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{
"id": "jvasp-47675",
"created_at": "2022-09-04T14:37:19.119173Z",
"updated_at": "2022-09-04T14:37:19.119186Z",
"structure_string": "Li2 Cr2 Co2 O8\n1.0\n-2.866211 1.625003 4.672870\n-2.866211 4.947292 -0.025555\n-2.866211 -1.625003 -4.672870\nLi Cr Co O\n2 2 2 8\ndirect\n0.750000 0.126915 0.623085 Li\n0.249999 0.873085 0.376915 Li\n0.500000 -0.000000 0.000000 Cr\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.524364 0.738281 0.786084 O\n0.975635 0.738280 0.237353 O\n0.971641 0.288551 0.239807 O\n0.528358 0.731834 0.239807 O\n0.471641 0.268166 0.760193 O\n0.028358 0.711449 0.760193 O\n0.024364 0.261720 0.762647 O\n0.475635 0.261719 0.213916 O\n",
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{
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"updated_at": "2022-09-04T14:38:15.487281Z",
"structure_string": "Li5 V2 Fe3 O10\n1.0\n4.955512 -0.019132 0.061825\n-0.854495 4.989562 -0.014160\n-2.363742 -2.051499 6.827190\nLi V Fe O\n5 2 3 10\ndirect\n0.194393 0.493117 0.409213 Li\n0.375800 0.486599 0.784624 Li\n0.000000 -0.000000 0.500000 Li\n0.624200 0.513401 0.215375 Li\n0.805607 0.506883 0.590787 Li\n0.573946 0.995353 0.696558 V\n0.426055 0.004646 0.303441 V\n0.202478 0.999475 0.893558 Fe\n0.797523 0.000524 0.106441 Fe\n0.000000 0.500000 -0.000000 Fe\n0.404935 0.765705 0.044375 O\n0.811592 0.780805 0.857976 O\n0.595066 0.234294 0.955624 O\n0.414103 0.236062 0.549650 O\n0.008414 0.769380 0.244827 O\n0.208144 0.758227 0.656479 O\n0.791857 0.241772 0.343520 O\n0.991587 0.230619 0.755172 O\n0.585898 0.763938 0.450349 O\n0.188408 0.219194 0.142023 O\n",
"nsites": 20,
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"formula_full": "Li5 V2 Fe3 O10",
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{
"id": "jvasp-66406",
"created_at": "2022-09-04T14:35:45.534999Z",
"updated_at": "2022-09-04T14:35:45.535017Z",
"structure_string": "Ba1 Ga1 Te1\n1.0\n-0.000000 3.937969 3.937969\n3.937969 0.000000 3.937969\n3.937969 3.937969 0.000000\nBa Ga Te\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Te\n",
"nsites": 3,
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"density_atomic": 0.024562602498340715,
"volume": 122.13689490772242,
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"formula_full": "Ba1 Ga1 Te1",
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"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-64300",
"created_at": "2022-09-04T14:36:16.462565Z",
"updated_at": "2022-09-04T14:36:16.462587Z",
"structure_string": "Ba4 Ca1 Rh1\n1.0\n-0.000000 5.017670 5.017670\n5.017670 -0.000000 5.017670\n5.017670 5.017670 0.000000\nBa Ca Rh\n4 1 1\ndirect\n0.372872 0.881384 0.372872 Ba\n0.372872 0.372872 0.881384 Ba\n0.372872 0.372872 0.372872 Ba\n0.881384 0.372872 0.372872 Ba\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-28426",
"created_at": "2022-09-04T14:37:00.755998Z",
"updated_at": "2022-09-04T14:37:00.756024Z",
"structure_string": "Zr2 H2 Cl2\n1.0\n-1.671803 -2.895648 -0.000000\n-1.671803 2.895648 -0.000000\n0.000000 0.000000 -9.626106\nZr H Cl\n2 2 2\ndirect\n0.666666 0.333332 0.344401 Zr\n0.333332 0.666666 0.655599 Zr\n0.666666 0.333332 0.558624 H\n0.333332 0.666666 0.441377 H\n0.666666 0.333332 0.840192 Cl\n0.333332 0.666666 0.159808 Cl\n",
"nsites": 6,
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"elements": [
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"volume": 93.1990536949375,
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"formula_full": "Zr2 H2 Cl2",
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{
"id": "jvasp-46422",
"created_at": "2022-09-04T14:38:09.635068Z",
"updated_at": "2022-09-04T14:38:09.635086Z",
"structure_string": "Sc2 Fe2 O6\n1.0\n1.646924 -2.852556 -0.000000\n1.646924 2.852556 0.000000\n-0.000000 -0.000000 11.559260\nSc Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.250008 Sc\n0.000000 0.000000 0.749992 Sc\n0.333332 0.666666 0.000000 Fe\n0.666666 0.333332 0.500000 Fe\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.333332 0.666666 0.834795 O\n0.333332 0.666666 0.165205 O\n0.666666 0.333332 0.665202 O\n0.666666 0.333332 0.334798 O\n",
