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{
"id": "jvasp-57186",
"created_at": "2022-09-04T14:38:33.906206Z",
"updated_at": "2022-09-04T14:38:33.906220Z",
"structure_string": "Na2 Mg2 B2 O6\n1.0\n4.946574 0.000000 0.883802\n2.473287 4.429226 0.441901\n0.044496 0.000000 5.522599\nNa Mg B O\n2 2 2 6\ndirect\n0.334314 0.331374 0.250000 Na\n0.665686 0.668627 0.750000 Na\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.668069 0.663863 0.250000 B\n0.331931 0.336138 0.750000 B\n0.187178 0.181408 0.697929 O\n0.824427 0.351144 0.250000 O\n0.631414 0.181408 0.802071 O\n0.368586 0.818593 0.197929 O\n0.175573 0.648857 0.750000 O\n0.812822 0.818593 0.302071 O\n",
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{
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"created_at": "2022-09-04T14:37:58.706077Z",
"updated_at": "2022-09-04T14:37:58.706101Z",
"structure_string": "K6 Mn4 O16\n1.0\n0.000000 7.830516 0.017806\n5.735990 0.000000 0.000000\n0.000000 -3.607993 -9.012097\nK Mn O\n6 4 16\ndirect\n0.343063 0.250000 0.953479 K\n0.656938 0.750000 0.046521 K\n0.156930 0.250000 0.546524 K\n0.249918 0.750000 0.249917 K\n0.843070 0.750000 0.453476 K\n0.750082 0.250000 0.750083 K\n0.564773 0.250000 0.342612 Mn\n0.435228 0.750000 0.657388 Mn\n0.064834 0.750000 0.842582 Mn\n0.935167 0.250000 0.157418 Mn\n0.460273 0.517071 0.761318 O\n0.960234 0.482932 0.261349 O\n0.727295 0.250000 0.028445 O\n0.039767 0.982932 0.738651 O\n0.039767 0.517068 0.738651 O\n0.539727 0.017071 0.238682 O\n0.460273 0.982929 0.761318 O\n0.411277 0.250000 0.419315 O\n0.227379 0.750000 0.528390 O\n0.772622 0.250000 0.471610 O\n0.588724 0.750000 0.580685 O\n0.088617 0.250000 0.080665 O\n0.960234 0.017068 0.261349 O\n0.272706 0.750000 0.971555 O\n0.539727 0.482929 0.238682 O\n0.911384 0.750000 0.919335 O\n",
"nsites": 26,
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"density": 2.916631971131825,
"density_atomic": 0.06429012504187004,
"volume": 404.41669670213054,
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"formula_full": "K6 Mn4 O16",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 166
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{
"id": "jvasp-43535",
"created_at": "2022-09-04T14:35:43.415502Z",
"updated_at": "2022-09-04T14:35:43.415534Z",
"structure_string": "Na10 Co2 O8\n1.0\n5.889199 0.000000 0.000000\n0.000000 6.049138 0.000000\n0.000000 0.000000 7.603227\nNa Co O\n10 2 8\ndirect\n0.929812 0.065491 0.315735 Na\n0.247532 0.386286 0.199013 Na\n0.247532 0.386286 0.800988 Na\n0.429812 0.934509 0.184265 Na\n0.429812 0.934509 0.815735 Na\n0.249570 0.670344 0.500000 Na\n0.747532 0.613715 0.300987 Na\n0.747532 0.613715 0.699013 Na\n0.929812 0.065491 0.684265 Na\n0.749570 0.329657 0.000000 Na\n0.996171 0.823537 0.000000 Co\n0.496171 0.176464 0.500000 Co\n0.102980 0.729212 0.776804 O\n0.686087 0.745896 0.000000 O\n0.599567 0.871731 0.500000 O\n0.602980 0.270788 0.276804 O\n0.602980 0.270788 0.723196 O\n0.186087 0.254104 0.500000 O\n0.099567 0.128270 0.000000 O\n0.102980 0.729212 0.223196 O\n",
"nsites": 20,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.9166793675678715,
"density_atomic": 0.07383840670844172,
"volume": 270.86174921097614,
"volume_molar": 8.155837901241588,
"formula_full": "Na10 Co2 O8",
"formula_reduced": "Na5CoO4",
"formula_anonymous": "AB4C5",
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"spacegroup": 31
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{
"id": "jvasp-113226",
"created_at": "2022-09-04T14:38:48.294703Z",
