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{
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"results": [
{
"id": "jvasp-112847",
"created_at": "2022-09-04T14:38:44.411977Z",
"updated_at": "2022-09-04T14:38:44.411996Z",
"structure_string": "Li2 Mn3 Cr1 O8\n1.0\n4.991560 0.018782 2.891052\n1.675364 4.702040 2.891052\n0.026524 0.018782 5.768288\nLi Mn Cr O\n2 3 1 8\ndirect\n0.123792 0.123792 0.123792 Li\n0.876207 0.876208 0.876209 Li\n-0.000001 0.500000 0.500001 Mn\n0.500000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Cr\n0.262189 0.262189 0.262190 O\n0.714788 0.258465 0.258465 O\n0.258464 0.258465 0.714789 O\n0.258464 0.714788 0.258465 O\n0.741534 0.285211 0.741536 O\n0.741534 0.741535 0.285212 O\n0.737809 0.737810 0.737811 O\n0.285210 0.741535 0.741536 O\n",
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"formula_full": "Li2 Mn3 Cr1 O8",
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{
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"updated_at": "2022-09-04T14:37:54.035548Z",
"structure_string": "Ni3 H1\n1.0\n-0.000000 2.679487 2.679487\n2.679487 -0.000000 2.679487\n2.679487 2.679487 -0.000000\nNi H\n3 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500003 0.500003 0.500003 Ni\n0.250000 0.250000 0.250000 Ni\n0.750001 0.750001 0.750001 H\n",
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"spacegroup": 225
},
{
"id": "jvasp-41189",
"created_at": "2022-09-04T14:37:39.467933Z",
"updated_at": "2022-09-04T14:37:39.467956Z",
"structure_string": "Mg6 Tc2 H14\n1.0\n2.413178 -4.179747 0.000000\n2.413178 4.179747 -0.000000\n0.000000 0.000000 10.490303\nMg Tc H\n6 2 14\ndirect\n0.666668 0.333333 0.931741 Mg\n0.000000 0.000000 0.750000 Mg\n0.666668 0.333333 0.568259 Mg\n0.333333 0.666668 0.431741 Mg\n0.000000 0.000000 0.250000 Mg\n0.333333 0.666668 0.068259 Mg\n0.000000 0.000000 0.000000 Tc\n0.000000 0.000000 0.500000 Tc\n0.830841 0.661682 0.099483 H\n0.333333 0.666668 0.250000 H\n0.830841 0.661682 0.400517 H\n0.830841 0.169160 0.400517 H\n0.338319 0.169160 0.400517 H\n0.661682 0.830841 0.599483 H\n0.169160 0.338319 0.900517 H\n0.169160 0.338319 0.599483 H\n0.666668 0.333333 0.750000 H\n0.338319 0.169160 0.099483 H\n0.661682 0.830841 0.900517 H\n0.169160 0.830841 0.900517 H\n0.169160 0.830841 0.599483 H\n0.830841 0.169160 0.099483 H\n",
"nsites": 22,
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"elements": [
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"Tc",
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],
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"density": 2.7929935238457193,
"density_atomic": 0.103959767749242,
"volume": 211.62032655811132,
"volume_molar": 5.79276088277324,
"formula_full": "Mg6 Tc2 H14",
"formula_reduced": "Mg3TcH7",
"formula_anonymous": "AB3C7",
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"spacegroup": 194
},
{
"id": "jvasp-108832",
"created_at": "2022-09-04T14:37:56.496824Z",
"updated_at": "2022-09-04T14:37:56.496852Z",
"structure_string": "Na1 Ni2 O3\n1.0\n2.968787 0.001012 -0.000509\n-1.483913 2.563738 -0.003022\n-0.001245 -0.012703 7.581565\nNa Ni O\n1 2 3\ndirect\n0.999999 -0.000002 0.499999 Na\n0.332093 0.664707 0.163454 Ni\n0.667909 0.335295 0.836546 Ni\n0.334798 0.669121 0.708204 O\n0.000007 0.000002 0.000000 O\n0.665201 0.330880 0.291797 O\n",
"nsites": 6,
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"elements": [
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"density": 5.41970377878778,
"density_atomic": 0.1039572948205062,
"volume": 57.71600742746977,
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"formula_full": "Na1 Ni2 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-112155",
"created_at": "2022-09-04T14:38:43.636876Z",
"updated_at": "2022-09-04T14:38:43.636902Z",
