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{
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{
"id": "jvasp-47556",
"created_at": "2022-09-04T14:37:03.007395Z",
"updated_at": "2022-09-04T14:37:03.007420Z",
"structure_string": "Li4 Ti4 Co2 O12\n1.0\n5.161769 -0.045473 0.000000\n2.528481 4.394316 -0.000000\n0.000000 -0.000000 10.277608\nLi Ti Co O\n4 4 2 12\ndirect\n0.500000 0.169323 0.750000 Li\n0.500000 0.330678 0.250000 Li\n0.499999 0.669324 0.750000 Li\n0.499999 0.830678 0.250000 Li\n0.323729 0.338136 0.000000 Ti\n0.323729 0.838136 0.500000 Ti\n0.676270 0.161865 0.500000 Ti\n0.676270 0.661866 0.000000 Ti\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.632275 0.363145 0.890286 O\n0.632275 0.004580 0.109714 O\n0.367724 0.636856 0.109714 O\n0.367724 0.495421 0.609714 O\n0.367725 0.136856 0.390286 O\n-0.000000 0.158628 0.598746 O\n0.367724 0.995422 0.890286 O\n-0.000000 0.658628 0.901255 O\n-0.000000 0.341373 0.098745 O\n0.632275 0.504580 0.390286 O\n-0.000001 0.841373 0.401255 O\n0.632274 0.863146 0.609714 O\n",
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"formula_full": "Li4 Ti4 Co2 O12",
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{
"id": "jvasp-59748",
"created_at": "2022-09-04T14:38:33.447237Z",
"updated_at": "2022-09-04T14:38:33.447262Z",
"structure_string": "Hg4 Os4 O14\n1.0\n6.360329 0.000000 3.672138\n2.120109 5.996575 3.672138\n-0.000000 -0.000000 7.344274\nHg Os O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 -0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.063781 0.686218 0.063782 O\n0.686219 0.063781 0.686219 O\n0.686219 0.063781 0.063781 O\n0.625000 0.625000 0.625000 O\n0.936219 0.313781 0.313781 O\n0.313782 0.936218 0.313782 O\n0.313781 0.313781 0.936218 O\n0.936219 0.936218 0.313782 O\n0.936219 0.313781 0.936219 O\n0.063781 0.686218 0.686219 O\n0.313782 0.936218 0.936219 O\n0.375000 0.375000 0.375000 O\n0.686219 0.686218 0.063782 O\n0.063781 0.063781 0.686218 O\n",
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"density": 10.59517001462797,
"density_atomic": 0.0785400112091501,
"volume": 280.1120048406225,
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"formula_full": "Hg4 Os4 O14",
"formula_reduced": "Hg2Os2O7",
"formula_anonymous": "A2B2C7",
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"spacegroup": 227
},
{
"id": "jvasp-8087",
"created_at": "2022-09-04T14:37:06.385210Z",
"updated_at": "2022-09-04T14:37:06.385237Z",
"structure_string": "Rb2 Cu2 C4\n1.0\n4.929310 -0.000000 0.000000\n0.000000 4.929310 0.000000\n0.000000 0.000000 8.150357\nRb Cu C\n2 2 4\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.873324 0.500000 0.500000 C\n0.500000 0.873324 0.000000 C\n0.126676 0.500000 0.500000 C\n0.500000 0.126676 0.000000 C\n",
"nsites": 8,
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"volume": 198.03816559087116,
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"formula_full": "Rb2 Cu2 C4",
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"formula_anonymous": "ABC2",
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"spacegroup": 131
},
{
"id": "jvasp-116500",
"created_at": "2022-09-04T14:38:41.892349Z",
"updated_at": "2022-09-04T14:38:41.892376Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n4.528735 -0.007413 2.184483\n3.647866 2.683759 2.184483\n0.057758 0.018905 8.792746\nLi Mn Co O\n3 2 1 6\ndirect\n0.331849 0.331852 0.848544 Li\n-0.000001 0.000001 0.500000 Li\n0.668149 0.668151 0.151456 Li\n0.672535 0.672539 0.680818 Mn\n0.327462 0.327464 0.319182 Mn\n0.000000 0.000000 0.000000 Co\n0.347437 0.347438 0.066851 O\n0.016671 0.016673 0.765957 O\n0.674009 0.674012 0.403980 O\n0.325989 0.325991 0.596020 O\n0.983326 0.983330 0.234043 O\n0.652561 0.652565 0.933148 O\n",