"updated_at": "2022-09-04T14:38:48.294735Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.867442 0.018344 0.150473\n1.838870 7.350657 0.069131\n-0.009702 -0.021248 8.196049\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.119677 0.324919 0.346412 Li\n0.391840 0.151069 0.875489 Li\n0.598380 0.839511 0.119761 Li\n0.887819 0.680277 0.642184 Li\n0.006501 0.500903 0.994262 Cr\n0.494854 0.002428 0.496650 Cr\n0.631392 0.240823 0.152670 P\n0.879208 0.251358 0.668288 P\n0.112660 0.746625 0.328884 P\n0.374429 0.766148 0.842751 P\n0.965726 0.012137 0.009974 H\n0.444207 0.513648 0.428223 H\n0.536409 0.498645 0.654454 H\n0.655219 0.143477 0.691710 O\n0.855348 0.350456 0.173579 O\n0.716721 0.451354 0.592483 O\n0.626739 0.657399 0.941471 O\n0.480616 0.811938 0.671303 O\n0.757238 0.053406 0.060199 O\n0.351639 0.842970 0.308612 O\n0.991241 0.700329 0.169917 O\n0.517925 0.192578 0.319720 O\n0.389829 0.340907 0.044721 O\n0.236962 0.549063 0.416437 O\n0.166142 0.642645 0.814584 O\n0.006710 0.296061 0.825979 O\n0.103242 0.175454 0.535206 O\n0.246780 0.941602 0.940185 O\n0.883430 0.839961 0.453786 O\n",
"nsites": 29,
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"elements": [
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],
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"density_atomic": 0.09898249137899189,
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"formula_full": "Li4 Cr2 P4 H3 O16",
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{
"id": "jvasp-57476",
"created_at": "2022-09-04T14:37:12.760746Z",
"updated_at": "2022-09-04T14:37:12.760779Z",
"structure_string": "Cu2 C2 S2 N2\n1.0\n1.904891 -3.299369 0.000000\n1.904891 3.299369 -0.000000\n0.000000 0.000000 11.016318\nCu C S N\n2 2 2 2\ndirect\n0.666667 0.333333 0.501673 Cu\n0.333333 0.666667 0.001673 Cu\n0.333333 0.666667 0.280135 C\n0.666667 0.333333 0.780135 C\n0.666667 0.333333 0.930793 S\n0.333333 0.666667 0.430793 S\n0.666667 0.333333 0.673599 N\n0.333333 0.666667 0.173598 N\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "C-Cu-N-S",
"density": 2.917068367413692,
"density_atomic": 0.0577726791478945,
"volume": 138.4737581499465,
"volume_molar": 10.423855789314688,
"formula_full": "Cu2 C2 S2 N2",
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"formula_anonymous": "ABCD",
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"spacegroup": 186
},
{
"id": "jvasp-92641",
"created_at": "2022-09-04T14:35:57.826377Z",
"updated_at": "2022-09-04T14:35:57.826396Z",
"structure_string": "K2 Pd1 C2\n1.0\n-2.547602 -4.412019 -0.000071\n-2.547119 4.411740 0.000000\n-0.000081 -0.000047 -5.283689\nK Pd C\n2 1 2\ndirect\n0.333342 0.666671 0.283010 K\n0.666658 0.333328 0.716990 K\n0.000000 0.000000 0.000000 Pd\n-0.000015 -0.000008 0.380314 C\n0.000015 0.000007 0.619687 C\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "K2 Pd1 C2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-51700",
"created_at": "2022-09-04T14:38:20.595629Z",
"updated_at": "2022-09-04T14:38:20.595655Z",
"structure_string": "Rb2 P2 H4 O8\n1.0\n-3.780570 3.780570 3.633018\n3.780570 -3.780570 3.633018\n3.780570 3.780570 -3.633018\nRb P H O\n2 2 4 8\ndirect\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.734301 0.125000 0.109301 H\n0.015699 0.625000 0.890699 H\n0.375000 0.265699 0.390699 H\n0.875000 0.984301 0.609301 H\n0.728279 0.281464 0.266724 O\n0.735261 0.968537 0.946817 O\n0.014739 0.461556 0.733276 O\n0.021721 0.788444 0.053183 O\n0.538444 0.271721 0.553183 O\n0.031463 0.978279 0.766724 O\n0.718537 0.985261 0.446817 O\n0.211556 0.264739 0.233276 O\n",
"nsites": 16,
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"elements": [
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"density_atomic": 0.07703318849939277,
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"formula_full": "Rb2 P2 H4 O8",
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{
"id": "jvasp-48407",
"created_at": "2022-09-04T14:35:57.118167Z",
"updated_at": "2022-09-04T14:35:57.118192Z",
"structure_string": "Na12 Ni2 O8\n1.0\n5.349507 0.000018 -0.000043\n0.000014 7.447268 0.003940\n-0.000229 -0.003855 7.447121\nNa Ni O\n12 2 8\ndirect\n0.249993 0.539447 0.039451 Na\n0.750000 0.460735 0.960740 Na\n0.151084 0.750009 0.750011 Na\n0.651091 0.750008 0.750010 Na\n0.749996 0.460569 0.539446 Na\n0.749996 0.039279 0.539277 Na\n0.749997 0.039453 0.960569 Na\n0.249998 0.539274 0.460737 Na\n0.848919 0.250008 0.250006 Na\n0.348896 0.250009 0.250007 Na\n0.249992 0.960739 0.039281 Na\n0.249994 0.960574 0.460565 Na\n0.750009 0.750009 0.250006 Ni\n0.250008 0.250008 0.750010 Ni\n0.419247 0.497375 0.750093 O\n0.080761 0.250094 0.997384 O\n0.580752 0.997382 0.249928 O\n0.580753 0.502636 0.250087 O\n0.080760 0.249922 0.502636 O\n0.919251 0.749930 0.497374 O\n0.419246 0.002642 0.749925 O\n0.919250 0.750089 0.002639 O\n",
