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{
"id": "jvasp-9248",
"created_at": "2022-09-04T14:38:10.235175Z",
"updated_at": "2022-09-04T14:38:10.235205Z",
"structure_string": "Ca4 Sn4 O8\n1.0\n3.487412 -0.116992 0.204891\n1.447712 8.758904 -0.154358\n2.068566 0.173481 10.335751\nCa Sn O\n4 4 8\ndirect\n0.147447 0.145542 0.065044 Ca\n0.849352 0.882965 0.914468 Ca\n0.024630 0.206930 0.728112 Ca\n-0.027651 0.821573 0.251404 Ca\n0.648322 0.485834 0.151884 Sn\n0.123071 0.193888 0.386651 Sn\n0.873847 0.834617 0.592866 Sn\n0.348630 0.542663 0.827624 Sn\n0.849009 0.677918 0.747946 O\n0.511340 0.665801 0.272136 O\n0.485658 0.362705 0.707361 O\n0.147934 0.350577 0.231564 O\n0.243919 0.886965 0.048020 O\n0.732063 0.085044 0.292718 O\n0.752878 0.141542 0.931489 O\n0.264872 0.943458 0.686802 O\n",
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{
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"structure_string": "Li4 V2 Ni2 O8\n1.0\n5.827577 -0.175000 0.052696\n0.180033 5.827423 0.052696\n-2.967534 -2.792086 4.071314\nLi V Ni O\n4 2 2 8\ndirect\n0.000000 0.499999 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000001 Li\n0.000000 -0.000001 0.500000 V\n0.000000 0.000000 0.000000 V\n-0.000000 0.500000 0.000000 Ni\n0.500001 -0.000000 0.500000 Ni\n0.232236 0.767747 0.005285 O\n0.230554 0.236604 0.483595 O\n0.232253 0.767764 0.494717 O\n0.763396 0.769447 0.016407 O\n0.236605 0.230552 0.983594 O\n0.767748 0.232235 0.505284 O\n0.769447 0.763395 0.516406 O\n0.767765 0.232252 0.994716 O\n",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-9757",
"created_at": "2022-09-04T14:38:10.480426Z",
"updated_at": "2022-09-04T14:38:10.480444Z",
"structure_string": "Ag4 C4 S4 N4\n1.0\n5.916973 -0.155091 0.280273\n0.398587 5.905570 0.280273\n-0.004678 -0.004260 8.150753\nAg C S N\n4 4 4 4\ndirect\n0.051920 0.260893 0.094912 Ag\n0.239107 0.448080 0.405088 Ag\n0.948079 0.739108 0.905087 Ag\n0.760892 0.551920 0.594911 Ag\n0.747279 0.032569 0.379669 C\n0.467431 0.752721 0.120331 C\n0.252721 0.967431 0.620330 C\n0.532568 0.247280 0.879668 C\n0.726140 0.283281 0.285498 S\n0.273860 0.716720 0.714501 S\n0.216720 0.773860 0.214501 S\n0.783280 0.226140 0.785498 S\n0.758172 0.854291 0.448632 N\n0.354290 0.258172 0.948633 N\n0.241828 0.145709 0.551366 N\n0.645709 0.741828 0.051366 N\n",
"nsites": 16,
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],
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"density_atomic": 0.05607523376209804,
"volume": 285.33095497881993,
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"formula_full": "Ag4 C4 S4 N4",
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"spacegroup": 15
},
{
"id": "jvasp-5461",
"created_at": "2022-09-04T14:38:10.624996Z",
"updated_at": "2022-09-04T14:38:10.625013Z",
"structure_string": "Al2 Sb2 I12\n1.0\n6.896856 0.057715 2.377134\n2.925097 9.655246 1.807437\n0.096631 -0.023674 10.248752\nAl Sb I\n2 2 12\ndirect\n0.374415 0.795783 0.795782 Al\n0.625585 0.204218 0.204217 Al\n-0.000000 0.200494 0.799506 Sb\n0.000000 0.799507 0.200494 Sb\n0.066792 0.783285 0.454439 I\n0.933209 0.545561 0.216715 I\n0.933209 0.216715 0.545561 I\n0.066791 0.454439 0.783285 I\n0.533809 0.971638 0.290618 I\n0.466192 0.709382 0.028362 I\n0.466192 0.028362 0.709382 I\n0.533808 0.290618 0.971638 I\n0.018591 0.145055 0.145055 I\n0.981410 0.854945 0.854944 I\n0.442079 0.380140 0.380140 I\n0.557922 0.619860 0.619859 I\n",
"nsites": 16,
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],
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"formula_full": "Al2 Sb2 I12",
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{
"id": "jvasp-46246",
"created_at": "2022-09-04T14:38:10.623811Z",
"updated_at": "2022-09-04T14:38:10.623837Z",
