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{
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{
"id": "jvasp-16126",
"created_at": "2022-09-04T14:36:43.665258Z",
"updated_at": "2022-09-04T14:36:43.665276Z",
"structure_string": "Y2 Al3 Si2\n1.0\n4.060429 0.000000 -0.000000\n-2.030214 5.022469 -0.996421\n-0.000000 0.022390 6.661954\nY Al Si\n2 3 2\ndirect\n0.380403 0.760804 0.678825 Y\n0.619598 0.239196 0.321175 Y\n0.694599 0.389197 0.866233 Al\n0.000000 0.000000 0.000000 Al\n0.305402 0.610803 0.133767 Al\n0.906576 0.813148 0.360822 Si\n0.093426 0.186852 0.639178 Si\n",
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{
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"updated_at": "2022-09-04T14:36:43.677617Z",
"structure_string": "V6 H4 O13\n1.0\n6.023185 2.005546 -1.131810\n-6.023185 2.005546 1.131810\n-0.048441 0.000000 9.952182\nV H O\n6 4 13\ndirect\n0.643284 0.356718 0.997491 V\n0.356718 0.643284 0.002509 V\n0.593382 0.406620 0.630248 V\n0.406620 0.593382 0.369752 V\n0.289864 0.710137 0.627655 V\n0.710138 0.289864 0.372345 V\n0.811792 0.188209 0.877721 H\n0.188210 0.811792 0.122279 H\n0.091867 0.908135 0.496960 H\n0.908135 0.091867 0.503040 H\n0.685620 0.314382 0.195937 O\n0.314382 0.685620 0.804063 O\n0.379836 0.620166 0.193433 O\n0.620166 0.379836 0.806567 O\n0.500001 0.500001 0.000000 O\n0.179968 0.820034 0.021641 O\n0.753593 0.246409 0.594562 O\n0.888221 0.111781 0.401904 O\n0.111781 0.888221 0.598095 O\n0.433499 0.566503 0.585167 O\n0.820034 0.179968 0.978358 O\n0.246409 0.753593 0.405437 O\n0.566503 0.433499 0.414833 O\n",
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"elements": [
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"formula_full": "V6 H4 O13",
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"spacegroup": 12
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{
"id": "jvasp-48582",
"created_at": "2022-09-04T14:36:43.680321Z",
"updated_at": "2022-09-04T14:36:43.680335Z",
"structure_string": "Li6 Mn5 Sb1 O12\n1.0\n2.464886 -4.635380 -0.201494\n-5.248558 -0.122642 -0.201494\n-0.428128 -0.731782 -10.321360\nLi Mn Sb O\n6 5 1 12\ndirect\n0.593014 0.926438 0.288018 Li\n0.741434 0.741434 0.716375 Li\n0.073564 0.406992 0.711984 Li\n0.926438 0.593014 0.288018 Li\n0.258569 0.258569 0.283624 Li\n0.406992 0.073565 0.711984 Li\n0.164672 0.835328 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.835328 0.164672 0.500000 Mn\n0.333395 0.666605 -0.000000 Mn\n0.666605 0.333395 -0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.339391 0.009638 0.893245 O\n0.990362 0.660609 0.106754 O\n0.430234 0.755132 0.613417 O\n0.906994 0.906994 0.382894 O\n0.244868 0.569765 0.386583 O\n0.705068 0.705068 0.901424 O\n0.294932 0.294932 0.098575 O\n0.755132 0.430235 0.613417 O\n0.093005 0.093006 0.617105 O\n0.569765 0.244868 0.386583 O\n0.009637 0.339391 0.893245 O\n0.660609 0.990362 0.106754 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.14039229525494,
"density_atomic": 0.09497334207563343,
"volume": 252.70248972482452,
"volume_molar": 6.3408748480222785,
"formula_full": "Li6 Mn5 Sb1 O12",
"formula_reduced": "Li6Mn5SbO12",
"formula_anonymous": "AB5C6D12",
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"spacegroup": 12
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{
"id": "jvasp-102245",
"created_at": "2022-09-04T14:36:43.721777Z",
"updated_at": "2022-09-04T14:36:43.721785Z",
