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{
"id": "jvasp-101368",
"created_at": "2022-09-04T14:37:46.986544Z",
"updated_at": "2022-09-04T14:37:46.986578Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n5.180137 -0.000000 -0.000000\n-2.590068 4.486131 -0.000000\n-0.000000 0.000000 8.835129\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.752241 K\n0.000000 0.000000 0.252241 K\n0.333333 0.666667 0.059350 Al\n0.666667 0.333333 0.559350 Al\n0.666667 0.333333 0.942054 Si\n0.333333 0.666667 0.442054 Si\n0.666667 0.333333 0.757308 O\n0.333333 0.666667 0.257308 O\n0.372794 0.387673 0.500016 O\n0.612327 0.985121 0.500016 O\n0.014878 0.627206 0.500016 O\n0.387673 0.372794 0.000016 O\n0.627206 0.014879 0.000016 O\n0.985122 0.612327 0.000016 O\n",
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{
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{
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"structure_string": "Li4 Mg4 P4 O16\n1.0\n4.705183 -0.000000 0.000000\n0.000000 5.913614 0.000000\n0.000000 0.000000 10.169455\nLi Mg P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.018774 0.749999 0.277308 Mg\n0.981225 0.250000 0.722691 Mg\n0.481226 0.749999 0.777308 Mg\n0.518774 0.250000 0.222691 Mg\n0.583279 0.749999 0.093844 P\n0.916720 0.749999 0.593844 P\n0.416720 0.250000 0.906156 P\n0.083279 0.250000 0.406156 P\n0.297859 0.250000 0.048322 O\n0.702140 0.749999 0.951677 O\n0.242454 0.749999 0.599818 O\n0.797858 0.749999 0.451678 O\n0.757545 0.250000 0.400182 O\n0.257545 0.749999 0.099818 O\n0.221396 0.042752 0.334542 O\n0.221396 0.457248 0.334542 O\n0.742454 0.250000 0.900182 O\n0.278603 0.042752 0.834542 O\n0.778603 0.957248 0.665457 O\n0.721396 0.542751 0.165458 O\n0.202141 0.250000 0.548322 O\n0.778603 0.542751 0.665457 O\n0.278603 0.457248 0.834542 O\n0.721396 0.957248 0.165458 O\n",
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{
"id": "jvasp-56686",
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"updated_at": "2022-09-04T14:37:54.441179Z",
"structure_string": "Tb4 Mo4 O16 F4\n1.0\n0.000000 5.235182 0.002834\n12.351005 0.000000 0.000000\n0.000000 -2.622575 -6.174311\nTb Mo O F\n4 4 16 4\ndirect\n0.638780 0.551344 0.299900 Tb\n0.361220 0.448657 0.700100 Tb\n0.638781 0.948657 0.799900 Tb\n0.361220 0.051343 0.200100 Tb\n0.076504 0.143830 0.628894 Mo\n0.076503 0.356170 0.128894 Mo\n0.923497 0.856171 0.371106 Mo\n0.923497 0.643830 0.871106 Mo\n0.306440 0.434173 0.038311 O\n0.238340 0.654297 0.092491 O\n0.189756 0.276953 0.706194 O\n0.693560 0.934173 0.461690 O\n0.995129 0.930559 0.164342 O\n0.995130 0.569441 0.664342 O\n0.238340 0.845704 0.592491 O\n0.693560 0.565827 0.961690 O\n0.810245 0.723048 0.293806 O\n0.761660 0.154297 0.407510 O\n0.189755 0.223048 0.206195 O\n0.810245 0.776953 0.793806 O\n0.306441 0.065827 0.538311 O\n0.761661 0.345704 0.907509 O\n0.004871 0.430559 0.335659 O\n0.004871 0.069441 0.835659 O\n0.451652 0.900276 0.036116 F\n0.548348 0.400276 0.463884 F\n0.548349 0.099724 0.963884 F\n0.451653 0.599724 0.536116 F\n",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.788244 -0.000000 0.000000\n-0.000000 5.866226 0.000000\n0.000000 0.000000 