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{
"id": "jvasp-66217",
"created_at": "2022-09-04T14:35:59.579615Z",
"updated_at": "2022-09-04T14:35:59.579641Z",
"structure_string": "Ba4 Mn1 Hg1\n1.0\n-0.000000 4.949698 4.949698\n4.949698 0.000000 4.949698\n4.949698 4.949698 0.000000\nBa Mn Hg\n4 1 1\ndirect\n0.124756 0.625082 0.625082 Ba\n0.625082 0.625082 0.625082 Ba\n0.625082 0.124756 0.625082 Ba\n0.625082 0.625082 0.124756 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Hg\n",
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{
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"created_at": "2022-09-04T14:38:40.882696Z",
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"structure_string": "Er4 Mn1 S7\n1.0\n6.117520 -0.041585 1.493873\n5.007821 3.513902 1.493873\n-0.048306 -0.015077 11.161020\nEr Mn S\n4 1 7\ndirect\n0.699332 0.699330 0.210543 Er\n0.305396 0.305395 0.795490 Er\n0.105788 0.105787 0.557578 Er\n0.000696 0.000696 0.009575 Er\n0.891384 0.891380 0.431821 Mn\n0.030716 0.030715 0.236595 S\n0.966908 0.966904 0.782898 S\n0.337081 0.337080 0.053576 S\n0.661320 0.661316 0.945356 S\n0.746003 0.746000 0.628441 S\n0.278778 0.278776 0.357740 S\n0.476608 0.476606 0.490383 S\n",
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{
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"created_at": "2022-09-04T14:38:51.121881Z",
"updated_at": "2022-09-04T14:38:51.121916Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.149711 0.001980 0.089847\n2.450512 4.529182 -0.090201\n0.084727 -0.141665 10.405046\nLi Mn B O\n2 4 4 12\ndirect\n0.513683 0.545527 0.255792 Li\n0.454439 0.486345 0.755814 Li\n0.951774 0.714963 0.625534 Mn\n0.015749 0.317169 0.386456 Mn\n0.285048 0.048222 0.125531 Mn\n0.682829 0.984259 0.886460 Mn\n0.004435 0.361461 0.877227 B\n0.638535 0.995560 0.377221 B\n0.329060 0.036502 0.634659 B\n0.963506 0.670943 0.134658 B\n0.299942 0.791307 0.641093 O\n0.208709 0.700041 0.141080 O\n0.941355 0.438661 0.196091 O\n0.561338 0.058656 0.696093 O\n0.406293 0.973301 0.315801 O\n0.138127 0.281514 0.567311 O\n0.829282 0.750738 0.444725 O\n0.249260 0.170692 0.944724 O\n0.718484 0.861896 0.067321 O\n0.667773 0.240660 0.370575 O\n0.026698 0.593699 0.815808 O\n0.759323 0.332245 0.870590 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "B-Li-Mn-O",
"density": 3.2105658787105296,
"density_atomic": 0.09071974389322378,
"volume": 242.505093774226,
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"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 15
},
{
"id": "jvasp-40196",
"created_at": "2022-09-04T14:38:09.770786Z",
"updated_at": "2022-09-04T14:38:09.770803Z",
"structure_string": "Ca2 Sn2 S6\n1.0\n-5.981651 0.000000 3.075471\n-3.781454 5.562311 -0.000000\n-5.956928 0.016808 -4.231200\nCa Sn S\n2 2 6\ndirect\n0.642588 0.642588 0.072236 Ca\n0.357412 0.357412 0.927764 Ca\n0.843444 0.843445 0.469665 Sn\n0.156555 0.156555 0.530335 Sn\n0.039289 0.438789 0.739158 S\n0.438789 0.782763 0.739158 S\n0.782762 0.039289 0.739158 S\n0.960710 0.561211 0.260842 S\n0.561211 0.217237 0.260842 S\n0.217237 0.960711 0.260842 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.492211799101141,
"density_atomic": 0.04123920227071537,
"volume": 242.4877167689823,
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"formula_full": "Ca2 Sn2 S6",
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"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-56335",
"created_at": "2022-09-04T14:37:31.571137Z",
"updated_at": "2022-09-04T14:37:31.571148Z",
"structure_string": "Ce2 Br6\n1.0\n3.975320 -6.885455 -0.000000\n3.975320 6.885455 0.000000\n0.000000 -0.000000 4.429444\nCe Br\n2 6\ndirect\n0.666667 0.333333 0.250000 Ce\n0.333333 0.666667 0.749999 Ce\n0.913854 0.297838 0.749999 Br\n0.086147 0.702162 0.250000 Br\n0.616015 0.913853 0.250000 Br\n0.383985 0.086147 0.749999 Br\n0.297838 0.383985 0.250000 Br\n0.702162 0.616015 0.749999 Br\n",
"nsites": 8,
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"elements": [
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"density": 5.202141018941247,
"density_atomic": 0.03299180205804766,
"volume": 242.48448102120472,
"volume_molar": 18.253445960315542,
"formula_full": "Ce2 Br6",
"formula_reduced": "CeBr3",
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"spacegroup": 176
},
{
"id": "jvasp-64102",
"created_at": "2022-09-04T14:38:16.138874Z",
"updated_at": "2022-09-04T14:38:16.138891Z",
"structure_string": "Ba4 Ta1 Cd1\n1.0\n-0.000000 4.949268 4.949268\n4.949268 -0.000000 4.949268\n4.949268 4.949268 -0.000000\nBa Ta Cd\n4 1 1\ndirect\n0.123959 0.625347 0.625347 Ba\n0.625347 0.625347 0.625347 Ba\n0.625347 0.123959 0.625347 Ba\n0.625347 0.625347 0.123959 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Cd\n",