"structure_string": "Na1 Co3 O6\n1.0\n4.832541 -0.025171 -0.681965\n-2.252459 4.111235 1.364886\n-0.005035 0.007671 5.730793\nNa Co O\n1 3 6\ndirect\n0.333345 0.166666 0.500002 Na\n0.669827 0.334915 -0.000001 Co\n0.333332 0.666666 0.000001 Co\n-0.003173 -0.001586 0.000001 Co\n0.333338 0.944955 0.172985 O\n0.002173 0.275398 0.175633 O\n0.664500 0.606566 0.175643 O\n0.664491 0.057931 0.824358 O\n0.333330 0.388381 0.827015 O\n0.002164 0.726771 0.824367 O\n",
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"elements": [
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"density": 4.328194404420067,
"density_atomic": 0.08812120114613628,
"volume": 113.48006915403303,
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"formula_full": "Na1 Co3 O6",
"formula_reduced": "Na(CoO2)3",
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"spacegroup": 12
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{
"id": "jvasp-7695",
"created_at": "2022-09-04T14:36:43.786631Z",
"updated_at": "2022-09-04T14:36:43.786650Z",
"structure_string": "Sr2 P6\n1.0\n5.435840 -0.006452 1.776719\n1.488567 5.547171 1.340267\n-0.007643 -0.007316 5.897723\nSr P\n2 6\ndirect\n0.147978 0.662719 0.662719 Sr\n0.852023 0.337281 0.337281 Sr\n0.305554 0.991041 0.991042 P\n0.694447 0.008958 0.008958 P\n0.681330 0.396906 0.883167 P\n0.318672 0.116832 0.603093 P\n0.318672 0.603094 0.116832 P\n0.681330 0.883168 0.396906 P\n",
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"formula_full": "Sr2 P6",
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"spacegroup": 12
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{
"id": "jvasp-103685",
"created_at": "2022-09-04T14:36:44.171574Z",
"updated_at": "2022-09-04T14:36:44.171605Z",
"structure_string": "Sr1 Ca2 Si6\n1.0\n6.359369 0.007750 0.281636\n5.144315 3.738671 0.281636\n-0.047434 -0.015448 8.424188\nSr Ca Si\n1 2 6\ndirect\n0.500000 0.500000 0.000001 Sr\n0.170521 0.170520 0.667751 Ca\n0.829479 0.829479 0.332250 Ca\n0.918639 0.918638 0.742213 Si\n0.586961 0.586961 0.425118 Si\n0.247379 0.247379 0.085791 Si\n0.413039 0.413038 0.574883 Si\n0.081361 0.081361 0.257788 Si\n0.752621 0.752620 0.914211 Si\n",
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"elements": [
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"density": 2.7919753409204295,
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"volume": 200.00929592155813,
"volume_molar": 13.3831570372013,
"formula_full": "Sr1 Ca2 Si6",
"formula_reduced": "Sr(CaSi3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 12
},
{
"id": "jvasp-42155",
"created_at": "2022-09-04T14:36:44.867239Z",
"updated_at": "2022-09-04T14:36:44.867260Z",
"structure_string": "Li4 V2 O4 F2\n1.0\n-0.000001 -2.036057 -2.036034\n0.010267 4.154855 -4.154837\n6.217621 0.027940 -2.063978\nLi V O F\n4 2 4 2\ndirect\n0.000618 0.485369 -0.001239 Li\n0.332745 0.181304 0.334561 Li\n0.666636 0.333331 0.666666 Li\n0.666642 0.833337 0.666663 Li\n0.992328 0.004777 0.015330 V\n0.341014 0.661886 0.318008 V\n0.504600 0.238286 0.990785 O\n0.499883 0.758644 0.000231 O\n0.828735 0.428378 0.342553 O\n0.833464 0.908022 0.333105 O\n0.163796 0.078659 0.672383 F\n0.169532 0.588008 0.660956 F\n",
"nsites": 12,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.6580461330922684,
"density_atomic": 0.11412088574334357,
"volume": 105.15165494761273,
"volume_molar": 5.276983893678953,
"formula_full": "Li4 V2 O4 F2",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 12
},
{
"id": "jvasp-101253",
"created_at": "2022-09-04T14:36:44.787048Z",
"updated_at": "2022-09-04T14:36:44.787065Z",