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"volume": 296.6875156963566,
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"formula_full": "Na12 Ni2 O8",
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"spacegroup": 137
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{
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"created_at": "2022-09-04T14:37:58.155538Z",
"updated_at": "2022-09-04T14:37:58.155564Z",
"structure_string": "Na4 Y2 P2 C2 O14\n1.0\n0.000000 5.035295 0.014878\n6.970678 0.000000 0.000000\n0.000000 -0.132283 -9.401152\nNa Y P C O\n4 2 2 2 14\ndirect\n0.233183 0.488265 0.208812 Na\n0.233183 0.011735 0.208812 Na\n0.766818 0.511735 0.791188 Na\n0.766818 0.988266 0.791188 Na\n0.771019 0.750000 0.373819 Y\n0.228983 0.250000 0.626180 Y\n0.694528 0.250000 0.411954 P\n0.305473 0.750000 0.588046 P\n0.730312 0.750000 0.082074 C\n0.269689 0.250000 0.917926 C\n0.472772 0.250000 0.830675 O\n0.187288 0.932035 0.654804 O\n0.187288 0.567965 0.654804 O\n0.756197 0.250000 0.576665 O\n0.614212 0.750000 0.603211 O\n0.385789 0.250000 0.396788 O\n0.962722 0.750000 0.146788 O\n0.812713 0.432035 0.345195 O\n0.812713 0.067965 0.345195 O\n0.527230 0.750000 0.169325 O\n0.037279 0.250000 0.853211 O\n0.299846 0.250000 0.051117 O\n0.243805 0.750000 0.423334 O\n0.700155 0.750000 0.948883 O\n",
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"formula_full": "Na4 Y2 P2 C2 O14",
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{
"id": "jvasp-60631",
"created_at": "2022-09-04T14:36:07.220493Z",
"updated_at": "2022-09-04T14:36:07.220517Z",
"structure_string": "Sc2 H2 Cl2\n1.0\n3.408631 -0.009851 8.344474\n1.630598 2.993328 8.344474\n-0.016639 -0.009851 9.013809\nSc H Cl\n2 2 2\ndirect\n0.881390 0.881392 0.881390 Sc\n0.118609 0.118609 0.118609 Sc\n0.805255 0.805257 0.805255 H\n0.194744 0.194744 0.194744 H\n0.390836 0.390837 0.390836 Cl\n0.609163 0.609165 0.609163 Cl\n",
"nsites": 6,
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"elements": [
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],
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"volume": 92.67716915329298,
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"formula_full": "Sc2 H2 Cl2",
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"spacegroup": 166
},
{
"id": "jvasp-1582",
"created_at": "2022-09-04T14:37:01.541245Z",
"updated_at": "2022-09-04T14:37:01.541272Z",
"structure_string": "Rb2 S1\n1.0\n4.734536 0.000000 2.733485\n1.578179 4.463763 2.733485\n0.000000 0.000000 5.466971\nRb S\n2 1\ndirect\n0.750001 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 S\n",
"nsites": 3,
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],
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"volume": 115.53812658434612,
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"formula_full": "Rb2 S1",
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},
{
"id": "jvasp-51711",
"created_at": "2022-09-04T14:38:15.062141Z",
"updated_at": "2022-09-04T14:38:15.062167Z",
"structure_string": "Sr1 Mg2 Fe1 H8\n1.0\n2.241091 -3.881685 0.000000\n2.241091 3.881685 0.000000\n-0.000000 -0.000000 6.547043\nSr Mg Fe H\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333332 0.877000 Mg\n0.333332 0.666667 0.123000 Mg\n0.000000 0.000000 0.000000 Fe\n0.838247 0.161753 0.144690 H\n0.323506 0.161753 0.144690 H\n0.838246 0.676494 0.144690 H\n0.161753 0.838247 0.855309 H\n0.676494 0.838246 0.855309 H\n0.161753 0.323506 0.855309 H\n0.666667 0.333332 0.585853 H\n0.333332 0.666667 0.414147 H\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.9175936933092386,
"density_atomic": 0.10534799542437932,
"volume": 113.90819494627988,
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"formula_full": "Sr1 Mg2 Fe1 H8",
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"spacegroup": 164
}
]
}