"structure_string": "Li4 Al2 Ni2 O8\n1.0\n0.000000 4.968124 0.002130\n5.370519 0.000000 0.000000\n0.000000 -4.967530 -6.315970\nLi Al Ni O\n4 2 2 8\ndirect\n0.254912 0.331163 0.752657 Li\n0.505812 0.834691 0.003925 Li\n0.254912 0.668837 0.252657 Li\n0.505812 0.165309 0.503925 Li\n0.750675 0.669298 0.754007 Al\n0.750675 0.330702 0.254007 Al\n0.997992 0.166729 0.999284 Ni\n0.997992 0.833271 0.499284 Ni\n0.380314 0.680145 0.743593 O\n0.641504 0.183888 0.020718 O\n0.089938 0.167145 0.485868 O\n0.867450 0.647138 0.262848 O\n0.380314 0.319856 0.243593 O\n0.641504 0.816112 0.520718 O\n0.089938 0.832855 0.985868 O\n0.867450 0.352863 0.762848 O\n",
"nsites": 16,
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"Ni",
"O"
],
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"density": 3.2243295193880024,
"density_atomic": 0.09497683840655183,
"volume": 168.46212474994604,
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"formula_full": "Li4 Al2 Ni2 O8",
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"spacegroup": 7
},
{
"id": "jvasp-46461",
"created_at": "2022-09-04T14:38:10.678215Z",
"updated_at": "2022-09-04T14:38:10.678234Z",
"structure_string": "Li4 Cr2 Fe2 O8\n1.0\n-2.867713 0.000912 -0.002728\n-0.001555 -4.924232 0.009398\n1.424500 0.867096 9.530493\nLi Cr Fe O\n4 2 2 8\ndirect\n0.994888 -0.000028 -0.000385 Li\n0.746179 0.244738 0.502457 Li\n0.494865 0.499920 0.999602 Li\n0.243368 0.755375 0.496742 Li\n0.869678 0.624480 0.749159 Cr\n0.119967 0.375531 0.250048 Cr\n0.370123 0.124971 0.750053 Fe\n0.619517 0.875017 0.249142 Fe\n0.926693 0.306924 0.863249 O\n0.176256 0.056643 0.362683 O\n0.562667 0.189743 0.135391 O\n0.677077 0.561812 0.364331 O\n0.312553 0.438195 0.634876 O\n0.813379 0.943357 0.636510 O\n0.062951 0.693060 0.135947 O\n0.426974 0.810252 0.863812 O\n",
"nsites": 16,
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],
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"formula_full": "Li4 Cr2 Fe2 O8",
"formula_reduced": "Li2CrFeO4",
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"spacegroup": 12
},
{
"id": "jvasp-37291",
"created_at": "2022-09-04T14:38:10.744012Z",
"updated_at": "2022-09-04T14:38:10.744037Z",
"structure_string": "Sm4 As8 Au4\n1.0\n4.072135 0.000000 0.000000\n-0.000000 4.108217 0.000000\n0.000000 0.000000 20.528292\nSm As Au\n4 8 4\ndirect\n0.250000 0.227535 0.117627 Sm\n0.750001 0.727536 0.382373 Sm\n0.250000 0.272465 0.617627 Sm\n0.750001 0.772465 0.882373 Sm\n0.250000 0.706535 0.001655 As\n0.750001 0.731374 0.154845 As\n0.250000 0.231374 0.345154 As\n0.750001 0.206535 0.498345 As\n0.250000 0.793466 0.501655 As\n0.750001 0.768627 0.654845 As\n0.250000 0.268626 0.845154 As\n0.750001 0.293465 0.998345 As\n0.250000 0.699965 0.246853 Au\n0.750001 0.199965 0.253147 Au\n0.250000 0.800036 0.746852 Au\n0.750001 0.300035 0.753147 Au\n",
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],
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"density": 9.615800456347449,
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"volume": 343.4221947116359,
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"formula_full": "Sm4 As8 Au4",
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},
{
"id": "jvasp-12326",
"created_at": "2022-09-04T14:38:10.814778Z",
"updated_at": "2022-09-04T14:38:10.814804Z",
"structure_string": "Pb4 F12\n1.0\n5.369683 0.000000 0.000000\n0.000000 5.369683 -0.000000\n0.000000 0.000000 9.010591\nPb F\n4 12\ndirect\n0.500000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.750000 Pb\n0.000000 0.000000 0.250000 Pb\n0.203413 0.204251 0.592177 F\n0.796586 0.795748 0.592177 F\n0.204251 0.796586 0.407823 F\n0.795748 0.203413 0.407823 F\n0.282609 0.282609 0.250000 F\n0.282609 0.717390 0.750000 F\n0.717390 0.282609 0.750000 F\n0.717390 0.717390 0.250000 F\n0.796586 0.204251 0.092177 F\n0.204251 0.203413 0.907823 F\n0.795748 0.796586 0.907823 F\n0.203413 0.795748 0.092177 F\n",
"nsites": 16,
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"volume": 259.8068352354585,
"volume_molar": 9.778708326237869,