"structure_string": "V2 Zn1 O6\n1.0\n4.725078 -0.023485 1.609594\n3.433727 3.245987 1.609594\n0.206865 0.081706 6.606222\nV Zn O\n2 1 6\ndirect\n0.811534 0.811537 0.652170 V\n0.188466 0.188467 0.347827 V\n0.000000 0.000000 0.000000 Zn\n0.971178 0.971182 0.718639 O\n0.028821 0.028822 0.281359 O\n0.657638 0.657641 0.890669 O\n0.342362 0.342363 0.109328 O\n0.690543 0.690546 0.436917 O\n0.309456 0.309458 0.563081 O\n",
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"density_atomic": 0.08946546452661058,
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"formula_full": "V2 Zn1 O6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 12
},
{
"id": "jvasp-50129",
"created_at": "2022-09-04T14:36:44.432353Z",
"updated_at": "2022-09-04T14:36:44.432371Z",
"structure_string": "Na1 Pd1 O2\n1.0\n2.962434 1.531468 -0.017488\n-2.962434 1.531468 0.017488\n-2.214095 0.000000 5.190053\nNa Pd O\n1 1 2\ndirect\n0.500001 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pd\n0.283863 0.716138 0.787092 O\n0.716139 0.283862 0.212908 O\n",
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"volume": 46.974624163551404,
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"formula_full": "Na1 Pd1 O2",
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"spacegroup": 12
},
{
"id": "jvasp-101528",
"created_at": "2022-09-04T14:36:44.615563Z",
"updated_at": "2022-09-04T14:36:44.615578Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n2.749206 0.047864 -0.778614\n-0.338926 4.847865 -0.902255\n-0.077529 0.045839 4.979046\nLi Mn Co O\n2 1 1 4\ndirect\n0.252470 0.757449 0.505096 Li\n0.747529 0.242549 0.494904 Li\n0.500000 0.499999 -0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.611614 0.865192 0.222963 O\n0.112652 0.370873 0.225001 O\n0.887347 0.629126 0.774999 O\n0.388385 0.134806 0.777037 O\n",
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"volume": 66.2769047570964,
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"formula_full": "Li2 Mn1 Co1 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 12
},
{
"id": "jvasp-42459",
"created_at": "2022-09-04T14:36:45.030802Z",
"updated_at": "2022-09-04T14:36:45.030829Z",
"structure_string": "Dy2 V2 O7\n1.0\n3.366531 4.706332 0.196411\n-3.366531 4.706332 -0.196411\n-1.267313 0.000000 5.004408\nDy V O\n2 2 7\ndirect\n0.310482 0.310481 0.500000 Dy\n0.689518 0.689518 0.500000 Dy\n0.241189 0.758810 0.904081 V\n0.758811 0.241189 0.095920 V\n0.070252 0.606841 0.711154 O\n0.393159 0.929748 0.711154 O\n0.415284 0.584716 0.223010 O\n0.584716 0.415283 0.776990 O\n0.000000 0.000000 0.000000 O\n0.606841 0.070251 0.288846 O\n0.929748 0.393159 0.288846 O\n",
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"formula_full": "Dy2 V2 O7",
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"formula_anonymous": "A2B2C7",
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"spacegroup": 12
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{
"id": "jvasp-53581",
"created_at": "2022-09-04T14:36:45.096364Z",
"updated_at": "2022-09-04T14:36:45.096392Z",
"structure_string": "Mg2 P2 S6\n1.0\n5.792639 0.002581 1.889317\n2.894211 5.278796 0.943985\n-0.102077 0.000805 6.803706\nMg P S\n2 2 6\ndirect\n0.332761 0.334480 0.000000 Mg\n0.667239 0.665521 -0.000000 Mg\n0.056655 -0.000002 0.829814 P\n0.943346 0.000001 0.170188 P\n0.242458 0.000000 0.249626 S\n0.083001 0.324639 0.748403 S\n0.592357 0.324642 0.251599 S\n0.407643 0.675357 0.748402 S\n0.757542 -0.000001 0.750375 S\n0.916999 0.675360 0.251597 S\n",
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],
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"volume": 209.0117821359285,
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"formula_full": "Mg2 P2 S6",
"formula_reduced": "MgPS3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
}
]
}