"structure_string": "Hf1 H6 C5 O4\n1.0\n3.622709 0.066865 -0.340052\n-0.533939 4.805114 -1.321658\n-0.418088 -0.385534 8.970439\nHf H C O\n1 6 5 4\ndirect\n0.273615 0.215276 0.267383 Hf\n0.828622 0.412906 0.977946 H\n0.244526 0.313157 0.907702 H\n0.896691 0.870135 0.701903 H\n0.477200 0.946584 0.760070 H\n0.556272 0.421225 0.703525 H\n-0.023281 0.336764 0.637140 H\n0.462890 0.849434 0.515246 C\n0.663129 0.991414 0.679099 C\n0.169250 0.731310 0.922422 C\n0.794585 0.303714 0.719455 C\n0.003354 0.430770 0.889780 C\n0.369041 -0.005073 0.420968 O\n0.380125 0.585553 0.469552 O\n0.172248 0.882474 0.065965 O\n0.766470 0.322667 0.224137 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "C-H-Hf-O",
"density": 3.3293437304336018,
"density_atomic": 0.10395597241829845,
"volume": 153.91131098864756,
"volume_molar": 5.792972370811064,
"formula_full": "Hf1 H6 C5 O4",
"formula_reduced": "HfH6C5O4",
"formula_anonymous": "AB4C5D6",
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{
"id": "jvasp-92454",
"created_at": "2022-09-04T14:35:46.111565Z",
"updated_at": "2022-09-04T14:35:46.111591Z",
"structure_string": "Co2 O4\n1.0\n-1.416135 2.443064 0.006397\n-1.258082 -2.386012 8.400564\n1.407561 2.447558 -0.044812\nCo O\n2 4\ndirect\n0.000358 0.003334 0.002774 Co\n0.000317 0.503331 0.502548 Co\n0.666958 0.392567 0.058269 O\n0.667002 0.892568 0.558489 O\n0.333699 0.114103 0.447080 O\n0.333666 0.614099 0.946843 O\n",
"nsites": 6,
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"elements": [
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"volume": 57.71713847739083,
"volume_molar": 5.793012202920996,
"formula_full": "Co2 O4",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-108180",
"created_at": "2022-09-04T14:38:01.299420Z",
"updated_at": "2022-09-04T14:38:01.299445Z",
"structure_string": "Co2 O4\n1.0\n2.413954 0.465401 1.375970\n1.583729 9.173886 2.712279\n-0.029027 0.473330 2.777200\nCo O\n2 4\ndirect\n0.499982 0.500007 0.499945 Co\n0.000017 -0.000007 0.000057 Co\n0.776935 0.888995 0.777070 O\n0.276899 0.389004 0.276966 O\n0.723065 0.611007 0.722924 O\n0.223095 0.110995 0.223043 O\n",
"nsites": 6,
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],
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"volume": 57.71723568655355,
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"formula_full": "Co2 O4",
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"spacegroup": 164
},
{
"id": "jvasp-9130",
"created_at": "2022-09-04T14:38:34.773903Z",
"updated_at": "2022-09-04T14:38:34.773930Z",
"structure_string": "Mg4 O8\n1.0\n4.869115 -0.000000 0.000000\n-0.000000 4.869115 0.000000\n-0.000000 0.000000 4.869115\nMg O\n4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.410472 0.089528 0.910473 O\n0.089528 0.910473 0.410472 O\n0.910473 0.410472 0.089528 O\n0.589529 0.589529 0.589529 O\n0.410472 0.410472 0.410472 O\n0.089528 0.589529 0.910473 O\n0.910473 0.089528 0.589529 O\n0.589529 0.910473 0.089528 O\n",
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"formula_full": "Mg4 O8",
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"spacegroup": 205
},
{
"id": "jvasp-54706",
"created_at": "2022-09-04T14:38:15.445863Z",
"updated_at": "2022-09-04T14:38:15.445889Z",
"structure_string": "Lu4 H12 O12\n1.0\n-4.068562 4.103908 4.068562\n4.103908 -4.068562 4.068562\n4.033216 4.033216 -4.033216\nLu H O\n4 12 12\ndirect\n0.500000 -0.000000 0.000000 Lu\n-0.000000 -0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500001 Lu\n0.376259 0.827737 0.545175 H\n0.623741 0.172263 0.454827 H\n0.274419 0.960147 0.315126 H\n0.960147 0.685728 0.645024 H\n0.039853 0.314272 0.354978 H\n0.725581 0.039853 0.684876 H\n0.827737 0.451479 0.282564 H\n0.548521 0.376259 0.831085 H\n0.451479 0.623741 0.168917 H\n0.685728 0.725581 0.040705 H\n0.314272 0.274419 0.959297 H\n0.172263 0.548521 0.717439 H\n0.847886 0.164526 0.685055 O\n0.152114 0.835474 0.314947 O\n0.835474 0.683358 0.520529 O\n0.164526 0.316642 0.479473 O\n0.168528 0.668932 0.838974 O\n0.331068 0.499594 0.170041 O\n0.668932 0.500406 0.829961 O\n0.683358 0.847886 0.162832 O\n0.316642 0.152114 0.837170 O\n0.499594 0.168528 0.329555 O\n0.831472 0.331068 0.161028 O\n0.500406 0.831472 0.670447 O\n",
