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{
"id": "jvasp-32151",
"created_at": "2022-09-04T14:36:54.488790Z",
"updated_at": "2022-09-04T14:36:54.488804Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701466 -0.000060 0.120984\n-0.000061 5.644089 0.000134\n0.122329 0.000141 5.777092\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.939945 0.999930 0.758004 H\n0.803881 0.159767 0.996698 H\n0.803836 0.840168 0.996738 H\n0.229496 0.149687 0.020615 H\n0.229468 0.850160 0.020632 H\n0.107129 0.999935 0.243173 H\n0.482203 0.499944 0.492384 Pb\n0.902360 0.999952 0.945536 C\n0.129992 0.999932 0.064428 N\n0.434075 0.499938 0.986918 Cl\n0.440091 0.999946 0.529317 Cl\n0.975511 0.499941 0.441336 Cl\n",
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{
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"structure_string": "V4 O8 F4\n1.0\n9.166639 0.000000 -0.179871\n0.000000 5.217628 0.000000\n-4.363867 0.000000 4.668916\nV O F\n4 8 4\ndirect\n0.289516 0.380624 0.539629 V\n0.289516 0.119376 0.039629 V\n0.710484 0.619376 0.460372 V\n0.710484 0.880624 0.960372 V\n0.773869 0.749577 0.773909 O\n0.226132 0.249577 0.726092 O\n0.773869 0.750423 0.273909 O\n0.226132 0.250423 0.226092 O\n0.487436 0.017759 0.737188 O\n0.512564 0.517760 0.762814 O\n0.487436 0.482241 0.237187 O\n0.512564 0.982241 0.262814 O\n0.128683 0.847752 0.879095 F\n0.128683 0.652248 0.379095 F\n0.871318 0.152248 0.120906 F\n0.871318 0.347752 0.620906 F\n",
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{
"id": "jvasp-3870",
"created_at": "2022-09-04T14:35:42.506971Z",
"updated_at": "2022-09-04T14:35:42.506982Z",
"structure_string": "Rb2 Se1 Cl6\n1.0\n6.113069 0.000000 3.529382\n2.037690 5.763457 3.529382\n0.000000 0.000000 7.058764\nRb Se Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.749999 Rb\n0.000000 0.000000 0.000000 Se\n0.244263 0.755738 0.755736 Cl\n0.244263 0.755738 0.244262 Cl\n0.755737 0.244263 0.755736 Cl\n0.755737 0.244263 0.244262 Cl\n0.755737 0.755738 0.244262 Cl\n0.244263 0.244263 0.755737 Cl\n",
"nsites": 9,
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],
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"density_atomic": 0.036188575831946665,
"volume": 248.69726959674804,
"volume_molar": 16.640999601547612,
"formula_full": "Rb2 Se1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-7130",
"created_at": "2022-09-04T14:38:32.447240Z",
"updated_at": "2022-09-04T14:38:32.447260Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701355 0.000051 0.120204\n0.000049 5.643609 -0.000216\n0.122026 -0.000209 5.776681\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.940255 0.999896 0.757797 H\n0.803901 0.159785 -0.003676 H\n0.803866 0.840148 -0.003628 H\n0.229469 0.149702 0.020825 H\n0.229446 0.850152 0.020858 H\n0.106812 0.999979 0.243247 H\n0.482234 0.499940 0.492520 Pb\n0.902437 -0.000057 0.945299 C\n0.129912 0.999944 0.064517 N\n0.434063 0.499941 0.987086 Cl\n0.440049 0.999939 0.529559 Cl\n0.975535 0.499930 0.441377 Cl\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.0891081695456157,
"density_atomic": 0.06458941071216617,
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"volume_molar": 9.32372767238401,
"formula_full": "H6 Pb1 C1 N1 Cl3",
