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{
"id": "jvasp-107528",
"created_at": "2022-09-04T14:36:57.156470Z",
"updated_at": "2022-09-04T14:36:57.156492Z",
"structure_string": "Rb1 Mn1 Cu1 S2\n1.0\n3.814921 -0.003908 -6.270920\n-0.303018 3.802870 -6.270920\n0.003612 0.003908 7.340167\nRb Mn Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.249999 0.750000 0.500000 Mn\n0.749999 0.250000 0.499999 Cu\n0.647341 0.647341 -0.000001 S\n0.352658 0.352658 -0.000000 S\n",
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{
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"structure_string": "Sr2 Mn3 Bi2 O2\n1.0\n4.079726 -0.000034 -0.784963\n-0.151028 4.076839 -0.784885\n0.004316 0.004268 11.018290\nSr Mn Bi O\n2 3 2 2\ndirect\n0.577645 0.577646 0.155308 Sr\n0.422354 0.422353 0.844687 Sr\n0.999998 0.999999 0.999995 Mn\n0.750006 0.249993 0.499998 Mn\n0.250000 0.750014 0.500011 Mn\n0.837950 0.837949 0.675865 Bi\n0.162055 0.162056 0.324143 Bi\n0.499999 0.999999 0.999997 O\n1.000000 0.500000 0.999997 O\n",
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{
"id": "jvasp-48136",
"created_at": "2022-09-04T14:36:42.521733Z",
"updated_at": "2022-09-04T14:36:42.521742Z",
"structure_string": "Li1 Cr2 Co1 O6\n1.0\n-2.872549 0.007534 -0.006861\n-0.015418 -5.798051 0.046911\n1.425686 1.483873 5.989293\nLi Cr Co O\n1 2 1 6\ndirect\n0.335634 0.176040 0.671268 Li\n0.011724 0.989431 0.023447 Cr\n0.327481 0.669038 0.654987 Cr\n0.661142 0.338748 0.322280 Co\n0.503727 0.212428 0.007485 O\n0.171250 0.554522 0.342463 O\n0.164770 0.117204 0.329513 O\n0.842554 0.900981 0.685136 O\n0.820772 0.436640 0.641541 O\n0.491552 0.771927 0.983095 O\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.10010271866673283,
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"volume_molar": 6.015961244818159,
"formula_full": "Li1 Cr2 Co1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 8
},
{
"id": "jvasp-106846",
"created_at": "2022-09-04T14:36:45.906602Z",
"updated_at": "2022-09-04T14:36:45.906622Z",
"structure_string": "Ba1 Ga2 Si1 S6\n1.0\n5.993393 0.022882 -1.400718\n-1.176347 6.048658 -1.052870\n-0.049526 0.041928 6.385950\nBa Ga Si S\n1 2 1 6\ndirect\n0.469521 0.457671 0.443441 Ba\n0.998026 0.845686 0.265994 Ga\n0.263455 0.984416 0.858410 Ga\n0.844882 0.274512 0.995552 Si\n0.036739 0.711036 0.581899 S\n0.591320 0.049761 0.734940 S\n0.711954 0.575882 0.017470 S\n0.896590 0.190434 0.313701 S\n0.345240 0.899780 0.198530 S\n0.158311 0.326867 0.906104 S\n",
"nsites": 10,
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"elements": [
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"Si",
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],
"chemical_system": "Ba-Ga-S-Si",
"density": 3.565347269243741,
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"volume": 231.59050092570433,
"volume_molar": 13.946705952535018,
"formula_full": "Ba1 Ga2 Si1 S6",
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},
{
"id": "jvasp-102873",
"created_at": "2022-09-04T14:36:45.922357Z",
"updated_at": "2022-09-04T14:36:45.922379Z",
"structure_string": "K2 Al1 In1 Br6\n1.0\n6.802684 -0.000000 3.927531\n2.267561 6.413632 3.927531\n-0.000000 -0.000000 7.855063\nK Al In Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.773739 0.226261 0.226261 Br\n0.226261 0.226261 0.773739 Br\n0.226261 0.773739 0.773739 Br\n0.226261 0.773739 0.226261 Br\n0.773739 0.226261 0.773739 Br\n0.773738 0.773739 0.226261 Br\n",
