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{
"id": "jvasp-4364",
"created_at": "2022-09-04T14:37:07.333056Z",
"updated_at": "2022-09-04T14:37:07.333083Z",
"structure_string": "As8 O12\n1.0\n0.000000 4.545976 -0.014216\n12.898827 0.000000 0.000000\n0.000000 -4.103400 -5.372803\nAs O\n8 12\ndirect\n0.639569 0.851797 0.139525 As\n0.360433 0.351797 0.360475 As\n0.360432 0.148203 0.860475 As\n0.639569 0.648204 0.639525 As\n0.773425 0.596584 0.232434 As\n0.226577 0.096584 0.267567 As\n0.226577 0.403416 0.767566 As\n0.773424 0.903416 0.732434 As\n0.375115 0.284081 0.944985 O\n0.624886 0.784081 0.555015 O\n0.479714 0.597698 0.332720 O\n0.520287 0.097698 0.167281 O\n0.520287 0.402302 0.667280 O\n0.832763 0.138881 0.957254 O\n0.167238 0.861119 0.042746 O\n0.832763 0.361119 0.457255 O\n0.375115 0.215919 0.444985 O\n0.167238 0.638881 0.542746 O\n0.479714 0.902302 0.832720 O\n0.624886 0.715920 0.055015 O\n",
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{
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"updated_at": "2022-09-04T14:37:12.884662Z",
"structure_string": "Ca3 Pb1\n1.0\n5.002195 0.000000 0.000000\n-0.000000 5.002195 0.000000\n-0.000000 -0.000000 5.002195\nCa Pb\n3 1\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n",
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{
"id": "jvasp-36237",
"created_at": "2022-09-04T14:37:12.917721Z",
"updated_at": "2022-09-04T14:37:12.917749Z",
"structure_string": "Ru1 O2\n1.0\n2.413984 2.413984 0.000000\n2.413984 0.000000 -2.413984\n0.000000 2.413984 -2.413984\nRu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ru\n0.250000 0.250000 0.250000 O\n0.749999 0.749999 0.749999 O\n",
"nsites": 3,
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"elements": [
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"density_atomic": 0.10663213316621972,
"volume": 28.134108461691902,
"volume_molar": 5.647585377113857,
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},
{
"id": "jvasp-23824",
"created_at": "2022-09-04T14:37:34.061334Z",
"updated_at": "2022-09-04T14:37:34.061346Z",
"structure_string": "Sc12 P8\n1.0\n3.780542 -0.000000 0.000000\n-0.000000 6.938226 0.000000\n0.000000 0.000000 14.383788\nSc P\n12 8\ndirect\n0.750000 0.135412 0.932434 Sc\n0.750000 0.993041 0.395307 Sc\n0.250000 0.006960 0.604693 Sc\n0.250000 0.506960 0.895307 Sc\n0.750000 0.840229 0.777641 Sc\n0.250000 0.159771 0.222360 Sc\n0.750000 0.493041 0.104693 Sc\n0.250000 0.659772 0.277641 Sc\n0.250000 0.364589 0.432434 Sc\n0.750000 0.635412 0.567567 Sc\n0.250000 0.864589 0.067566 Sc\n0.750000 0.340229 0.722360 Sc\n0.250000 0.130303 0.794700 P\n0.250000 0.758938 0.457417 P\n0.750000 0.241062 0.542583 P\n0.250000 0.258938 0.042583 P\n0.750000 0.741063 0.957417 P\n0.250000 0.630303 0.705301 P\n0.750000 0.369697 0.294700 P\n0.750000 0.869698 0.205300 P\n",
"nsites": 20,
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"elements": [
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"density": 3.4649109244638683,
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"volume": 377.29042420749164,
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"formula_full": "Sc12 P8",
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{
"id": "jvasp-20585",
"created_at": "2022-09-04T14:37:31.174461Z",
"updated_at": "2022-09-04T14:37:31.174498Z",
"structure_string": "Zr2 Mn4\n1.0\n4.289781 0.000000 2.476706\n1.429927 4.044444 2.476706\n-0.000000 0.000000 4.953412\nZr Mn\n2 4\ndirect\n0.375000 0.375000 0.375000 Zr\n0.625001 0.624999 0.625001 Zr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.000001 0.500000 0.000000 Mn\n",
"nsites": 6,
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"density": 7.771287183069146,
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"volume": 85.94060362852113,
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"formula_full": "Zr2 Mn4",
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{
"id": "jvasp-81992",
"created_at": "2022-09-04T14:37:18.930081Z",
"updated_at": "2022-09-04T14:37:18.930113Z",
"structure_string": "Br2 Cl2\n1.0\n3.236081 2.262147 0.000000\n-3.236081 2.262147 0.000000\n0.000000 0.000000 7.816697\nBr Cl\n2 2\ndirect\n0.000541 0.000541 0.374871 Br\n0.999460 0.999460 0.874872 Br\n0.681421 0.681421 0.625129 Cl\n0.318580 0.318580 0.125129 Cl\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-30557",