"nsites": 12,
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"elements": [
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],
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"formula_full": "Li3 Mn2 Co1 O6",
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{
"id": "jvasp-109419",
"created_at": "2022-09-04T14:38:19.302443Z",
"updated_at": "2022-09-04T14:38:19.302470Z",
"structure_string": "Hf1 Cr1 Ag1 S4\n1.0\n3.595177 0.000000 0.000000\n0.000000 6.112719 0.113243\n-0.000000 -0.049668 6.447354\nHf Cr Ag S\n1 1 1 4\ndirect\n0.500000 -0.000000 -0.000000 Hf\n-0.000000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.499999 Ag\n-0.000000 0.825415 0.224355 S\n0.500000 0.343926 0.213940 S\n0.500000 0.656074 0.786059 S\n-0.000000 0.174584 0.775644 S\n",
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"density_atomic": 0.0493969163874227,
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"formula_full": "Hf1 Cr1 Ag1 S4",
"formula_reduced": "HfCrAgS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 10
},
{
"id": "jvasp-115277",
"created_at": "2022-09-04T14:38:45.999892Z",
"updated_at": "2022-09-04T14:38:45.999911Z",
"structure_string": "B1 As1 O2\n1.0\n2.640000 0.000000 -0.000000\n0.000000 2.640000 0.000000\n0.000000 0.000000 5.969856\nB As O\n1 1 2\ndirect\n0.500000 0.500000 0.595076 B\n0.000000 0.000000 0.135991 As\n0.000000 0.000000 0.474951 O\n0.500000 0.500000 0.803983 O\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.09613649449274538,
"volume": 41.607508377600006,
"volume_molar": 6.264156803069662,
"formula_full": "B1 As1 O2",
"formula_reduced": "BAsO2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-122004",
"created_at": "2022-09-04T14:38:54.672926Z",
"updated_at": "2022-09-04T14:38:54.672942Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n2.889975 0.008588 -0.687491\n-0.813750 5.699144 -1.339327\n0.028266 0.014701 6.390171\nLi Mn Co O\n3 2 1 6\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.659373 0.834499 0.328896 Li\n0.340627 0.165500 0.671103 Li\n0.678469 0.323949 0.332505 Mn\n0.321531 0.676051 0.667494 Mn\n0.000000 0.000000 0.000000 Co\n0.466903 0.773950 0.987119 O\n0.199933 0.083147 0.321280 O\n0.857892 0.421933 0.657446 O\n0.533096 0.226050 0.012881 O\n0.142107 0.578067 0.342553 O\n0.800067 0.916852 0.678719 O\n",
"nsites": 12,
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],
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"density_atomic": 0.11377774932204893,
"volume": 105.46877637765442,
"volume_molar": 5.292898476093316,
"formula_full": "Li3 Mn2 Co1 O6",
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"formula_anonymous": "AB2C3D6",
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"spacegroup": 2
},
{
"id": "jvasp-69134",
"created_at": "2022-09-04T14:36:09.502182Z",
"updated_at": "2022-09-04T14:36:09.502207Z",
"structure_string": "Ba1 Hf2 Br1\n1.0\n-2.135279 2.135279 7.319276\n2.135279 -2.135279 7.319276\n2.135279 2.135279 -7.319276\nBa Hf Br\n1 2 1\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Hf\n0.750000 0.250000 0.500000 Br\n",
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"spacegroup": 139
},
{
"id": "jvasp-46456",
