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{
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"results": [
{
"id": "jvasp-112166",
"created_at": "2022-09-04T14:38:43.380966Z",
"updated_at": "2022-09-04T14:38:43.380992Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.979400 0.039162 0.281456\n-0.843888 3.869634 -0.193331\n0.671732 -0.060153 7.762560\nCd H C O\n1 4 4 4\ndirect\n0.809636 0.265858 0.261407 Cd\n0.527550 0.081858 0.665318 H\n0.066680 -0.017719 0.709304 H\n0.552565 0.549323 0.813498 H\n0.091696 0.449865 0.857521 H\n0.282759 0.653794 0.516814 C\n0.301206 0.872191 0.684095 C\n0.318080 0.659483 0.838716 C\n0.336673 0.877881 0.005992 C\n0.522543 0.724611 0.387047 O\n0.027199 0.402465 0.511672 O\n0.592308 0.129160 0.011085 O\n0.096987 0.807100 0.135803 O\n",
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],
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"formula_full": "Cd1 H4 C4 O4",
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{
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"updated_at": "2022-09-04T14:38:00.248076Z",
"structure_string": "Li4 Mn2 V2 O8\n1.0\n5.993303 -0.427543 0.026304\n-0.061954 6.008215 0.026304\n-2.953064 -2.778469 4.045033\nLi Mn V O\n4 2 2 8\ndirect\n0.000000 0.500000 0.499999 Li\n0.500000 0.500000 0.499999 Li\n0.500000 -0.000000 -0.000001 Li\n0.500000 0.500000 -0.000001 Li\n0.000000 0.500000 -0.000001 Mn\n0.500000 -0.000000 0.499999 Mn\n0.000000 -0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.230144 0.769870 0.014401 O\n0.238029 0.244142 0.491147 O\n0.230130 0.769855 0.485596 O\n0.755857 0.761971 0.008850 O\n0.244142 0.238029 -0.008852 O\n0.769869 0.230144 0.514401 O\n0.761970 0.755858 0.508850 O\n0.769855 0.230130 0.985596 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density_atomic": 0.10922014388850061,
"volume": 146.49312324962594,
"volume_molar": 5.513763803632975,
"formula_full": "Li4 Mn2 V2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 74
},
{
"id": "jvasp-42218",
"created_at": "2022-09-04T14:36:56.153578Z",
"updated_at": "2022-09-04T14:36:56.153615Z",
"structure_string": "Fe6 O10 F2\n1.0\n4.375482 -0.030235 0.011622\n0.201769 5.248420 0.006152\n0.157104 0.559259 7.176649\nFe O F\n6 10 2\ndirect\n0.522978 0.678953 0.839903 Fe\n0.477021 0.321048 0.160096 Fe\n0.499999 0.000001 0.500000 Fe\n0.986105 0.150408 0.830471 Fe\n-0.000000 0.500000 0.500000 Fe\n0.013894 0.849593 0.169528 Fe\n0.200015 0.127230 0.062738 O\n0.193795 0.796831 0.396663 O\n0.296395 0.629961 0.062770 O\n0.296959 0.297227 0.395958 O\n0.304599 0.959727 0.731579 O\n0.695400 0.040274 0.268421 O\n0.703603 0.370040 0.937230 O\n0.799984 0.872771 0.937261 O\n0.806204 0.203171 0.603337 O\n0.703040 0.702774 0.604041 O\n0.792653 0.538115 0.268334 F\n0.207345 0.461886 0.731665 F\n",
"nsites": 18,
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"elements": [
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"volume": 164.82762943086533,
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"formula_anonymous": "AB3C5",
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"spacegroup": 2
},
{
"id": "jvasp-48878",
"created_at": "2022-09-04T14:36:20.976226Z",
"updated_at": "2022-09-04T14:36:20.976250Z",