"created_at": "2022-09-04T14:37:07.296852Z",
"updated_at": "2022-09-04T14:37:07.296871Z",
"structure_string": "Mn1 O2\n1.0\n2.660202 -0.009216 3.993578\n1.201498 2.373428 3.993578\n-0.015054 -0.009216 4.798450\nMn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.260671 0.260668 0.260670 O\n0.739335 0.739328 0.739331 O\n",
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"density": 4.7259749478322854,
"density_atomic": 0.09821090139830246,
"volume": 30.54650713196543,
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"formula_full": "Mn1 O2",
"formula_reduced": "MnO2",
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"spacegroup": 166
},
{
"id": "jvasp-18997",
"created_at": "2022-09-04T14:37:06.686243Z",
"updated_at": "2022-09-04T14:37:06.686268Z",
"structure_string": "Si12 N16\n1.0\n3.908563 -6.769829 -0.000000\n3.908563 6.769829 0.000000\n0.000000 -0.000000 5.665578\nSi N\n12 16\ndirect\n0.512141 0.430209 0.660078 Si\n0.832719 0.746557 0.953138 Si\n0.253443 0.086164 0.953138 Si\n0.746557 0.832719 0.453138 Si\n0.086164 0.253443 0.453138 Si\n0.167280 0.913836 0.453138 Si\n0.913836 0.167280 0.953138 Si\n0.081932 0.569791 0.160078 Si\n0.430209 0.512141 0.160078 Si\n0.918067 0.487858 0.660078 Si\n0.569791 0.081932 0.660078 Si\n0.487858 0.918067 0.160078 Si\n0.685096 0.681530 0.699384 N\n0.333333 0.666667 0.104635 N\n0.666667 0.333333 0.604636 N\n0.681530 0.685096 0.199384 N\n0.314903 0.996434 0.199384 N\n0.003566 0.318470 0.199384 N\n0.996434 0.314903 0.699384 N\n0.045541 0.655573 0.432903 N\n0.389968 0.344427 0.932904 N\n0.655573 0.045541 0.932904 N\n0.954458 0.610031 0.932904 N\n0.344427 0.389968 0.432903 N\n0.000000 0.000000 0.453955 N\n0.610031 0.954458 0.432903 N\n0.318470 0.003566 0.699384 N\n0.000000 0.000000 0.953955 N\n",
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"N"
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"volume": 299.8258227515234,
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"formula_full": "Si12 N16",
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{
"id": "jvasp-12679",
"created_at": "2022-09-04T14:37:07.294351Z",
"updated_at": "2022-09-04T14:37:07.294372Z",
"structure_string": "Ti4 O8\n1.0\n5.145986 -0.000000 2.971036\n1.715329 4.851682 2.971036\n-0.000000 0.000000 5.942073\nTi O\n4 8\ndirect\n0.500000 0.000000 0.500000 Ti\n0.500001 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500001 0.500000 0.500000 Ti\n0.265230 0.265229 0.265230 O\n0.704312 0.265229 0.265230 O\n0.265230 0.704311 0.265230 O\n0.265230 0.265229 0.704311 O\n0.734771 0.295688 0.734771 O\n0.734771 0.734770 0.295689 O\n0.295689 0.734770 0.734771 O\n0.734771 0.734770 0.734771 O\n",
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"volume": 148.3538805753001,
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"formula_full": "Ti4 O8",
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},
{
"id": "jvasp-16234",
"created_at": "2022-09-04T14:37:07.276474Z",
"updated_at": "2022-09-04T14:37:07.276511Z",
"structure_string": "Mo4 As4\n1.0\n3.401711 0.000000 0.000000\n0.000000 6.129636 0.000000\n0.000000 0.000000 6.393821\nMo As\n4 4\ndirect\n0.250000 0.514462 0.682575 Mo\n0.750000 0.485538 0.317425 Mo\n0.250000 0.014462 0.817425 Mo\n0.750000 0.985538 0.182575 Mo\n0.250000 0.691664 0.070238 As\n0.750000 0.308336 0.929762 As\n0.250000 0.191664 0.429762 As\n0.750000 0.808337 0.570238 As\n",
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},
{
"id": "jvasp-78301",
"created_at": "2022-09-04T14:37:12.936163Z",
"updated_at": "2022-09-04T14:37:12.936186Z",
"structure_string": "Al1 Au2\n1.0\n3.374144 0.000000 0.000000\n0.000000 3.374144 0.000000\n-1.687072 -1.687072 4.440324\nAl Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.655712 0.655712 0.311426 Au\n0.344287 0.344287 0.688573 Au\n",
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{
"id": "jvasp-29376",
"created_at": "2022-09-04T14:37:07.412734Z",
"updated_at": "2022-09-04T14:37:07.412754Z",
"structure_string": "Pb4 O4\n1.0\n5.961250 -0.001342 0.000442\n-0.001141 5.556011 0.000275\n0.000466 0.000171 4.813886\nPb O\n4 4\ndirect\n0.729471 0.510768 0.190052 Pb\n0.270532 0.010582 0.190184 Pb\n0.270529 0.489232 0.690191 Pb\n0.729469 0.989420 0.690059 Pb\n0.638672 0.911475 0.190327 O\n0.361316 0.411364 0.190432 O\n0.638684 0.588634 0.690324 O\n0.361329 0.088526 0.690427 O\n",
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]
}