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{
"id": "jvasp-98390",
"created_at": "2022-09-04T14:36:21.006200Z",
"updated_at": "2022-09-04T14:36:21.006224Z",
"structure_string": "Rb6 Si10 O23\n1.0\n8.104686 0.000000 0.000000\n0.000000 8.085766 -4.658753\n0.000000 0.078873 9.483127\nRb Si O\n6 10 23\ndirect\n0.500000 0.260094 0.243420 Rb\n0.500000 0.772073 0.000000 Rb\n0.500000 0.016674 0.756581 Rb\n0.000000 0.769594 0.000000 Rb\n0.000000 0.253913 0.238708 Rb\n0.000000 0.015205 0.761292 Rb\n0.812321 0.702547 0.341066 Si\n0.690156 0.030883 0.406296 Si\n0.690156 0.624587 0.593704 Si\n0.701087 0.414490 0.000000 Si\n0.187680 0.361481 0.658935 Si\n0.309844 0.624587 0.593704 Si\n0.309844 0.030883 0.406296 Si\n0.812321 0.361481 0.658935 Si\n0.298914 0.414490 0.000000 Si\n0.187680 0.702547 0.341066 Si\n0.771471 0.439113 0.849128 O\n0.500000 0.640610 0.539878 O\n0.746370 0.009357 0.237194 O\n0.307188 0.436714 0.574023 O\n0.000000 0.774011 0.358872 O\n0.746370 0.772163 0.762806 O\n0.253631 0.772163 0.762806 O\n0.751480 0.250894 0.000000 O\n0.692813 0.436714 0.574023 O\n0.500000 0.443521 0.000000 O\n0.800057 0.161849 0.567636 O\n0.199943 0.594213 0.432364 O\n0.228529 0.439113 0.849128 O\n0.307188 0.862692 0.425978 O\n0.253631 0.009357 0.237194 O\n0.248521 0.250894 0.000000 O\n0.199943 0.161849 0.567636 O\n0.000000 0.415139 0.641129 O\n0.228529 0.589986 0.150873 O\n0.771471 0.589986 0.150873 O\n0.692813 0.862692 0.425978 O\n0.500000 0.100732 0.460123 O\n0.800057 0.594213 0.432364 O\n",
"nsites": 39,
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"elements": [
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],
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"density": 3.0891465236662303,
"density_atomic": 0.06245676253118437,
"volume": 624.4319817334028,
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"formula_full": "Rb6 Si10 O23",
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"spacegroup": 38
},
{
"id": "jvasp-101369",
"created_at": "2022-09-04T14:36:22.359018Z",
"updated_at": "2022-09-04T14:36:22.359042Z",
"structure_string": "Mn4 Si2 P8 O28\n1.0\n5.037461 0.000043 -0.000015\n-2.518946 8.331063 -2.016575\n0.000028 -0.010024 12.447651\nMn Si P O\n4 2 8 28\ndirect\n0.092221 0.491566 0.631280 Mn\n0.400814 0.491573 0.131276 Mn\n0.599930 0.507091 0.867870 Mn\n0.908537 0.507083 0.367883 Mn\n0.157813 0.999337 0.749589 Si\n0.842928 0.999323 0.249577 Si\n0.692828 0.730205 0.586639 P\n0.038825 0.730210 0.086634 P\n0.488337 0.240795 0.629541 P\n0.753859 0.240796 0.129550 P\n0.512437 0.757851 0.369617 P\n0.246866 0.757869 0.869615 P\n0.307941 0.268437 0.412523 P\n0.961894 0.268446 0.912526 P\n0.484039 0.275101 0.114310 O\n0.130788 0.818124 0.987241 O\n0.312001 0.180522 0.511915 O\n0.609420 0.621618 0.299641 O\n-0.012916 0.377039 0.199516 O\n0.391361 0.377039 0.699506 O\n0.013643 0.621635 0.799641 O\n0.033307 0.130816 0.826702 O\n0.792462 0.275102 0.614301 O\n0.901888 0.867822 0.672463 O\n0.967394 0.867831 0.172458 O\n0.098885 0.130817 0.326698 O\n0.779578 0.591204 0.046544 O\n0.187712 0.407443 0.452615 O\n0.221151 0.407446 0.952610 O\n0.813057 0.591197 0.546551 O\n0.282828 0.695168 0.132949 O\n0.586983 0.303477 0.366204 O\n0.717899 0.303492 0.866206 O\n0.413783 0.695168 0.632955 O\n0.869919 0.180538 0.011921 O\n0.688789 0.818112 0.487241 O\n0.387292 0.081697 0.672158 O\n0.304957 0.916985 0.827017 O\n0.613464 0.916959 0.327010 O\n0.695793 0.081684 0.172154 O\n0.516676 0.723555 0.884861 O\n0.208316 0.723535 0.384867 O\n",
