 Ti\n0.339134 0.832313 0.216277 Ti\n0.162042 0.162043 0.721345 Ti\n0.672808 0.672808 0.496368 Mn\n0.336208 0.336208 0.002922 Mn\n0.185046 0.643230 0.710580 Nb\n0.833090 0.833090 0.214233 Nb\n0.643230 0.185046 0.710580 Nb\n0.160456 0.160456 0.107082 O\n0.690430 0.163522 0.102588 O\n0.313008 0.313009 0.593263 O\n0.026761 0.476831 0.826933 O\n0.476830 0.026762 0.826933 O\n0.844521 0.844521 0.593967 O\n0.511085 0.969197 0.330557 O\n0.517646 0.517646 0.325901 O\n0.318545 0.838520 0.604004 O\n-0.000391 -0.000390 0.816590 O\n0.003400 0.003401 0.317348 O\n0.667848 0.667847 0.104165 O\n0.481923 0.481924 0.851193 O\n0.838520 0.318545 0.604004 O\n0.969198 0.511085 0.330557 O\n0.163522 0.690430 0.102588 O\n",
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{
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"structure_string": "Na1 Sr2 La1 Ti4 O12\n1.0\n5.504401 0.000000 0.000000\n0.000000 5.504401 0.000000\n0.000000 0.000000 7.884874\nNa Sr La Ti O\n1 2 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.247722 Ti\n0.500000 0.000000 0.752277 Ti\n0.500000 0.000000 0.247722 Ti\n0.000000 0.500000 0.752277 Ti\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.718823 0.281176 0.751265 O\n0.208669 0.791331 0.245042 O\n0.281176 0.718823 0.751265 O\n0.718823 0.718823 0.248734 O\n0.791331 0.791331 0.754958 O\n0.281176 0.281176 0.248734 O\n0.500000 0.000000 0.000000 O\n0.208669 0.208669 0.754958 O\n0.791331 0.208669 0.245042 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 20,
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{
"id": "jvasp-111741",
"created_at": "2022-09-04T14:38:40.871338Z",
"updated_at": "2022-09-04T14:38:40.871366Z",
"structure_string": "La1 Ta2 Cu1 Br1 O7\n1.0\n3.917052 0.000000 -0.000000\n0.000000 3.917052 -0.000000\n0.000000 0.000000 11.774711\nLa Ta Cu Br O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.190586 Ta\n0.000000 0.000000 0.809414 Ta\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.154215 O\n0.000000 0.500000 0.845785 O\n0.500000 0.000000 0.154215 O\n0.500000 0.000000 0.845785 O\n0.000000 0.000000 0.343570 O\n0.000000 0.000000 0.656429 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
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{
"id": "jvasp-112698",
"created_at": "2022-09-04T14:38:41.774240Z",
"updated_at": "2022-09-04T14:38:41.774269Z",
"structure_string": "Ca3 Mg2 Fe1 C6 O18\n1.0\n4.845328 -0.003600 -0.007498\n-2.420066 5.386620 -1.022657\n0.015407 0.058882 12.384681\nCa Mg Fe C O\n3 2 1 6 18\ndirect\n0.661167 0.831896 0.831559 Ca\n0.338830 0.168103 0.168437 Ca\n-0.000002 0.500000 0.499998 Ca\n0.666590 0.834122 0.333586 Mg\n0.333407 0.165878 0.666410 Mg\n-0.000002 0.500000 -0.000002 Fe\n0.009560 0.518664 0.248927 C\n0.340610 0.184707 0.913633 C\n0.676980 0.851474 0.580794 C\n0.323018 0.148526 0.419202 C\n0.659387 0.815292 0.086363 C\n0.990437 0.481336 0.751069 C\n0.209181 0.601512 0.332091 O\n0.749290 0.530041 0.259742 O\n0.066753 0.415011 0.155947 O\n0.408806 0.094179 0.820151 O\n0.735080 0.754966 0.486556 O\n0.532885 0.264911 0.999113 O\n0.876336 0.930859 0.663853 O\n0.924961 0.812140 0.077236 O\n0.467113 0.735087 0.000883 O\n0.585006 0.140336 0.406846 O\n0.933244 0.584989 0.844050 O\n0.264917 0.245034 0.513440 O\n0.591192 0.905821 0.179846 O\n0.414992 0.859665 0.593150 O\n0.790816 0.398489 0.667906 O\n0.123661 0.069141 0.336144 O\n0.250708 0.469959 0.740254 O\n0.075036 0.187860 0.922760 O\n",
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{
"id": "jvasp-26276",
"created_at": "2022-09-04T14:38:35.639584Z",
"updated_at": "2022-09-04T14:38:35.639611Z",