"structure_string": "Li7 Ni1 O4 F2\n1.0\n5.399724 0.024358 -0.001948\n-1.953829 4.985487 0.036055\n-2.579698 -1.156188 4.746840\nLi Ni O F\n7 1 4 2\ndirect\n0.590252 0.127533 0.311272 Li\n0.751217 0.520618 0.701540 Li\n0.115275 0.197779 0.639276 Li\n0.313029 0.651512 0.984244 Li\n0.901104 0.764745 0.358651 Li\n0.169864 0.455568 0.297695 Li\n0.459137 0.933553 0.682952 Li\n0.013414 0.000283 0.002577 Ni\n0.856201 0.218227 0.763621 O\n0.874208 0.083574 0.227345 O\n0.124307 0.878308 0.767267 O\n0.207982 0.813494 0.254542 O\n0.543589 0.471912 0.289454 F\n0.414984 0.543870 0.711533 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
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"volume": 128.20542159873824,
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"formula_full": "Li7 Ni1 O4 F2",
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"spacegroup": 1
},
{
"id": "jvasp-37010",
"created_at": "2022-09-04T14:38:01.579618Z",
"updated_at": "2022-09-04T14:38:01.579643Z",
"structure_string": "Ti1 N1\n1.0\n2.636069 0.000000 -0.000000\n-0.000000 2.636069 0.000000\n0.000000 0.000000 2.636069\nTi N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
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"elements": [
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],
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"density": 5.608992549250046,
"density_atomic": 0.10918416925138795,
"volume": 18.317673832322317,
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},
{
"id": "jvasp-97869",
"created_at": "2022-09-04T14:36:09.753324Z",
"updated_at": "2022-09-04T14:36:09.753349Z",
"structure_string": "Bi4 B12 O24\n1.0\n4.279900 -0.005041 0.000000\n-0.144957 7.278994 0.000000\n0.000000 0.000000 11.760028\nBi B O\n4 12 24\ndirect\n0.828061 0.627531 0.615674 Bi\n0.171938 0.872469 0.115674 Bi\n0.828062 0.127531 0.884326 Bi\n0.171938 0.372469 0.384326 Bi\n0.321333 0.792596 0.837165 B\n0.688726 0.068329 0.375651 B\n0.803256 0.629937 0.906900 B\n0.311273 0.431671 0.875651 B\n0.321333 0.292597 0.662835 B\n0.803257 0.129937 0.593101 B\n0.196743 0.870062 0.406900 B\n0.678666 0.707403 0.337165 B\n0.688726 0.568329 0.124349 B\n0.678667 0.207403 0.162835 B\n0.196743 0.370062 0.093101 B\n0.311273 0.931671 0.624349 B\n0.195339 0.819072 0.528092 O\n0.195339 0.319072 0.971908 O\n0.238114 0.940395 0.918233 O\n0.788286 0.179754 0.279004 O\n0.211714 0.820245 0.720997 O\n0.804660 0.680928 0.028092 O\n0.339738 0.728147 0.338576 O\n0.788285 0.679754 0.220996 O\n0.353631 0.543992 0.116503 O\n0.151194 0.615569 0.873966 O\n0.848805 0.884430 0.373966 O\n0.761885 0.059604 0.081767 O\n0.804661 0.180928 0.471908 O\n0.238114 0.440395 0.581767 O\n0.660261 0.271852 0.661424 O\n0.646368 0.956007 0.616503 O\n0.353631 0.043993 0.383498 O\n0.211714 0.320246 0.779004 O\n0.848805 0.384431 0.126034 O\n0.761885 0.559604 0.418233 O\n0.646369 0.456007 0.883498 O\n0.660261 0.771852 0.838576 O\n0.339738 0.228148 0.161424 O\n0.151195 0.115569 0.626034 O\n",
"nsites": 40,
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"elements": [
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"B",
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],
"chemical_system": "B-Bi-O",
"density": 6.117354225965243,
"density_atomic": 0.10918345655720285,
"volume": 366.3558680159883,
"volume_molar": 5.5156165136106585,
"formula_full": "Bi4 B12 O24",
"formula_reduced": "Bi(BO2)3",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.2172793049999995,