"nsites": 42,
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"elements": [
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"density_atomic": 0.08041430520536995,
"volume": 522.2951301106971,
"volume_molar": 7.488892361402695,
"formula_full": "Mn4 Si2 P8 O28",
"formula_reduced": "Mn2Si(P2O7)2",
"formula_anonymous": "AB2C4D14",
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"spacegroup": 15
},
{
"id": "jvasp-42725",
"created_at": "2022-09-04T14:37:51.375402Z",
"updated_at": "2022-09-04T14:37:51.375427Z",
"structure_string": "Li3 Fe2 Si2 O8\n1.0\n4.952505 -0.106895 -0.016322\n-0.134408 5.253843 0.051472\n-0.112964 -0.081643 6.545040\nLi Fe Si O\n3 2 2 8\ndirect\n0.493194 0.158877 0.506456 Li\n0.504645 0.650495 0.278352 Li\n0.996260 0.846854 0.508871 Li\n0.487365 0.171431 0.991486 Fe\n0.025973 0.819201 0.000504 Fe\n-0.006303 0.325372 0.263819 Si\n0.492634 0.670349 0.736800 Si\n0.113694 0.182957 0.456509 O\n0.099526 0.185749 0.049272 O\n0.656388 0.310042 0.242718 O\n0.554608 0.367344 0.757171 O\n0.100130 0.631404 0.245325 O\n0.166996 0.719843 0.752326 O\n0.622317 0.819497 0.953801 O\n0.608959 0.801482 0.531300 O\n",
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"volume": 170.2174020896892,
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"formula_full": "Li3 Fe2 Si2 O8",
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{
"id": "jvasp-116892",
"created_at": "2022-09-04T14:38:34.729084Z",
"updated_at": "2022-09-04T14:38:34.729110Z",
"structure_string": "Na5 Ni2 P2 C2 O14\n1.0\n6.472785 -0.000000 0.000000\n0.000000 5.084320 0.121404\n-0.000000 -0.045407 8.855976\nNa Ni P C O\n5 2 2 2 14\ndirect\n0.262732 0.240202 0.257030 Na\n0.737268 0.240202 0.257030 Na\n0.753687 0.756425 0.741540 Na\n0.246312 0.756425 0.741540 Na\n-0.000000 0.228743 0.923297 Na\n-0.000000 0.777272 0.350869 Ni\n0.500000 0.221785 0.653381 Ni\n-0.000000 0.295063 0.580915 P\n0.500000 0.707113 0.420595 P\n-0.000000 0.720185 0.067962 C\n0.500000 0.280675 0.927216 C\n-0.000000 0.600059 0.553951 O\n0.500000 0.483215 0.834289 O\n0.187562 0.217727 0.683085 O\n0.812437 0.217727 0.683085 O\n0.500000 0.849295 0.572818 O\n0.500000 0.400926 0.454424 O\n-0.000000 0.944146 0.137491 O\n0.691896 0.778604 0.323836 O\n0.308104 0.778604 0.323836 O\n-0.000000 0.507925 0.150963 O\n0.500000 0.055132 0.855880 O\n0.500000 0.294241 0.068474 O\n-0.000000 0.157425 0.428537 O\n-0.000000 0.713931 0.922912 O\n",
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{
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"structure_string": "Mg24 As16\n1.0\n10.140058 -0.000000 -3.585052\n-5.070028 8.781548 -3.585052\n0.000000 0.000000 10.755155\nMg As\n24 16\ndirect\n0.024415 0.492705 0.758841 Mg\n0.531710 0.524416 0.765576 Mg\n0.241160 0.975585 0.507295 Mg\n0.734425 0.258840 0.766137 Mg\n0.968290 0.733864 0.992706 Mg\n0.258840 0.766136 0.734425 Mg\n0.992705 0.968290 0.733865 Mg\n0.524415 0.765575 0.531711 Mg\n0.765575 0.531710 0.524416 Mg\n0.733864 0.992706 0.968291 Mg\n0.766136 0.734425 0.258841 Mg\n0.975585 