"nsites": 10,
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"elements": [
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"density": 3.388856841164841,
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"volume": 342.7157057814449,
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"formula_full": "K2 Al1 In1 Br6",
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{
"id": "jvasp-107389",
"created_at": "2022-09-04T14:36:51.563224Z",
"updated_at": "2022-09-04T14:36:51.563242Z",
"structure_string": "K1 Rb2 Co1 F6\n1.0\n5.320036 -0.000000 3.071524\n1.773345 5.015778 3.071524\n-0.000000 -0.000000 6.143049\nK Rb Co F\n1 2 1 6\ndirect\n0.500001 0.500000 0.499999 K\n0.750001 0.750000 0.749998 Rb\n0.250000 0.250000 0.249999 Rb\n0.000000 0.000000 0.000000 Co\n0.785528 0.214473 0.214472 F\n0.785528 0.785527 0.214471 F\n0.214473 0.214473 0.785527 F\n0.214474 0.785527 0.785526 F\n0.785528 0.214473 0.785526 F\n0.214474 0.785527 0.214472 F\n",
"nsites": 10,
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"elements": [
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"F"
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"density_atomic": 0.061004678566373496,
"volume": 163.92185378241004,
"volume_molar": 9.871604771178115,
"formula_full": "K1 Rb2 Co1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-104761",
"created_at": "2022-09-04T14:36:58.147460Z",
"updated_at": "2022-09-04T14:36:58.147477Z",
"structure_string": "Al1 Si1 C1 N1\n1.0\n3.105406 -0.000000 0.000000\n-1.552702 2.689361 0.000000\n-0.000000 -0.000000 5.056396\nAl Si C N\n1 1 1 1\ndirect\n0.333334 0.666667 0.506769 Al\n0.666668 0.333333 0.997254 Si\n0.333334 0.666667 0.109163 C\n0.666668 0.333333 0.636816 N\n",
"nsites": 4,
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"elements": [
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"N"
],
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"density": 3.1884384822260974,
"density_atomic": 0.09472212267966224,
"volume": 42.22878338070478,
"volume_molar": 6.357691941053822,
"formula_full": "Al1 Si1 C1 N1",
"formula_reduced": "AlSiCN",
"formula_anonymous": "ABCD",
"energy_above_hull": 3.7674011625,
"spacegroup": 156
},
{
"id": "jvasp-104765",
"created_at": "2022-09-04T14:36:57.023780Z",
"updated_at": "2022-09-04T14:36:57.023801Z",
"structure_string": "Ba2 S2 O3 F2\n1.0\n4.509827 0.022537 -0.898966\n-0.031703 4.534477 -1.083558\n-0.048688 0.000793 7.947795\nBa S O F\n2 2 3 2\ndirect\n0.808575 0.807090 0.685927 Ba\n0.198661 0.193130 0.309996 Ba\n0.411888 0.333626 0.907332 S\n0.635537 0.623177 0.172575 S\n0.115236 0.256929 0.943316 O\n0.363536 0.569762 0.801642 O\n0.673159 0.937059 0.128132 O\n0.240197 0.776059 0.495084 F\n0.760014 0.248971 0.515592 F\n",
"nsites": 9,
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"elements": [
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"O",
"F"
],
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"density": 4.3449046461547125,
"density_atomic": 0.05543839098557569,
"volume": 162.34237393977898,
"volume_molar": 10.86276252419894,
"formula_full": "Ba2 S2 O3 F2",
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"formula_anonymous": "A2B2C2D3",
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"spacegroup": 1
},
{
"id": "jvasp-106925",
"created_at": "2022-09-04T14:36:57.014684Z",
"updated_at": "2022-09-04T14:36:57.014704Z",