10.123990\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.990234 0.250000 0.726231 Fe\n0.509765 0.250000 0.226231 Fe\n0.490234 0.750000 0.773769 Fe\n0.009766 0.750000 0.273769 Fe\n0.059366 0.250000 0.407104 Si\n0.440633 0.250000 0.907104 Si\n0.559366 0.750000 0.092896 Si\n0.940633 0.750000 0.592896 Si\n0.215764 0.033470 0.329936 O\n0.215764 0.466530 0.329936 O\n0.284235 0.033470 0.829936 O\n0.284235 0.466530 0.829936 O\n0.279288 0.750000 0.600085 O\n0.810111 0.750000 0.442458 O\n0.189888 0.250000 0.557542 O\n0.779287 0.250000 0.899915 O\n0.784235 0.533470 0.670064 O\n0.784235 0.966531 0.670064 O\n0.715764 0.533470 0.170064 O\n0.715764 0.966531 0.170064 O\n0.220712 0.750000 0.100085 O\n0.310112 0.250000 0.057542 O\n0.720712 0.250000 0.399915 O\n0.689888 0.750000 0.942458 O\n",
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{
"id": "jvasp-109734",
"created_at": "2022-09-04T14:38:12.872620Z",
"updated_at": "2022-09-04T14:38:12.872648Z",
"structure_string": "In1 Cu1 Ge1 S4\n1.0\n5.026793 0.043496 -4.028562\n-1.132208 4.897820 -4.028562\n-0.034282 -0.043496 6.441799\nIn Cu Ge S\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ge\n0.373916 0.369749 0.469804 S\n0.899944 0.904113 0.530196 S\n0.630250 0.100056 0.004168 S\n0.095888 0.626083 0.995832 S\n",
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{
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"created_at": "2022-09-04T14:38:28.581679Z",
"updated_at": "2022-09-04T14:38:28.581703Z",
"structure_string": "Ho4 Mo4 O16 F4\n1.0\n0.000000 5.201656 -0.000247\n12.270368 0.000000 0.000000\n0.000000 -2.620497 -6.117880\nHo Mo O F\n4 4 16 4\ndirect\n0.360984 0.050798 0.199850 Ho\n0.360984 0.449202 0.699850 Ho\n0.639017 0.949202 0.800150 Ho\n0.639017 0.550798 0.300150 Ho\n0.923131 0.855921 0.371158 Mo\n0.923130 0.644080 0.871158 Mo\n0.076870 0.355921 0.128843 Mo\n0.076870 0.144079 0.628843 Mo\n0.240264 0.654321 0.094831 O\n0.759737 0.154320 0.405170 O\n0.308153 0.434564 0.037630 O\n0.691848 0.934564 0.462370 O\n0.003203 0.430741 0.336657 O\n0.691848 0.565436 0.962370 O\n0.240264 0.845680 0.594831 O\n0.810143 0.778318 0.794343 O\n0.996798 0.930741 0.163343 O\n0.759736 0.345680 0.905170 O\n0.308152 0.065436 0.537630 O\n0.189858 0.221682 0.205658 O\n0.810143 0.721682 0.294343 O\n0.189857 0.278318 0.705658 O\n0.003203 0.069259 0.836657 O\n0.996798 0.569259 0.663343 O\n0.453820 0.900406 0.036402 F\n0.546181 0.400406 0.463599 F\n0.453819 0.599595 0.536402 F\n0.546181 0.099595 0.963599 F\n",
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{
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"created_at": "2022-09-04T14:38:07.045772Z",
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"structure_string": "Li2 V2 Co2 O8\n1.0\n-4.118552 4.111195 -0.023165\n4.118552 -0.023165 4.111195\n4.118552 4.111195 -0.023165\nLi V Co O\n2 2 2 8\ndirect\n0.500000 0.000001 0.000000 Li\n0.500002 0.500002 0.500000 Li\n0.122900 0.250001 0.127101 V\n0.877104 0.750003 0.872899 V\n0.500001 0.000001 0.500000 Co\n0.000001 0.500001 0.500000 Co\n0.757424 0.009003 0.251578 O\n0.753416 0.499137 0.247451 O\n0.246586 -0.000864 0.254277 O\n0.239421 0.490999 0.251577 O\n0.760583 0.509004 0.748422 O\n0.753416 0.000867 0.745723 O\n0.246588 0.500867 0.752549 O\n0.242579 0.991000 0.748422 O\n",
