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{
"id": "jvasp-43142",
"created_at": "2022-09-04T14:36:13.297665Z",
"updated_at": "2022-09-04T14:36:13.297691Z",
"structure_string": "Li2 V6 O16\n1.0\n0.000000 6.789857 0.101427\n3.591349 0.000000 0.000000\n0.000000 -3.308734 -12.024471\nLi V O\n2 6 16\ndirect\n0.535680 0.500000 0.959104 Li\n0.318131 0.500000 0.695476 Li\n0.278611 0.500000 0.198869 V\n0.707586 0.000000 0.540804 V\n0.130618 0.500000 0.928857 V\n0.879463 0.000000 0.076174 V\n0.322978 0.500000 0.448950 V\n0.741045 0.000000 0.798137 V\n0.415650 0.000000 0.447287 O\n0.496635 0.000000 0.724338 O\n0.150426 0.500000 0.315081 O\n0.953023 0.500000 0.062234 O\n0.192427 0.500000 0.540510 O\n0.258694 0.500000 0.833522 O\n0.764629 0.000000 0.172205 O\n0.512246 0.500000 0.274689 O\n0.048225 0.000000 0.926214 O\n0.865822 0.000000 0.685186 O\n0.668375 0.000000 0.948922 O\n0.617199 0.500000 0.544138 O\n0.335949 0.500000 0.047997 O\n0.194808 0.000000 0.168554 O\n0.855083 0.000000 0.461245 O\n0.808546 0.500000 0.829406 O\n",
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{
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"updated_at": "2022-09-04T14:36:13.317824Z",
"structure_string": "Li4 Mn3 Sb1 P4 O16\n1.0\n0.000000 4.741148 0.112594\n6.192952 0.000000 0.000000\n0.000000 -0.521391 -11.058572\nLi Mn Sb P O\n4 3 1 4 16\ndirect\n0.018137 0.256619 0.987636 Li\n0.018137 0.743380 0.987636 Li\n0.463791 0.759581 0.519720 Li\n0.463791 0.240419 0.519720 Li\n0.015566 0.000000 0.724391 Mn\n0.527797 0.000000 0.191286 Mn\n0.524086 0.500000 0.788514 Mn\n0.968914 0.500000 0.289736 Sb\n0.902980 0.000000 0.426285 P\n0.599700 0.000000 0.901783 P\n0.443454 0.500000 0.069954 P\n0.051025 0.500000 0.608986 P\n0.772539 0.806439 0.348666 O\n0.727506 0.500000 0.607239 O\n0.765254 0.500000 0.059256 O\n0.720933 0.198971 0.834595 O\n0.720933 0.801028 0.834595 O\n0.748924 0.000000 0.032050 O\n0.283331 0.500000 0.941210 O\n0.194148 0.299565 0.672991 O\n0.337444 0.291527 0.133344 O\n0.276385 0.000000 0.898396 O\n0.223947 0.000000 0.438321 O\n0.194148 0.700434 0.672991 O\n0.772539 0.193561 0.348666 O\n0.158836 0.500000 0.478391 O\n0.337444 0.708473 0.133344 O\n0.768314 0.000000 0.550306 O\n",
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],
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"density_atomic": 0.0863305088818491,
"volume": 324.3349351539265,
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"formula_full": "Li4 Mn3 Sb1 P4 O16",
"formula_reduced": "Li4Mn3Sb(PO4)4",
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"spacegroup": 6
},
{
"id": "jvasp-108162",
"created_at": "2022-09-04T14:36:13.549727Z",
"updated_at": "2022-09-04T14:36:13.549743Z",
"structure_string": "Al2 Zn1 Se2 S2\n1.0\n3.775075 -0.000000 0.000000\n0.000000 6.293460 0.057181\n-0.000000 0.010316 6.842558\nAl Zn Se S\n2 1 2 2\ndirect\n0.500001 0.528462 0.170979 Al\n0.500001 0.966001 0.850545 Al\n-0.000000 0.519794 0.648589 Zn\n0.500001 0.364877 0.842020 Se\n-0.000000 0.352954 0.327680 Se\n-0.000000 0.890727 0.665861 S\n0.500001 0.877187 0.160976 S\n",
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"elements": [
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"density_atomic": 0.043059644617858925,
"volume": 162.56520605599147,
"volume_molar": 13.985579336394071,
"formula_full": "Al2 Zn1 Se2 S2",
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"formula_anonymous": "AB2C2D2",
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{
"id": "jvasp-106103",
"created_at": "2022-09-04T14:36:14.130812Z",
"updated_at": "2022-09-04T14:36:14.130839Z",
"structure_string": "Cr3 Ni1 P4\n1.0\n3.119801 0.000000 0.000000\n0.000000 5.351394 0.008237\n0.000000 -0.000877 5.970395\nCr Ni P\n3 1 4\ndirect\n0.000000 0.007226 0.808136 Cr\n0.500000 0.493730 0.292392 Cr\n0.500000 0.995007 0.198455 Cr\n0.000000 0.505519 0.696054 Ni\n0.000000 0.699099 0.070074 P\n0.000000 0.187936 0.437068 P\n0.500000 0.303426 0.930216 P\n0.500000 0.808053 0.567613 P\n",