"structure_string": "Rb2 Li1 Nd1 F6\n1.0\n5.331822 -0.000000 3.078329\n1.777274 5.026890 3.078329\n-0.000000 -0.000000 6.156658\nRb Li Nd F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Li\n0.000000 0.000000 0.000000 Nd\n0.738944 0.261055 0.261056 F\n0.261055 0.261055 0.738945 F\n0.261055 0.738945 0.738946 F\n0.261055 0.738945 0.261056 F\n0.738944 0.261055 0.738945 F\n0.738944 0.738945 0.261056 F\n",
"nsites": 10,
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],
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"density_atomic": 0.060601021724653495,
"volume": 165.01371949529087,
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"formula_full": "Rb2 Li1 Nd1 F6",
"formula_reduced": "Rb2LiNdF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-8629",
"created_at": "2022-09-04T14:36:41.339765Z",
"updated_at": "2022-09-04T14:36:41.339792Z",
"structure_string": "Nd2 Mn2 P2 O2\n1.0\n3.941763 -0.000000 0.000000\n0.000000 3.941763 0.000000\n0.000000 -0.000000 8.352955\nNd Mn P O\n2 2 2 2\ndirect\n0.500000 0.000000 0.852934 Nd\n0.000000 0.500000 0.147066 Nd\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.364056 P\n0.000000 0.500000 0.635943 P\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
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],
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"formula_full": "Nd2 Mn2 P2 O2",
"formula_reduced": "NdMnPO",
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"spacegroup": 129
},
{
"id": "jvasp-101928",
"created_at": "2022-09-04T14:36:58.846737Z",
"updated_at": "2022-09-04T14:36:58.846766Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.349340 -0.122238 -1.311284\n-0.408976 5.762268 0.142442\n-0.216346 0.294734 7.655934\nMg H C O\n2 4 6 8\ndirect\n0.932487 0.160898 0.566865 Mg\n0.030616 0.229395 0.008079 Mg\n0.345899 0.603342 0.544064 H\n0.361719 0.786564 0.294557 H\n0.747528 0.663731 0.681504 H\n0.313726 0.704231 0.068283 H\n0.480459 0.716746 0.206957 C\n0.505451 0.653561 0.679880 C\n0.757864 0.886046 0.208413 C\n0.567209 0.475120 0.287254 C\n0.451976 0.473118 0.820152 C\n0.413827 0.894017 0.701004 C\n0.171655 0.377882 0.797249 O\n0.677564 0.420564 0.956699 O\n0.826231 0.454430 0.411029 O\n0.173559 0.909804 0.748026 O\n0.815769 0.931186 0.056310 O\n0.561182 0.074211 0.650885 O\n0.921388 0.974074 0.358643 O\n0.365022 0.303934 0.233101 O\n",
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"formula_full": "Mg2 H4 C6 O8",
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},
{
"id": "jvasp-104635",
"created_at": "2022-09-04T14:36:51.637964Z",
"updated_at": "2022-09-04T14:36:51.637994Z",
"structure_string": "U2 Mn4 Si2 C2\n1.0\n5.650398 0.006473 0.000000\n-4.406374 3.537076 0.000000\n0.000000 0.000000 6.612596\nU Mn Si C\n2 4 2 2\ndirect\n0.557305 0.442696 0.250000 U\n0.442696 0.557305 0.750000 U\n0.833717 0.166283 0.060657 Mn\n0.166285 0.833718 0.939344 Mn\n0.166285 0.833718 0.560657 Mn\n0.833717 0.166283 0.439343 Mn\n0.275640 0.724362 0.250000 Si\n0.724362 0.275638 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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],
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"volume": 132.34720496350243,
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"formula_full": "U2 Mn4 Si2 C2",
"formula_reduced": "UMn2SiC",
"formula_anonymous": "ABCD2",
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}
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}