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{
"id": "jvasp-89326",
"created_at": "2022-09-04T14:36:12.235676Z",
"updated_at": "2022-09-04T14:36:12.235684Z",
"structure_string": "K4 C1 O4\n1.0\n5.250496 -0.222521 0.236998\n0.216283 5.250776 0.236971\n-0.241899 -0.222516 5.250262\nK C O\n4 1 4\ndirect\n0.802687 0.377327 0.377325 K\n0.377324 0.802687 0.377326 K\n0.377325 0.377328 0.802687 K\n0.802510 0.802511 0.802512 K\n0.089687 0.089686 0.089686 C\n0.248912 0.930630 0.930629 O\n0.248631 0.248632 0.248631 O\n0.930633 0.248910 0.930632 O\n0.930631 0.930631 0.248912 O\n",
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{
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"created_at": "2022-09-04T14:37:19.876718Z",
"updated_at": "2022-09-04T14:37:19.876750Z",
"structure_string": "Na8 Ti2 O8\n1.0\n5.762272 0.001507 0.003348\n2.127722 5.367734 0.010089\n2.774951 0.243979 8.258517\nNa Ti O\n8 2 8\ndirect\n0.741849 0.257338 0.488580 Na\n0.258149 0.742662 0.511420 Na\n0.444986 0.742167 0.101757 Na\n0.555013 0.257833 0.898244 Na\n0.978734 0.233952 0.065402 Na\n0.021265 0.766049 0.934599 Na\n0.889275 0.772710 0.315366 Na\n0.110724 0.227290 0.684635 Na\n0.341893 0.219785 0.257863 Ti\n0.658106 0.780215 0.742138 Ti\n0.865292 0.974780 0.695153 O\n0.134707 0.025220 0.304848 O\n0.666987 0.027096 0.135256 O\n0.333011 0.972904 0.864744 O\n0.204823 0.476502 0.122833 O\n0.795175 0.523498 0.877168 O\n0.350359 0.342124 0.437383 O\n0.649640 0.657876 0.562618 O\n",
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"volume": 255.3500126957077,
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"formula_full": "Na8 Ti2 O8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 2
},
{
"id": "jvasp-33781",
"created_at": "2022-09-04T14:36:53.490297Z",
"updated_at": "2022-09-04T14:36:53.490315Z",
"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
"nsites": 24,
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"elements": [
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"Cl"
],
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"density_atomic": 0.05434425503819978,
"volume": 441.6290182491207,
"volume_molar": 11.081467131653389,
"formula_full": "Sb2 H8 N2 Cl12",
"formula_reduced": "SbH4NCl6",
"formula_anonymous": "ABC4D6",
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"spacegroup": 15
},
{
"id": "jvasp-121229",
"created_at": "2022-09-04T14:38:54.260948Z",
"updated_at": "2022-09-04T14:38:54.260964Z",
"structure_string": "Mg2 Zn1\n1.0\n3.092168 0.000000 0.000000\n0.000000 3.107639 0.000000\n0.000000 0.000000 7.432298\nMg Zn\n2 1\ndirect\n-0.033344 0.000000 0.699049 Mg\n-0.033344 0.000000 0.300951 Mg\n0.466689 0.000000 0.000000 Zn\n",
"nsites": 3,
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"elements": [
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"density": 2.650999013674234,
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"formula_full": "Mg2 Zn1",
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"spacegroup": 47
},
{
"id": "jvasp-87220",
"created_at": "2022-09-04T14:36:01.082741Z",
"updated_at": "2022-09-04T14:36:01.082766Z",
"structure_string": "K4 C1 O4\n1.0\n5.260233 -0.001875 0.002560\n0.002579 5.260199 0.002611\n-0.001905 -0.001850 5.260195\nK C O\n4 1 4\ndirect\n0.558695 0.558728 0.133439 K\n0.133500 0.133501 0.133501 K\n0.558728 0.133440 0.558692 K\n0.133437 0.558695 0.558728 K\n0.846167 0.846166 0.846164 C\n0.687061 0.005241 0.005236 O\n0.005241 0.005237 0.687061 O\n0.687106 0.687106 0.687106 O\n0.005236 0.687059 0.005243 O\n",
"nsites": 9,
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"elements": [
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"O"
],
"chemical_system": "C-K-O",
"density": 2.651421637056066,
"density_atomic": 0.06183484567088111,
"volume": 145.5490007673493,
"volume_molar": 9.739073001092503,
"formula_full": "K4 C1 O4",