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"Cd"
],
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"formula_full": "Ba4 Ta1 Cd1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-10031",
"created_at": "2022-09-04T14:37:12.070274Z",
"updated_at": "2022-09-04T14:37:12.070300Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n6.995636 -0.034419 -0.011898\n3.468010 6.075607 -0.011898\n3.478166 2.008121 5.679823\nCa Bi O\n2 4 8\ndirect\n0.125000 0.625000 0.624999 Ca\n0.625001 0.125000 0.624999 Ca\n-0.001447 -0.001447 0.001447 Bi\n0.251448 0.251448 0.248552 Bi\n0.625000 0.625000 0.125000 Bi\n0.625001 0.625000 0.624999 Bi\n0.383290 0.383290 0.383425 O\n0.380685 0.850067 0.384625 O\n0.383291 0.383290 0.849996 O\n0.850067 0.380685 0.384625 O\n0.399934 0.869316 0.865374 O\n0.869317 0.399934 0.865374 O\n0.866711 0.866711 0.400003 O\n0.866711 0.866711 0.866574 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Bi-Ca-O",
"density": 7.151643160801689,
"density_atomic": 0.057750266564105056,
"volume": 242.42312344064166,
"volume_molar": 10.427901234559997,
"formula_full": "Ca2 Bi4 O8",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-64220",
"created_at": "2022-09-04T14:36:12.875795Z",
"updated_at": "2022-09-04T14:36:12.875818Z",
"structure_string": "Ba4 Ge1 Br1\n1.0\n-0.000000 4.948844 4.948844\n4.948844 -0.000000 4.948844\n4.948844 4.948844 0.000000\nBa Ge Br\n4 1 1\ndirect\n0.122705 0.625764 0.625764 Ba\n0.625764 0.625764 0.625764 Ba\n0.625764 0.122705 0.625764 Ba\n0.625764 0.625764 0.122705 Ba\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Br\n",
"nsites": 6,
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],
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"volume": 242.40484034608963,
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"spacegroup": 216
},
{
"id": "jvasp-34536",
"created_at": "2022-09-04T14:37:09.011168Z",
"updated_at": "2022-09-04T14:37:09.011197Z",
"structure_string": "Ba3 In2 Br2 O5\n1.0\n4.254682 -0.000000 -0.690837\n-0.112172 4.253203 -0.690837\n-0.007959 -0.008172 13.398115\nBa In Br O\n3 2 2 5\ndirect\n0.655364 0.655364 0.310728 Ba\n0.344635 0.344636 0.689271 Ba\n0.500000 0.500000 -0.000000 Ba\n0.920266 0.920265 0.840530 In\n0.079734 0.079734 0.159470 In\n0.794552 0.794552 0.589104 Br\n0.205448 0.205448 0.410896 Br\n0.909841 0.409841 0.819683 O\n0.590158 0.090159 0.180316 O\n0.409841 0.909841 0.819683 O\n0.090159 0.590158 0.180316 O\n0.000000 0.000000 0.000000 O\n",
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"volume": 242.4046018405277,
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{
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"created_at": "2022-09-04T14:36:40.493630Z",
"updated_at": "2022-09-04T14:36:40.493650Z",
"structure_string": "Na3 Al1 Cl6\n1.0\n6.060918 0.000000 3.499272\n2.020306 5.714288 3.499272\n0.000000 0.000000 6.998544\nNa Al Cl\n3 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Al\n0.765706 0.234295 0.234294 Cl\n0.234295 0.234295 0.765705 Cl\n0.234295 0.765706 0.765704 Cl\n0.234295 0.765706 0.234294 Cl\n0.765706 0.234295 0.765704 Cl\n0.765706 0.765706 0.234293 Cl\n",
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"formula_full": "Na3 Al1 Cl6",
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{
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"created_at": "2022-09-04T14:38:38.467056Z",
"updated_at": "2022-09-04T14:38:38.467078Z",
"structure_string": "Nd3 Mg3 In3\n1.0\n7.682614 0.000000 0.000000\n-3.841307 6.653339 0.000000\n-0.000000 -0.000000 4.741663\nNd Mg In\n3 3 3\ndirect\n0.571109 -0.000000 -0.000000 Nd\n-0.000000 0.571109 -0.000000 Nd\n0.428890 0.428891 -0.000000 Nd\n0.242068 -0.000000 0.500000 Mg\n-0.000000 0.242069 0.500000 Mg\n0.757931 0.757932 0.500000 Mg\n0.333333 0.666667 0.500000 In\n0.666666 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n",
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{
"id": "jvasp-10530",
"created_at": "2022-09-04T14:37:09.161901Z",
"updated_at": "2022-09-04T14:37:09.161920Z",
"structure_string": "Th1 Fe4 P12\n1.0\n6.413911 0.000000 -2.267660\n-3.206955 5.554610 -2.267660\n0.000000 0.000000 6.802980\nTh Fe P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.649327 0.497179 0.847851 P\n0.847851 0.350674 0.198525 P\n0.649327 0.801475 0.152149 P\n0.497179 0.847851 0.649327 P\n0.152149 0.649326 0.801475 P\n0.502822 0.152149 0.350674 P\n0.350674 0.502821 0.152149 P\n0.152149 0.350674 0.502822 P\n0.801475 0.152149 0.649326 P\n0.198525 0.847851 0.350674 P\n0.350674 0.198525 0.847851 P\n0.847852 0.649326 0.497179 P\n",
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"formula_full": "Th1 Fe4 P12",
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}
]
}