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"elements": [
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"volume": 269.3755358597643,
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"formula_full": "Lu4 H12 O12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 148
},
{
"id": "jvasp-62640",
"created_at": "2022-09-04T14:36:21.336075Z",
"updated_at": "2022-09-04T14:36:21.336101Z",
"structure_string": "Y4 Mn4 B16\n1.0\n3.427092 0.000000 0.000000\n0.000000 5.903585 -0.000000\n0.000000 0.000000 11.412728\nY Mn B\n4 4 16\ndirect\n0.000000 0.125693 0.849521 Y\n0.000000 0.874306 0.150479 Y\n0.000000 0.374306 0.349521 Y\n0.000000 0.625693 0.650479 Y\n0.000000 0.127041 0.583473 Mn\n0.000000 0.872958 0.416527 Mn\n0.000000 0.372958 0.083473 Mn\n0.000000 0.627041 0.916527 Mn\n0.500000 0.525042 0.190764 B\n0.500000 0.474957 0.809236 B\n0.500000 0.887933 0.546279 B\n0.500000 0.112066 0.453721 B\n0.500000 0.612065 0.046279 B\n0.500000 0.387934 0.953722 B\n0.500000 0.861471 0.967898 B\n0.500000 0.780722 0.816494 B\n0.500000 0.638528 0.467898 B\n0.500000 0.361471 0.532102 B\n0.500000 0.025042 0.309236 B\n0.500000 0.219277 0.183506 B\n0.500000 0.719277 0.316494 B\n0.500000 0.280722 0.683506 B\n0.500000 0.138528 0.032102 B\n0.500000 0.974957 0.690764 B\n",
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],
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},
{
"id": "jvasp-101904",
"created_at": "2022-09-04T14:36:42.342338Z",
"updated_at": "2022-09-04T14:36:42.342355Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n5.061003 0.003169 0.001490\n2.527215 3.736602 1.776484\n-0.001419 -0.126348 6.556576\nZn H C O\n1 4 4 4\ndirect\n0.811078 0.859996 0.285677 Zn\n0.050839 0.244188 0.769207 H\n0.935563 0.101611 0.595739 H\n0.435195 0.475709 0.802167 H\n0.177263 0.618130 0.975625 H\n0.337105 0.120829 0.533854 C\n0.144141 0.049470 0.695781 C\n0.333673 0.670415 0.875598 C\n0.597865 0.599190 0.037534 C\n0.247542 0.436408 0.403511 O\n0.594084 0.850198 0.533845 O\n0.823928 0.283649 0.167815 O\n0.584061 0.869892 0.037607 O\n",
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],
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"density_atomic": 0.10393839419184965,
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"volume_molar": 5.793952087507069,
"formula_full": "Zn1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-117092",
"created_at": "2022-09-04T14:38:46.551828Z",
"updated_at": "2022-09-04T14:38:46.551857Z",
"structure_string": "Li4 Nb2 Fe3 Co3 O16\n1.0\n5.764494 0.026191 0.064086\n2.892945 4.986076 0.064086\n-0.076987 -0.044572 9.396277\nLi Nb Fe Co O\n4 2 3 3 16\ndirect\n0.668388 0.668389 0.101192 Li\n0.000298 0.000298 0.004780 Li\n-0.000023 -0.000023 0.503669 Li\n0.334450 0.334451 0.604737 Li\n0.667179 0.667181 0.505935 Nb\n0.331443 0.331444 0.004260 Nb\n0.830514 0.830517 0.783154 Fe\n0.175512 0.655757 0.283302 Fe\n0.655755 0.175513 0.283302 Fe\n0.167848 0.167849 0.285561 Co\n0.337484 0.831134 0.784729 Co\n0.831131 0.337487 0.784729 Co\n0.163103 0.163104 0.901478 O\n0.161862 0.673866 0.900057 O\n0.331703 0.331704 0.390971 O\n0.482901 0.036223 0.166482 O\n0.036222 0.482902 0.166482 O\n0.837267 0.837269 0.399887 O\n0.966297 0.516543 0.666371 O\n0.518159 0.518161 0.666112 O\n0.833338 0.327887 0.401179 O\n-0.001572 -0.001572 0.194073 O\n-0.001431 -0.001431 0.692157 O\n0.668279 0.668282 0.887799 O\n0.485420 0.485422 0.162088 O\n0.327886 0.833340 0.401179 O\n0.516541 0.966300 0.666371 O\n0.673864 0.161864 0.900057 O\n",
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],
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"volume": 269.3904472875153,
"volume_molar": 5.793954260588491,
"formula_full": "Li4 Nb2 Fe3 Co3 O16",
"formula_reduced": "Li4Nb2Fe3Co3O16",
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}
]
}