"spacegroup": 14
},
{
"id": "jvasp-49866",
"created_at": "2022-09-04T14:36:32.830693Z",
"updated_at": "2022-09-04T14:36:32.830710Z",
"structure_string": "Al4 O6\n1.0\n4.849062 -0.000000 -0.000000\n-2.424530 1.399803 4.497827\n2.424530 -4.199410 -0.000000\nAl O\n4 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500001 Al\n0.305630 0.916894 0.305631 Al\n0.694369 0.083107 0.694370 Al\n0.279468 0.775341 0.604090 O\n0.395910 0.224659 0.108217 O\n0.108217 0.224659 0.720532 O\n0.891783 0.775341 0.279469 O\n0.604089 0.775341 0.891784 O\n0.720531 0.224659 0.395911 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.697137458533506,
"density_atomic": 0.10918204833967908,
"volume": 91.59014830797773,
"volume_molar": 5.515687653399178,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy_above_hull": 1.61251322,
"spacegroup": 148
},
{
"id": "jvasp-34322",
"created_at": "2022-09-04T14:36:36.156152Z",
"updated_at": "2022-09-04T14:36:36.156178Z",
"structure_string": "Li4 Be2 Si2 O8\n1.0\n4.898332 0.002455 0.000000\n-0.050152 4.898076 -0.000000\n0.000000 -0.000000 6.108301\nLi Be Si O\n4 2 2 8\ndirect\n0.681546 0.681548 0.000000 Li\n0.803595 0.196406 0.750000 Li\n0.318454 0.318454 0.500000 Li\n0.196405 0.803596 0.250000 Li\n0.679951 0.679952 0.500000 Be\n0.320049 0.320049 0.000000 Be\n0.179482 0.820519 0.750000 Si\n0.820518 0.179483 0.250000 Si\n0.715795 0.343803 0.468415 O\n0.656198 0.284206 0.031585 O\n0.154502 0.219821 0.220311 O\n0.845498 0.780180 0.720311 O\n0.780179 0.845499 0.279689 O\n0.284205 0.656199 0.968415 O\n0.219821 0.154503 0.779689 O\n0.343802 0.715796 0.531585 O\n",
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],
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"density_atomic": 0.10917509720766605,
"volume": 146.55356770203556,
"volume_molar": 5.516038834886549,
"formula_full": "Li4 Be2 Si2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 20
},
{
"id": "jvasp-35942",
"created_at": "2022-09-04T14:37:43.389744Z",
"updated_at": "2022-09-04T14:37:43.389768Z",
"structure_string": "Li2 O4\n1.0\n2.887142 0.000000 0.000000\n0.000000 3.916424 0.000000\n0.000000 -0.000000 4.860793\nLi O\n2 4\ndirect\n0.500000 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.631940 0.088764 O\n0.500000 0.368059 0.911235 O\n0.000000 0.131940 0.411236 O\n0.000000 0.868059 0.588764 O\n",
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"formula_full": "Li2 O4",
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"spacegroup": 58
},
{
"id": "jvasp-112006",
"created_at": "2022-09-04T14:38:43.074627Z",
"updated_at": "2022-09-04T14:38:43.074654Z",
"structure_string": "Sn1 H12 C7 O4\n1.0\n4.983171 -0.093957 0.551576\n0.236720 5.624354 1.189726\n-0.171535 0.162292 7.852219\nSn H C O\n1 12 7 4\ndirect\n0.004209 0.799053 0.760903 Sn\n0.070545 0.666529 0.450856 H\n0.033594 0.407972 0.626812 H\n0.039682 0.893586 0.077441 H\n0.966331 0.166132 0.921610 H\n0.299795 0.039826 -0.079786 H\n0.742263 0.584439 0.557416 H\n0.766588 0.314067 0.352968 H\n0.347610 0.009482 0.256285 H\n0.622535 0.094240 0.103739 H\n0.361177 0.500899 0.241988 H\n0.148284 0.369856 0.123121 H\n0.844882 0.013862 0.362065 H\n0.357715 0.390215 0.144577 C\n0.499976 0.145579 0.212422 C\n0.674443 0.140711 0.363463 C\n0.523918 0.071039 0.543610 C\n-0.043621 0.588265 0.574348 C\n0.086961 0.000581 -0.055114 C\n0.501277 0.521355 0.974182 C\n0.749129 0.564402 0.979529 O\n0.654237 0.040969 0.680478 O\n0.272021 0.045901 0.549996 O\n0.381914 0.574906 0.833562 O\n",