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"elements": [
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"volume": 99.67746475927677,
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"formula_full": "Cr3 Ni1 P4",
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"formula_anonymous": "AB3C4",
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},
{
"id": "jvasp-43144",
"created_at": "2022-09-04T14:36:15.217323Z",
"updated_at": "2022-09-04T14:36:15.217337Z",
"structure_string": "Fe1 Ni3 P4 O16\n1.0\n0.000000 4.681829 -0.011852\n5.668202 0.000000 0.000000\n0.000000 0.017879 -9.601153\nFe Ni P O\n1 3 4 16\ndirect\n0.065478 0.000000 0.272591 Fe\n0.935543 0.500000 0.729065 Ni\n0.566287 0.500000 0.226155 Ni\n0.432815 0.000000 0.771932 Ni\n0.886238 0.000000 0.593012 P\n0.619558 0.000000 0.083954 P\n0.385068 0.500000 0.910564 P\n0.109974 0.500000 0.413312 P\n0.265604 0.711548 0.336345 O\n0.210067 0.000000 0.610194 O\n0.297986 0.000000 0.112428 O\n0.226432 0.287640 0.836392 O\n0.226432 0.712360 0.836392 O\n0.322922 0.500000 0.067235 O\n0.679098 0.000000 0.927989 O\n0.787950 0.500000 0.391106 O\n0.772325 0.211352 0.160293 O\n0.709351 0.500000 0.891011 O\n0.265604 0.288451 0.336345 O\n0.727716 0.786574 0.664815 O\n0.727716 0.213425 0.664815 O\n0.830860 0.000000 0.434854 O\n0.772325 0.788648 0.160293 O\n0.176656 0.500000 0.568900 O\n",
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"elements": [
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],
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"density": 3.9873459644121945,
"density_atomic": 0.09419525630017347,
"volume": 254.78990070921225,
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"formula_full": "Fe1 Ni3 P4 O16",
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"formula_anonymous": "AB3C4D16",
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"spacegroup": 6
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{
"id": "jvasp-91584",
"created_at": "2022-09-04T14:36:15.931072Z",
"updated_at": "2022-09-04T14:36:15.931101Z",
"structure_string": "Ga1 Si3 C3 N1\n1.0\n0.000000 -3.114638 0.000000\n-5.115212 0.000000 -0.021115\n0.001534 0.000000 -5.404853\nGa Si C N\n1 3 3 1\ndirect\n0.500000 0.509001 0.837281 Ga\n0.000000 0.008151 0.662689 Si\n0.000000 0.497601 0.334809 Si\n0.500000 0.001371 0.168873 Si\n0.500000 0.903937 0.830467 C\n0.500000 0.370617 0.184721 C\n0.000000 0.871649 0.335422 C\n0.000000 0.365774 0.645734 N\n",
"nsites": 8,
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],
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"density": 3.9342559550476133,
"density_atomic": 0.0929039920648398,
"volume": 86.11040087940052,
"volume_molar": 6.482111937447221,
"formula_full": "Ga1 Si3 C3 N1",
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"formula_anonymous": "ABC3D3",
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"spacegroup": 6
},
{
"id": "jvasp-94954",
"created_at": "2022-09-04T14:36:18.801134Z",
"updated_at": "2022-09-04T14:36:18.801162Z",
"structure_string": "Sr1 Er2 O4\n1.0\n3.229548 0.000000 0.000000\n0.000000 5.828297 -0.116501\n0.000000 -0.104988 7.246649\nSr Er O\n1 2 4\ndirect\n0.250000 0.581439 0.856728 Sr\n0.750000 0.550880 0.354774 Er\n0.750000 0.041199 0.139846 Er\n0.250000 0.822331 0.256755 O\n0.250000 0.323164 0.154250 O\n0.250000 0.492020 0.538349 O\n0.750000 0.862186 0.895900 O\n",
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"formula_full": "Sr1 Er2 O4",
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"spacegroup": 6
},
{
"id": "jvasp-43180",
"created_at": "2022-09-04T14:36:19.236025Z",
"updated_at": "2022-09-04T14:36:19.236053Z",