0.507295 0.241160 Mg\n0.507295 0.241160 0.975585 Mg\n0.007295 0.031710 0.266136 Mg\n0.475585 0.234425 0.468290 Mg\n0.233864 0.265575 0.741160 Mg\n0.266136 0.007295 0.031710 Mg\n0.468290 0.475585 0.234425 Mg\n0.234425 0.468290 0.475585 Mg\n0.265575 0.741160 0.233864 Mg\n0.031710 0.266136 0.007295 Mg\n0.492705 0.758840 0.024416 Mg\n0.741160 0.233864 0.265575 Mg\n0.758840 0.024415 0.492706 Mg\n0.500000 0.000000 0.000000 As\n0.227894 0.977894 0.250000 As\n-0.000000 0.500000 0.000000 As\n0.250000 0.227894 0.977895 As\n0.272106 0.522106 0.750001 As\n0.522106 0.750000 0.272106 As\n0.977894 0.250000 0.227894 As\n0.772106 0.022106 0.750001 As\n0.750000 0.772106 0.022106 As\n0.727894 0.477894 0.250000 As\n0.477894 0.250000 0.727895 As\n0.022106 0.750000 0.772107 As\n0.250000 0.727894 0.477895 As\n-0.000000 -0.000000 0.500000 As\n0.750000 0.272106 0.522106 As\n0.500000 0.500000 0.500000 As\n",
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{
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"created_at": "2022-09-04T14:37:41.902498Z",
"updated_at": "2022-09-04T14:37:41.902529Z",
"structure_string": "Be12 Mo1\n1.0\n3.890098 -0.000013 1.601763\n1.945032 5.105875 0.800882\n0.000999 -0.000000 5.522185\nBe Mo\n12 1\ndirect\n0.500000 0.000000 0.499999 Be\n-0.000000 0.500000 -0.000000 Be\n0.500000 0.500000 -0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.350327 0.649660 0.649659 Be\n0.000000 0.350342 0.649657 Be\n0.000000 0.649657 0.350342 Be\n0.649673 0.350340 0.350339 Be\n0.288367 0.211620 0.211619 Be\n0.500000 0.788389 0.211610 Be\n0.500000 0.211611 0.788388 Be\n0.711633 0.788380 0.788379 Be\n0.000000 0.000000 0.000000 Mo\n",
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{
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"created_at": "2022-09-04T14:35:55.967068Z",
"updated_at": "2022-09-04T14:35:55.967090Z",
"structure_string": "Li6 Co2 O4 F2\n1.0\n5.428876 0.223794 -0.041682\n0.581716 5.137766 -0.003396\n0.273759 2.566987 5.060333\nLi Co O F\n6 2 4 2\ndirect\n0.883703 0.243630 0.368483 Li\n0.841010 0.837133 0.974799 Li\n0.579647 0.001388 0.287287 Li\n0.420354 -0.001389 0.712713 Li\n0.158991 0.162868 0.025200 Li\n0.116298 0.756370 0.631516 Li\n0.642128 0.524566 0.658288 Co\n0.357873 0.475435 0.341711 Co\n0.757380 0.866153 0.639424 O\n0.668958 0.619386 0.282542 O\n0.331044 0.380615 0.717457 O\n0.242621 0.133848 0.360575 O\n0.810782 0.201391 0.037144 F\n0.189220 0.798609 -0.037144 F\n",
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{
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"created_at": "2022-09-04T14:38:53.812248Z",
"updated_at": "2022-09-04T14:38:53.812279Z",
"structure_string": "B1 H1 O2\n1.0\n1.248441 0.720788 4.360960\n-1.248441 0.720788 4.360960\n-0.000000 -1.441576 4.360960\nB H O\n1 1 2\ndirect\n0.004566 0.004566 0.004566 B\n0.517509 0.517509 0.517509 H\n0.395988 0.395988 0.395988 O\n0.595338 0.595338 0.595338 O\n",
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"density": 3.0902253251932055,
"density_atomic": 0.16988344807250577,
"volume": 23.545554586888368,
"volume_molar": 3.544866099862635,
"formula_full": "B1 H1 O2",
"formula_reduced": "BHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.622937395833333,
"spacegroup": 160
}
]
}