"nsites": 24,
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],
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"formula_full": "Sn1 H12 C7 O4",
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"formula_anonymous": "AB4C7D12",
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"spacegroup": 1
},
{
"id": "jvasp-116876",
"created_at": "2022-09-04T14:38:50.962137Z",
"updated_at": "2022-09-04T14:38:50.962164Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n2.851319 0.001441 -0.803193\n-0.860198 14.754638 2.437168\n0.294776 0.399800 6.508845\nLi Mn Fe O\n12 2 4 12\ndirect\n0.019523 0.310190 0.728821 Li\n0.960095 0.824324 0.095970 Li\n0.670438 0.288586 0.052250 Li\n0.610994 0.802840 0.419151 Li\n0.964562 0.152033 0.777043 Li\n0.964625 0.657499 0.271741 Li\n0.665880 0.455518 0.876191 Li\n0.665748 0.960975 0.370527 Li\n0.315059 0.140834 0.489298 Li\n0.315770 0.632752 -0.001155 Li\n0.314691 0.480331 0.149004 Li\n0.315169 0.972260 0.658090 Li\n0.279521 0.791922 0.767217 Mn\n0.350938 0.321194 0.380685 Mn\n0.011962 0.995747 0.028157 Fe\n0.009422 0.496059 0.522738 Fe\n0.618282 0.117195 0.119349 Fe\n0.621099 0.617000 0.625201 Fe\n0.441677 0.067669 0.815652 O\n0.518869 0.390832 0.646830 O\n0.519114 0.893284 0.145006 O\n0.111215 0.219687 0.002715 O\n0.111606 0.722223 0.501033 O\n0.864335 0.230011 0.498668 O\n0.840249 0.719097 0.961469 O\n0.790185 0.393962 0.186374 O\n0.766018 0.883062 0.649017 O\n0.188619 0.045337 0.331908 O\n0.186557 0.540938 0.832136 O\n0.443954 0.572113 0.315784 O\n",
"nsites": 30,
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],
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"volume": 274.82867600420667,
"volume_molar": 5.5168565726058905,
"formula_full": "Li12 Mn2 Fe4 O12",
"formula_reduced": "Li6Mn(FeO3)2",
"formula_anonymous": "AB2C6D6",
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"spacegroup": 12
},
{
"id": "jvasp-49684",
"created_at": "2022-09-04T14:37:18.704890Z",
"updated_at": "2022-09-04T14:37:18.704915Z",
"structure_string": "Zn4 Co4 O12\n1.0\n4.978900 -0.000000 0.000000\n-0.000000 5.033406 0.000000\n0.000000 0.000000 7.311606\nZn Co O\n4 4 12\ndirect\n0.999507 0.043412 0.250000 Zn\n0.499507 0.456588 0.750000 Zn\n0.500493 0.543413 0.250000 Zn\n0.000493 0.956589 0.750000 Zn\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.180960 0.185625 0.938513 O\n0.680961 0.314376 0.061488 O\n0.319040 0.685625 0.938513 O\n0.819040 0.814376 0.061488 O\n0.180960 0.185625 0.561488 O\n0.385596 0.932517 0.250000 O\n0.114404 0.432516 0.250000 O\n0.614404 0.067484 0.750000 O\n0.319040 0.685625 0.561488 O\n0.885596 0.567484 0.750000 O\n0.680961 0.314376 0.438513 O\n0.819040 0.814376 0.438513 O\n",
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"elements": [
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],
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"density": 6.247237634488493,
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"volume": 183.23487941031826,
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"formula_full": "Zn4 Co4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 62
}
]
}