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{
"id": "jvasp-9250",
"created_at": "2022-09-04T14:38:10.883176Z",
"updated_at": "2022-09-04T14:38:10.883198Z",
"structure_string": "Ti4 Zn4 O8\n1.0\n2.901239 -0.027463 0.014376\n0.680348 7.540904 0.014090\n1.297477 1.044626 8.314497\nTi Zn O\n4 4 8\ndirect\n0.515509 0.291782 0.587518 Ti\n0.106520 0.433950 0.252404 Ti\n0.889526 0.545965 0.775800 Ti\n0.480537 0.688136 0.440684 Ti\n0.498595 0.062671 0.296644 Zn\n0.497429 0.917247 0.731557 Zn\n0.318766 0.842122 0.067031 Zn\n0.677242 0.137793 0.961171 Zn\n0.901080 0.741660 0.597835 O\n0.410770 0.361314 0.815754 O\n0.585272 0.618603 0.212449 O\n0.094966 0.238261 0.430370 O\n-0.017074 0.102710 0.713997 O\n0.686482 0.289853 0.152040 O\n0.013111 0.877208 0.314205 O\n0.309559 0.690062 0.876166 O\n",
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"formula_full": "Ti4 Zn4 O8",
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},
{
"id": "jvasp-46365",
"created_at": "2022-09-04T14:38:10.892941Z",
"updated_at": "2022-09-04T14:38:10.892976Z",
"structure_string": "Mg2 Fe4 O10\n1.0\n1.860909 4.669624 -0.000000\n-1.860909 4.669624 -0.000000\n0.000000 0.000000 9.568815\nMg Fe O\n2 4 10\ndirect\n0.205325 0.205325 0.250000 Mg\n0.794674 0.794674 0.750000 Mg\n0.138517 0.138517 0.558166 Fe\n0.138517 0.138517 0.941833 Fe\n0.861482 0.861482 0.058167 Fe\n0.861482 0.861482 0.441833 Fe\n0.045791 0.045791 0.111392 O\n0.045791 0.045791 0.388608 O\n0.317524 0.317524 0.050756 O\n0.317524 0.317524 0.449244 O\n0.785880 0.785880 0.250000 O\n0.214119 0.214119 0.750000 O\n0.682476 0.682476 0.550756 O\n0.954208 0.954208 0.611391 O\n0.682476 0.682476 0.949244 O\n0.954208 0.954208 0.888608 O\n",
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"formula_full": "Mg2 Fe4 O10",
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"spacegroup": 63
},
{
"id": "jvasp-42934",
"created_at": "2022-09-04T14:38:11.034671Z",
"updated_at": "2022-09-04T14:38:11.034705Z",
"structure_string": "Cr4 O1 F11\n1.0\n-4.910038 0.000000 0.000000\n-2.455019 -4.626727 -0.066111\n0.000000 -2.570379 8.015277\nCr O F\n4 1 11\ndirect\n0.744930 0.517850 0.258999 Cr\n0.512779 0.982151 0.491002 Cr\n0.250961 0.496118 0.748731 Cr\n0.997078 0.003882 0.001269 Cr\n0.759992 0.750001 0.375000 O\n0.805226 0.747273 0.691964 F\n0.802499 0.752728 0.058037 F\n0.738347 0.257828 0.126668 F\n0.695622 0.249477 0.805215 F\n0.691887 0.249419 0.443654 F\n0.303165 0.749079 0.553091 F\n0.302244 0.750922 0.196909 F\n0.262698 0.750001 0.875000 F\n0.246175 0.242172 0.623332 F\n0.191304 0.250581 0.306346 F\n0.195097 0.250523 0.944786 F\n",
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],
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"density_atomic": 0.08746961601309686,
"volume": 182.92066124543538,
"volume_molar": 6.884837312076805,
"formula_full": "Cr4 O1 F11",
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"formula_anonymous": "AB4C11",
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},
{
"id": "jvasp-12480",
"created_at": "2022-09-04T14:38:11.053355Z",
"updated_at": "2022-09-04T14:38:11.053378Z",
"structure_string": "Rb2 Pb4 Br10\n1.0\n7.565556 0.000000 -3.796652\n-1.905289 7.321716 -3.796652\n-0.041312 -0.053439 9.353913\nRb Pb Br\n2 4 10\ndirect\n0.250000 0.250000 0.500000 Rb\n0.750001 0.750000 0.500001 Rb\n0.336743 0.163257 0.000000 Pb\n0.163257 0.663257 0.000000 Pb\n0.663257 0.836744 0.000001 Pb\n0.836744 0.336743 0.000001 Pb\n0.208721 0.708721 0.724519 Br\n0.484203 0.984204 0.275482 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.791279 0.291279 0.275481 Br\n0.984204 0.791279 0.275482 Br\n0.291279 0.484203 0.275481 Br\n0.015797 0.208721 0.724519 Br\n0.515797 0.015797 0.724519 Br\n0.708722 0.515797 0.724520 Br\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Rb2 Pb4 Br10",
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"spacegroup": 140
}
]
}