"structure_string": "Cr3 Ni1 P4 O16\n1.0\n0.000000 4.694010 -0.004418\n5.634675 0.000000 0.000000\n0.000000 -0.039537 -9.736942\nCr Ni P O\n3 1 4 16\ndirect\n0.448940 0.500000 0.229408 Cr\n0.557339 0.000000 0.769497 Cr\n0.945789 0.000000 0.267685 Cr\n0.060331 0.500000 0.730978 Ni\n0.125953 0.000000 0.588505 P\n0.383261 0.000000 0.084592 P\n0.603542 0.500000 0.913335 P\n0.886155 0.500000 0.413580 P\n0.731113 0.288382 0.332578 O\n0.806878 0.000000 0.616100 O\n0.703006 0.000000 0.108685 O\n0.750912 0.716777 0.837787 O\n0.750912 0.283224 0.837787 O\n0.681704 0.500000 0.066711 O\n0.313661 0.000000 0.932366 O\n0.205350 0.500000 0.385801 O\n0.230739 0.788325 0.164158 O\n0.283536 0.500000 0.897452 O\n0.731113 0.711618 0.332578 O\n0.285669 0.209883 0.664055 O\n0.285669 0.790118 0.664055 O\n0.177540 0.000000 0.434117 O\n0.230739 0.211676 0.164158 O\n0.820137 0.500000 0.564031 O\n",
"nsites": 24,
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{
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"created_at": "2022-09-04T14:36:19.702733Z",
"updated_at": "2022-09-04T14:36:19.702760Z",
"structure_string": "Li1 Ti4 O8\n1.0\n0.000000 4.995609 0.009765\n2.973636 0.000000 0.000000\n0.000000 -0.204242 -9.627904\nLi Ti O\n1 4 8\ndirect\n0.068200 0.500001 0.541150 Li\n0.952480 0.000000 0.137288 Ti\n0.541722 0.000000 0.642886 Ti\n0.465638 0.500001 0.355190 Ti\n0.050023 0.500001 0.868735 Ti\n0.837824 0.000000 0.770016 O\n0.802176 0.500001 0.030971 O\n0.700395 0.500001 0.531699 O\n0.669737 0.000000 0.272140 O\n0.316341 0.500001 0.717478 O\n0.286019 0.000000 0.468545 O\n0.206198 0.000000 0.966619 O\n0.164249 0.500001 0.227779 O\n",
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"formula_full": "Li1 Ti4 O8",
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{
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"created_at": "2022-09-04T14:36:20.069392Z",
"updated_at": "2022-09-04T14:36:20.069415Z",
"structure_string": "Sr1 Er2 O4\n1.0\n3.378345 0.000000 0.000000\n0.000000 5.766063 -1.996911\n0.000000 -1.027677 5.833685\nSr Er O\n1 2 4\ndirect\n0.250000 0.771601 0.035299 Sr\n0.749999 0.372421 0.305706 Er\n0.250000 0.039816 0.694997 Er\n0.250000 0.397497 0.049209 O\n0.749999 0.059100 0.436656 O\n0.250000 0.602490 0.559983 O\n0.749999 0.003608 0.930021 O\n",
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"formula_full": "Sr1 Er2 O4",
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{
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"created_at": "2022-09-04T14:36:22.337959Z",
"updated_at": "2022-09-04T14:36:22.337985Z",
"structure_string": "Mn3 V1 P4\n1.0\n3.189277 0.000000 0.000000\n0.000000 5.326674 0.018406\n0.000000 -0.001591 5.930935\nMn V P\n3 1 4\ndirect\n0.500001 0.002258 0.196337 Mn\n0.000000 0.495221 0.693182 Mn\n0.000000 0.994365 0.802858 Mn\n0.500001 0.507301 0.305070 V\n0.500001 0.695036 0.924315 P\n0.500001 0.191951 0.577301 P\n0.000000 0.299158 0.066534 P\n0.000000 0.814709 0.434409 P\n",
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"volume": 100.75623392492241,
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"formula_full": "Mn3 V1 P4",
"formula_reduced": "Mn3VP4",
"formula_anonymous": "AB3C4",
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"spacegroup": 6
},
{
"id": "jvasp-99664",
"created_at": "2022-09-04T14:36:31.250604Z",
"updated_at": "2022-09-04T14:36:31.250620Z",
"structure_string": "Na3 Al1 Si1 Te4\n1.0\n4.124676 0.255482 1.306255\n1.687279 9.072475 7.218391\n1.367083 2.454013 9.537767\nNa Al Si Te\n3 1 1 4\ndirect\n0.042667 0.577773 0.073955 Na\n0.246325 0.281222 0.666148 Na\n0.541616 0.801448 0.351710 Na\n0.527086 0.922803 0.744842 Al\n0.797868 0.315912 0.080426 Si\n0.299546 0.719166 0.175947 Te\n0.018054 0.151092 0.525801 Te\n0.488388 0.264460 -0.059084 Te\n0.788455 0.716125 0.690253 Te\n",
"nsites": 9,
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"volume": 271.46547736747914,
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"formula_full": "Na3 Al1 Si1 Te4",
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"spacegroup": 6
}
]
}