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"volume": 108.60948776509342,
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"formula_full": "Sc2 Fe2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 194
},
{
"id": "jvasp-100672",
"created_at": "2022-09-04T14:36:47.937185Z",
"updated_at": "2022-09-04T14:36:47.937203Z",
"structure_string": "Na2 Ag1 Au1 Br6\n1.0\n6.529001 -0.000000 3.769521\n2.176334 6.155602 3.769521\n-0.000000 -0.000000 7.539042\nNa Ag Au Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.751370 0.248630 0.248630 Br\n0.248630 0.248630 0.751370 Br\n0.248630 0.751370 0.751370 Br\n0.248630 0.751370 0.248630 Br\n0.751370 0.248630 0.751370 Br\n0.751369 0.751370 0.248630 Br\n",
"nsites": 10,
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],
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"density_atomic": 0.033003999359959825,
"volume": 302.99358241207324,
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"formula_full": "Na2 Ag1 Au1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-44704",
"created_at": "2022-09-04T14:38:11.033144Z",
"updated_at": "2022-09-04T14:38:11.033163Z",
"structure_string": "Li5 Mn7 O12\n1.0\n5.102361 0.099011 -0.076688\n2.316332 4.547361 0.076688\n-0.587868 0.938628 9.742438\nLi Mn O\n5 7 12\ndirect\n0.157359 0.662322 0.507947 Li\n0.331700 0.842858 0.990496 Li\n0.662321 0.157360 0.992053 Li\n0.842857 0.331701 0.509504 Li\n0.920910 0.920911 0.750000 Li\n0.583888 0.583888 0.750000 Mn\n0.416599 0.416599 0.250000 Mn\n0.507558 -0.003803 0.503715 Mn\n0.745459 0.745459 0.250000 Mn\n-0.003804 0.507558 0.996285 Mn\n0.074267 0.074267 0.250000 Mn\n0.254174 0.254174 0.750000 Mn\n0.798237 0.004780 0.376882 O\n0.994184 0.213299 0.872825 O\n0.213298 0.994185 0.627175 O\n0.167670 0.341029 0.378690 O\n0.341028 0.167670 0.121310 O\n0.310887 0.523571 0.864832 O\n0.523570 0.310888 0.635169 O\n0.473603 0.691811 0.365963 O\n0.691811 0.473604 0.134037 O\n0.651754 0.835876 0.877802 O\n0.835875 0.651755 0.622198 O\n0.004779 0.798237 0.123119 O\n",
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{
"id": "jvasp-66436",
"created_at": "2022-09-04T14:36:14.060341Z",
"updated_at": "2022-09-04T14:36:14.060352Z",
"structure_string": "Ba4 V1 Co1\n1.0\n0.000000 4.936212 4.936212\n4.936212 -0.000000 4.936212\n4.936212 4.936212 -0.000000\nBa V Co\n4 1 1\ndirect\n0.125500 0.624833 0.624833 Ba\n0.624833 0.624833 0.624833 Ba\n0.624833 0.125500 0.624833 Ba\n0.624833 0.624833 0.125500 Ba\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Co\n",
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"volume": 240.5533481731926,
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{
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"created_at": "2022-09-04T14:37:01.981316Z",
"updated_at": "2022-09-04T14:37:01.981336Z",
"structure_string": "Sr3 Pb1 S4\n1.0\n4.259850 -0.000000 0.000000\n0.000000 6.013365 0.000000\n-0.000000 -0.000000 8.523382\nSr Pb S\n3 1 4\ndirect\n0.500000 0.500000 0.248677 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.751322 Sr\n0.000000 0.000000 0.000000 Pb\n-0.000000 0.500000 0.500000 S\n0.500000 0.000000 0.747270 S\n-0.000000 0.500000 -0.000000 S\n0.500000 0.000000 0.252730 S\n",
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{
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{
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"structure_string": "V3 Si6\n1.0\n2.299707 -3.983210 0.000000\n2.299707 3.983210 0.000000\n-0.000000 0.000000 6.400496\nV Si\n3 6\ndirect\n0.500001 0.500001 0.333333 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.666667 V\n0.326439 0.163220 0.666667 Si\n0.163220 0.326439 0.000000 Si\n0.163220 0.836781 0.333333 Si\n0.673563 0.836781 0.666667 Si\n0.836781 0.673563 0.000000 Si\n0.836781 0.163220 0.333333 Si\n",
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}
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}