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{
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"created_at": "2022-09-04T14:38:19.570129Z",
"updated_at": "2022-09-04T14:38:19.570149Z",
"structure_string": "Na4 Tm4 Ge4 O16\n1.0\n5.280856 0.000000 0.000000\n-0.000000 6.376611 0.000000\n0.000000 0.000000 11.349010\nNa Tm Ge O\n4 4 4 16\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.995841 0.750000 0.776307 Tm\n0.495841 0.250000 0.723693 Tm\n0.004159 0.250000 0.223693 Tm\n0.504160 0.750000 0.276307 Tm\n0.553347 0.750000 0.597129 Ge\n0.053346 0.250000 0.902871 Ge\n0.446654 0.250000 0.402871 Ge\n0.946655 0.750000 0.097129 Ge\n0.723317 0.250000 0.889478 O\n0.223316 0.750000 0.610522 O\n0.711537 0.538817 0.675295 O\n0.211537 0.461182 0.824705 O\n0.288463 0.038817 0.324705 O\n0.788464 0.961182 0.175295 O\n0.288463 0.461182 0.324705 O\n0.325456 0.250000 0.548189 O\n0.711537 0.961182 0.675295 O\n0.211537 0.038817 0.824705 O\n0.674545 0.750000 0.451811 O\n0.174544 0.250000 0.048189 O\n0.776684 0.250000 0.389478 O\n0.825456 0.750000 0.951811 O\n0.788464 0.538817 0.175295 O\n0.276684 0.750000 0.110522 O\n",
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"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.016560 -0.007085 -0.009346\n0.007535 5.174781 -0.000091\n0.046373 -0.000012 6.547651\nLi Co Si O\n2 2 2 8\ndirect\n0.499171 0.674867 0.758960 Li\n0.999172 0.325140 0.258970 Li\n0.995659 0.327431 0.761608 Co\n0.495639 0.672562 0.261601 Co\n0.494715 0.180041 0.508782 Si\n0.994691 0.819959 0.008800 Si\n0.058870 0.130948 0.998034 O\n0.112498 0.668725 0.805519 O\n0.628719 0.315345 0.712189 O\n0.169962 0.233468 0.519463 O\n0.558891 0.869047 0.498022 O\n0.612488 0.331255 0.305489 O\n0.128690 0.684665 0.212217 O\n0.669939 0.766540 0.019462 O\n",
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{
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"created_at": "2022-09-04T14:38:11.988557Z",
"updated_at": "2022-09-04T14:38:11.988580Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528233 0.017025 -0.000000\n-2.348746 5.004502 0.000000\n-0.000000 0.000000 7.130291\nNa Ca V O\n2 2 2 8\ndirect\n0.499999 0.499999 0.000000 Na\n0.499999 0.499999 0.500000 Na\n0.819206 0.180792 0.250000 Ca\n0.180792 0.819207 0.750000 Ca\n0.144891 0.855108 0.250000 V\n0.855107 0.144891 0.750000 V\n0.258839 0.199850 0.250000 O\n0.252518 0.747481 0.053675 O\n0.800149 0.741160 0.250000 O\n0.747480 0.252518 0.553675 O\n0.199849 0.258839 0.750000 O\n0.252518 0.747481 0.446325 O\n0.747480 0.252518 0.946325 O\n0.741159 0.800149 0.750000 O\n",
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"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
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"density": 3.5588172241472984,
"density_atomic": 0.08676842256864503,
"volume": 322.6980411894475,
"volume_molar": 6.940475096496895,
"formula_full": "Na4 Mn4 P4 O16",
"formula_reduced": "NaMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.3235836773399017,
"spacegroup": 62
}
]
}