"structure_string": "Mn2 Ga2 H8 O4 F10\n1.0\n5.809553 -0.000000 2.984989\n1.858878 6.230777 3.528082\n-0.128750 -0.018526 7.396515\nMn Ga H O F\n2 2 8 4 10\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500001 Ga\n0.500000 0.500000 -0.000000 Ga\n0.290562 0.489130 0.697599 H\n0.977291 0.010869 0.802402 H\n0.290562 0.697599 0.489131 H\n0.977291 0.802402 0.010869 H\n0.709438 0.510870 0.302401 H\n0.022709 0.989131 0.197598 H\n0.022709 0.197598 0.989131 H\n0.709438 0.302401 0.510870 H\n0.873031 0.928802 0.928802 O\n0.230634 0.571198 0.571198 O\n0.126969 0.071198 0.071198 O\n0.769366 0.428802 0.428802 O\n0.577620 0.658878 0.089801 F\n0.433160 0.750000 0.750000 F\n0.173700 0.589801 0.158877 F\n0.422380 0.910199 0.341123 F\n0.173700 0.158877 0.589801 F\n0.422380 0.341122 0.910200 F\n0.826299 0.410199 0.841123 F\n0.577620 0.089801 0.658878 F\n0.826299 0.841123 0.410199 F\n0.566839 0.250000 0.250000 F\n",
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{
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"created_at": "2022-09-04T14:38:31.521207Z",
"updated_at": "2022-09-04T14:38:31.521228Z",
"structure_string": "Li2 Pr4 C4 N8 F6\n1.0\n6.594394 0.000000 0.000000\n-3.297197 5.278673 -2.481479\n0.000000 0.015921 8.535882\nLi Pr C N F\n2 4 4 8 6\ndirect\n0.905134 -0.000000 0.750000 Li\n0.094865 -0.000000 0.250000 Li\n0.290577 0.572966 0.667852 Pr\n0.709422 0.427033 0.332147 Pr\n0.717610 0.427033 0.832147 Pr\n0.282389 0.572966 0.167853 Pr\n0.274109 0.047826 0.952974 C\n0.773715 0.047826 0.452974 C\n0.226283 0.952173 0.547025 C\n0.725889 0.952173 0.047025 C\n0.712084 0.827250 0.366966 N\n0.163372 0.727351 0.463662 N\n0.884834 0.172750 0.133033 N\n0.836627 0.272648 0.536338 N\n0.287915 0.172750 0.633033 N\n0.563977 0.727351 0.963662 N\n0.436022 0.272648 0.036338 N\n0.115165 0.827249 0.866966 N\n0.307182 0.370456 0.365377 F\n0.393884 -0.000000 0.250000 F\n0.692816 0.629543 0.634623 F\n0.606115 -0.000000 0.750000 F\n0.936725 0.629543 0.134623 F\n0.063273 0.370456 0.865377 F\n",
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{
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"created_at": "2022-09-04T14:38:34.979788Z",
"updated_at": "2022-09-04T14:38:34.979815Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.353544 -0.000002 0.000005\n-1.676773 2.904235 0.000009\n0.000061 0.000149 37.882285\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333357 0.666717 0.707742 Te\n0.333356 0.666709 0.607242 Te\n0.333316 0.666627 0.093934 Mo\n0.333318 0.666636 0.469611 W\n0.666679 0.333361 0.281809 W\n0.666688 0.333380 0.657595 W\n0.666641 0.333281 0.050206 Se\n0.666639 0.333280 0.425396 Se\n0.666649 0.333297 0.137878 Se\n0.666647 0.333293 0.513761 Se\n0.333359 0.666716 0.322066 S\n0.333348 0.666701 0.241510 S\n",
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],
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{
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"created_at": "2022-09-04T14:38:45.445295Z",
"updated_at": "2022-09-04T14:38:45.445323Z",
"structure_string": "Sr4 La2 Mn2 Co2 O14\n1.0\n5.423343 -0.002845 0.000209\n0.004811 10.011457 2.706499\n-0.000168 0.002919 5.423418\nSr La Mn Co O\n4 2 2 2 14\ndirect\n0.000036 0.002204 0.498810 Sr\n0.500068 0.002204 0.998915 Sr\n0.000040 0.363329 0.318211 Sr\n0.500036 0.363328 0.818415 Sr\n0.499962 0.637028 0.182023 La\n0.999610 0.637028 0.681235 La\n0.500039 0.192377 0.403831 Mn\n0.000064 0.192377 0.903735 Mn\n0.000001 0.810820 0.094537 Co\n0.499939 0.810820 0.594682 Co\n0.250066 0.193754 0.153077 O\n0.750065 0.193957 0.652978 O\n0.249964 0.799131 0.850447 O\n0.749958 0.799720 0.350154 O\n0.249917 0.799564 0.350287 O\n0.749921 0.799281 0.850432 O\n0.500165 0.609685 0.694674 O\n0.499919 0.002385 0.499257 O\n0.000017 0.395612 0.802322 O\n0.500067 0.395612 0.302022 O\n0.750063 0.193699 0.153108 O\n0.999806 0.609684 0.195663 O\n0.000205 0.002385 0.998248 O\n0.250062 0.194017 0.652948 O\n",
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{
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"created_at": "2022-09-04T14:38:46.001415Z",