"formula_reduced": "K4CO4",
"formula_anonymous": "AB4C4",
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},
{
"id": "jvasp-20340",
"created_at": "2022-09-04T14:38:28.932920Z",
"updated_at": "2022-09-04T14:38:28.932954Z",
"structure_string": "Ca24 N16\n1.0\n9.316271 -0.000000 -3.293799\n-4.658135 8.068127 -3.293799\n0.000000 0.000000 9.881397\nCa N\n24 16\ndirect\n0.455735 0.463207 0.227522 Ca\n0.228213 0.272478 0.735684 Ca\n0.036793 0.492529 0.764316 Ca\n0.492529 0.764316 0.036793 Ca\n0.735684 0.228213 0.272478 Ca\n0.007471 0.044265 0.271787 Ca\n0.463207 0.227522 0.455736 Ca\n0.963207 0.507471 0.235684 Ca\n0.271787 0.007471 0.044265 Ca\n0.771787 0.727522 0.264316 Ca\n0.772478 0.544265 0.536793 Ca\n0.544264 0.536793 0.772478 Ca\n0.235684 0.963208 0.507471 Ca\n0.727522 0.264316 0.771787 Ca\n0.955735 0.728213 0.992529 Ca\n0.507471 0.235684 0.963207 Ca\n0.264316 0.771787 0.727522 Ca\n0.728213 0.992530 0.955736 Ca\n0.227522 0.455736 0.463207 Ca\n0.536793 0.772478 0.544265 Ca\n0.764316 0.036793 0.492529 Ca\n0.272478 0.735684 0.228213 Ca\n0.044264 0.271787 0.007471 Ca\n0.992529 0.955736 0.728213 Ca\n0.039570 0.750000 0.789570 N\n0.789570 0.039570 0.750000 N\n0.460430 0.250000 0.710430 N\n0.710430 0.460430 0.250000 N\n0.750000 0.789570 0.039570 N\n0.750000 0.289570 0.539570 N\n0.960430 0.250000 0.210430 N\n0.539570 0.750000 0.289570 N\n0.289570 0.539570 0.750000 N\n0.250000 0.210430 0.960430 N\n-0.000000 0.500000 -0.000000 N\n0.500000 0.000000 -0.000000 N\n-0.000000 -0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.210430 0.960431 0.250000 N\n0.250000 0.710430 0.460430 N\n",
"nsites": 40,
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"elements": [
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"density": 2.651508249899811,
"density_atomic": 0.05385509598386222,
"volume": 742.7337983388995,
"volume_molar": 11.182118702015766,
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"spacegroup": 206
},
{
"id": "jvasp-119057",
"created_at": "2022-09-04T14:38:50.207974Z",
"updated_at": "2022-09-04T14:38:50.208004Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.164977 -0.000000 0.000000\n0.000000 5.115752 0.006663\n-0.000000 -0.001061 7.320674\nMg Si H O\n2 2 12 12\ndirect\n0.008020 0.752297 0.251245 Mg\n0.508020 0.247703 0.748754 Mg\n0.507691 0.252156 0.249337 Si\n0.007690 0.747844 0.750662 Si\n0.687660 0.591294 0.952096 H\n0.187660 0.408706 0.047903 H\n0.354413 0.929380 0.450097 H\n0.957505 0.227834 0.268950 H\n0.457505 0.772166 0.731049 H\n0.854414 0.070620 0.549902 H\n0.042689 0.299399 0.774465 H\n0.708413 0.035013 0.013195 H\n0.208412 0.964987 0.986804 H\n0.794988 0.539872 0.509801 H\n0.294987 0.460128 0.490198 H\n0.542690 0.700601 0.225534 H\n0.849866 0.052806 0.685640 O\n0.349866 0.947194 0.314359 O\n0.666861 0.560970 0.187029 O\n0.166861 0.439030 0.812970 O\n0.812839 0.111549 0.311198 O\n0.041963 0.870600 0.980290 O\n0.541964 0.129399 0.019708 O\n0.963984 0.628920 0.520413 O\n0.463984 0.371079 0.479586 O\n0.204111 0.399989 0.184393 O\n0.312838 0.888451 0.688801 O\n0.704111 0.600011 0.815606 O\n",
"nsites": 28,
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],
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"density_atomic": 0.14475347795265844,
"volume": 193.43231261881934,
"volume_molar": 4.160273621867337,
"formula_full": "Mg2 Si2 H12 O12",
"formula_reduced": "MgSi(HO)6",
"formula_anonymous": "ABC6D6",
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"spacegroup": 4
},
{
"id": "jvasp-44591",
"created_at": "2022-09-04T14:38:32.350206Z",
"updated_at": "2022-09-04T14:38:32.350245Z",