"created_at": "2022-09-04T14:38:12.786772Z",
"updated_at": "2022-09-04T14:38:12.786804Z",
"structure_string": "Li6 V2 B2 P2 O14\n1.0\n0.000000 5.007745 0.024967\n6.334768 0.000000 0.000000\n0.000000 -0.858802 -8.343326\nLi V B P O\n6 2 2 2 14\ndirect\n0.227596 0.750000 0.095088 Li\n0.734365 -0.003387 0.243168 Li\n0.734365 0.503387 0.243168 Li\n0.265637 0.496613 0.756832 Li\n0.265637 0.003387 0.756832 Li\n0.772406 0.250000 0.904912 Li\n0.210352 0.250000 0.316774 V\n0.789650 0.750000 0.683226 V\n0.696240 0.750000 0.962397 B\n0.303761 0.250000 0.037603 B\n0.266214 0.750000 0.418625 P\n0.733787 0.250000 0.581375 P\n0.504817 0.750000 0.824660 O\n0.830378 0.061186 0.691919 O\n0.830378 0.438814 0.691919 O\n0.424919 0.250000 0.544389 O\n0.136687 0.750000 0.576204 O\n0.863314 0.250000 0.423796 O\n0.621194 0.750000 0.112554 O\n0.169624 0.561186 0.308081 O\n0.169624 0.938814 0.308081 O\n0.495185 0.250000 0.175340 O\n0.043110 0.250000 0.080390 O\n0.956892 0.750000 0.919610 O\n0.575083 0.750000 0.455611 O\n0.378808 0.250000 0.887446 O\n",
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"formula_full": "Li6 V2 B2 P2 O14",
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"spacegroup": 11
},
{
"id": "jvasp-101731",
"created_at": "2022-09-04T14:36:40.445029Z",
"updated_at": "2022-09-04T14:36:40.445049Z",
"structure_string": "Cr1 Fe1 Sb4\n1.0\n3.271176 -0.000000 0.000000\n0.000000 5.926727 0.008554\n0.000000 0.002393 6.710478\nCr Fe Sb\n1 1 4\ndirect\n0.500001 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500001 0.301244 0.865715 Sb\n0.500001 0.698756 0.134284 Sb\n-0.000000 0.819305 0.651096 Sb\n-0.000000 0.180695 0.348904 Sb\n",
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"formula_full": "Cr1 Fe1 Sb4",
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{
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"created_at": "2022-09-04T14:38:54.254474Z",
"updated_at": "2022-09-04T14:38:54.254497Z",
"structure_string": "P3 S1\n1.0\n3.088364 -0.000000 -0.988933\n-0.013687 4.208212 -0.042742\n0.291374 -0.218491 6.226770\nP S\n3 1\ndirect\n0.639314 0.211960 0.278630 P\n0.093728 0.525437 0.187457 P\n0.901584 0.466983 0.803174 P\n0.365367 0.795620 0.730739 S\n",
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},
{
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"updated_at": "2022-09-04T14:38:07.622746Z",
"structure_string": "Ni6 P24\n1.0\n4.840958 0.000000 0.009935\n0.000000 14.156597 0.000000\n-1.448458 0.000000 6.926654\nNi P\n6 24\ndirect\n-0.000000 0.500000 0.500000 Ni\n0.144155 0.329725 0.878050 Ni\n0.000000 0.000000 0.000000 Ni\n0.144156 0.170275 0.378051 Ni\n0.855844 0.829726 0.621949 Ni\n0.855845 0.670275 0.121950 Ni\n0.504580 0.283613 0.452639 P\n0.640761 0.892664 0.864342 P\n0.747210 0.115424 0.791312 P\n0.495420 0.783613 0.047361 P\n0.789270 0.448643 0.746229 P\n0.640762 0.607336 0.364342 P\n0.623003 0.554585 0.927758 P\n0.747210 0.384576 0.291312 P\n0.789270 0.051357 0.246229 P\n0.623003 0.945415 0.427758 P\n0.376997 0.445415 0.072242 P\n0.252790 0.884576 0.208688 P\n0.359239 0.107336 0.135658 P\n0.925329 0.227647 0.622915 P\n0.504580 0.216387 0.952639 P\n0.376997 0.054585 0.572242 P\n0.359238 0.392664 0.635658 P\n0.210730 0.551357 0.253771 P\n0.252790 0.615425 0.708688 P\n0.210730 0.948643 0.753771 P\n0.074671 0.772353 0.377085 P\n0.074671 0.727647 0.877085 P\n0.495420 0.716387 0.547361 P\n0.925329 0.272353 0.122915 P\n",
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}
]
}