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"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.793963 -0.168261 0.006898\n-0.186947 5.247021 -1.983614\n0.040376 -0.914026 8.851985\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.062821 0.078700 0.370604 Li\n0.581344 0.399713 0.604591 Li\n0.512567 0.511174 0.013062 Fe\n0.011816 -0.013883 0.975367 Fe\n0.589787 0.160288 0.211930 P\n0.082978 0.348118 0.773187 P\n0.007736 0.557365 0.213485 H\n0.493499 0.805475 0.807998 H\n0.657889 -0.021717 0.732486 H\n0.253516 0.630890 0.340164 H\n0.210839 0.643658 0.880936 O\n0.270083 0.153314 0.202042 O\n0.760490 0.332397 0.778318 O\n0.710341 0.263303 0.388734 O\n0.197163 0.241328 0.596882 O\n0.668447 0.817437 0.750979 O\n0.172506 0.688572 0.262572 O\n0.723441 0.326129 0.121556 O\n0.202034 0.202585 0.872867 O\n0.701899 0.875147 0.102237 O\n",
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{
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"created_at": "2022-09-04T14:38:34.729084Z",
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"structure_string": "Na5 Ni2 P2 C2 O14\n1.0\n6.472785 -0.000000 0.000000\n0.000000 5.084320 0.121404\n-0.000000 -0.045407 8.855976\nNa Ni P C O\n5 2 2 2 14\ndirect\n0.262732 0.240202 0.257030 Na\n0.737268 0.240202 0.257030 Na\n0.753687 0.756425 0.741540 Na\n0.246312 0.756425 0.741540 Na\n-0.000000 0.228743 0.923297 Na\n-0.000000 0.777272 0.350869 Ni\n0.500000 0.221785 0.653381 Ni\n-0.000000 0.295063 0.580915 P\n0.500000 0.707113 0.420595 P\n-0.000000 0.720185 0.067962 C\n0.500000 0.280675 0.927216 C\n-0.000000 0.600059 0.553951 O\n0.500000 0.483215 0.834289 O\n0.187562 0.217727 0.683085 O\n0.812437 0.217727 0.683085 O\n0.500000 0.849295 0.572818 O\n0.500000 0.400926 0.454424 O\n-0.000000 0.944146 0.137491 O\n0.691896 0.778604 0.323836 O\n0.308104 0.778604 0.323836 O\n-0.000000 0.507925 0.150963 O\n0.500000 0.055132 0.855880 O\n0.500000 0.294241 0.068474 O\n-0.000000 0.157425 0.428537 O\n-0.000000 0.713931 0.922912 O\n",
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{
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"structure_string": "Na1 V1 H8 N2 F6\n1.0\n5.138185 -0.000000 2.966532\n1.712728 4.844327 2.966532\n-0.000000 -0.000000 5.933065\nNa V H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 V\n0.961849 0.679384 0.679383 H\n0.679383 0.961850 0.679382 H\n0.679383 0.679384 0.961849 H\n0.038150 0.320616 0.320616 H\n0.320616 0.320616 0.038150 H\n0.679383 0.679384 0.679383 H\n0.320616 0.320616 0.320616 H\n0.320616 0.038150 0.320616 H\n0.250000 0.250000 0.250000 N\n0.749999 0.750000 0.749999 N\n0.234403 0.234403 0.765596 F\n0.765596 0.234403 0.234402 F\n0.234403 0.765598 0.765596 F\n0.234403 0.765598 0.234402 F\n0.765596 0.234403 0.765596 F\n0.765597 0.765598 0.234402 F\n",
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"id": "jvasp-26005",
"created_at": "2022-09-04T14:38:35.427338Z",
"updated_at": "2022-09-04T14:38:35.427360Z",
"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n6.479960 0.002749 -0.679921\n-0.755280 6.435795 -0.679921\n0.002444 0.002749 6.515533\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.806825 0.588755 0.949130 H\n0.411245 0.050870 0.193175 H\n0.050869 0.193174 0.411245 H\n0.193174 0.411245 0.050870 H\n0.675866 0.190629 0.819328 H\n0.190628 0.819328 0.675866 H\n0.819328 0.675866 0.190629 H\n0.324133 0.809371 0.180672 H\n0.809371 0.180672 0.324134 H\n0.180671 0.324134 0.809371 H\n0.588754 0.949130 0.806825 H\n0.949130 0.806825 0.588755 H\n0.694982 0.059391 0.878451 O\n0.878451 0.694982 0.059390 O\n0.305018 0.940609 0.121549 O\n0.940609 0.121549 0.305018 O\n0.121548 0.305018 0.940609 O\n0.059390 0.878451 0.694982 O\n0.656424 0.431075 0.741137 F\n0.431075 0.741137 0.656424 F\n0.741137 0.656424 0.431075 F\n0.343575 0.568924 0.258863 F\n0.568924 0.258863 0.343575 F\n0.258862 0.343575 0.568924 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Ti",
"density": 1.9851660085077159,
"density_atomic": 0.09567281536732383,
"volume": 271.75953691940856,
"volume_molar": 6.2945160930811355,
"formula_full": "Ti1 Mn1 H12 O6 F6",
"formula_reduced": "TiMnH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy_above_hull": 2.520441471912025,
"spacegroup": 148
}
]
}