"structure_string": "Na4 Cr2 C2 S2 O14\n1.0\n0.000000 5.076371 0.036773\n7.240806 0.000000 0.000000\n0.000000 -0.171189 -8.657943\nNa Cr C S O\n4 2 2 2 14\ndirect\n0.758795 -0.002054 0.218458 Na\n0.758795 0.502054 0.218458 Na\n0.241205 0.497947 0.781542 Na\n0.241205 0.002054 0.781542 Na\n0.215417 0.250000 0.365641 Cr\n0.784582 0.750000 0.634359 Cr\n0.278559 0.250000 0.085455 C\n0.721441 0.750000 0.914545 C\n0.280387 0.750000 0.396838 S\n0.719612 0.250000 0.603162 S\n0.525681 0.750000 0.810652 O\n0.798591 0.082226 0.687580 O\n0.798591 0.417774 0.687580 O\n0.162179 0.750000 0.554296 O\n0.422863 0.250000 0.577152 O\n0.577136 0.750000 0.422848 O\n0.046374 0.250000 0.149335 O\n0.201409 0.582226 0.312421 O\n0.201409 0.917775 0.312421 O\n0.474319 0.250000 0.189348 O\n0.953625 0.750000 0.850665 O\n0.687818 0.750000 0.057533 O\n0.837820 0.250000 0.445704 O\n0.312181 0.250000 0.942467 O\n",
"nsites": 24,
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"formula_full": "Na4 Cr2 C2 S2 O14",
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"spacegroup": 11
},
{
"id": "jvasp-120284",
"created_at": "2022-09-04T14:38:53.433707Z",
"updated_at": "2022-09-04T14:38:53.433741Z",
"structure_string": "Li2 F2\n1.0\n2.795511 0.432801 -0.280907\n-1.039136 -2.646135 -0.028144\n0.778346 1.271546 -4.692655\nLi F\n2 2\ndirect\n0.080770 0.056789 0.171260 Li\n0.580805 0.556780 0.671273 Li\n0.330813 0.806846 0.421296 F\n0.830799 0.306825 0.921286 F\n",
"nsites": 4,
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{
"id": "jvasp-97505",
"created_at": "2022-09-04T14:35:51.608924Z",
"updated_at": "2022-09-04T14:35:51.608954Z",
"structure_string": "V3 H4 O8\n1.0\n8.598914 1.721418 -1.589524\n-8.598914 1.721418 1.589524\n0.408746 0.000000 5.948921\nV H O\n3 4 8\ndirect\n0.000000 -0.000000 0.500000 V\n0.806721 0.193280 0.658143 V\n0.193280 0.806721 0.341857 V\n0.917585 0.082416 0.097963 H\n0.082416 0.917585 0.902037 H\n0.791187 0.208814 0.083740 H\n0.208814 0.791187 0.916260 H\n0.963665 0.036336 0.213182 O\n0.036336 0.963665 0.786818 O\n0.894638 0.105363 0.576179 O\n0.105363 0.894638 0.423821 O\n0.827204 0.172797 0.968604 O\n0.172798 0.827203 0.031396 O\n0.739706 0.260295 0.356481 O\n0.260295 0.739706 0.643519 O\n",
"nsites": 15,
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"elements": [
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"formula_full": "V3 H4 O8",
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{
"id": "jvasp-37022",
"created_at": "2022-09-04T14:38:09.734253Z",
"updated_at": "2022-09-04T14:38:09.734279Z",
"structure_string": "K6 O3\n1.0\n4.189930 0.000086 0.000407\n-0.000149 6.982828 -0.000306\n-0.000491 -3.491164 6.047531\nK O\n6 3\ndirect\n0.067265 0.922624 0.257436 K\n0.567193 0.332069 0.405356 K\n0.567206 0.070700 0.666962 K\n0.067222 0.741589 0.666803 K\n0.567191 0.593676 0.928332 K\n0.067210 0.332239 0.076421 K\n0.567765 0.665486 0.333548 O\n0.067174 0.332160 0.666879 O\n0.566933 0.998812 0.000216 O\n",
"nsites": 9,
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],
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"density_atomic": 0.0508671349201996,
"volume": 176.93152983983092,
"volume_molar": 11.838961973084466,
"formula_full": "K6 O3",
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"spacegroup": 189
},
{
"id": "jvasp-115704",
"created_at": "2022-09-04T14:38:47.502502Z",
"updated_at": "2022-09-04T14:38:47.502524Z",
"structure_string": "Li1 Br1 O1\n1.0\n5.810529 2.173510 0.000000\n2.574261 3.799496 0.000000\n0.000000 0.000000 3.906782\nLi Br O\n1 1 1\ndirect\n0.423391 -0.054681 0.000000 Li\n-0.096361 -0.041970 0.000000 Br\n-0.055004 0.315398 0.000000 O\n",
"nsites": 3,
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"elements": [
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"density": 2.652181871101776,
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"volume": 64.39118894591205,
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"formula_full": "Li1 Br1 O1",
"formula_reduced": "LiBrO",
"formula_anonymous": "ABC",
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"spacegroup": 6
}
]
}