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{
"id": "jvasp-51717",
"created_at": "2022-09-04T14:38:16.098007Z",
"updated_at": "2022-09-04T14:38:16.098029Z",
"structure_string": "Mg4 H8 Ru2\n1.0\n3.485615 4.187037 -0.000000\n-3.485615 4.187037 -0.000000\n0.000000 0.000000 4.813401\nMg H Ru\n4 8 2\ndirect\n0.069791 0.647653 0.250000 Mg\n0.352348 0.930210 0.750000 Mg\n0.930210 0.352348 0.750000 Mg\n0.647653 0.069791 0.250000 Mg\n0.354030 0.867471 0.250000 H\n0.132530 0.645971 0.750000 H\n0.645971 0.132530 0.750000 H\n0.867471 0.354030 0.250000 H\n0.279557 0.279557 0.014064 H\n0.720444 0.720444 0.985936 H\n0.279557 0.279557 0.485936 H\n0.720444 0.720444 0.514064 H\n0.131424 0.131424 0.250000 Ru\n0.868577 0.868577 0.750000 Ru\n",
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{
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"updated_at": "2022-09-04T14:38:15.997659Z",
"structure_string": "K4 Cu2 F8\n1.0\n5.226595 0.000000 -2.423385\n0.000000 5.762189 -0.000000\n0.109831 0.000000 7.084755\nK Cu F\n4 2 8\ndirect\n0.643732 0.000000 0.287464 K\n0.856269 0.500000 0.712536 K\n0.143732 0.500000 0.287464 K\n0.356268 0.000000 0.712536 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 -0.000000 Cu\n0.757393 0.242527 -0.000000 F\n0.257393 0.257473 -0.000000 F\n0.742608 0.742527 -0.000000 F\n0.242608 0.757473 -0.000000 F\n0.344982 0.500000 0.689963 F\n0.155018 0.000000 0.310037 F\n0.844983 0.000000 0.689963 F\n0.655018 0.500000 0.310037 F\n",
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"volume": 214.9026126861409,
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"formula_full": "K4 Cu2 F8",
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{
"id": "jvasp-58584",
"created_at": "2022-09-04T14:38:09.252576Z",
"updated_at": "2022-09-04T14:38:09.252604Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n5.877297 -0.009158 0.029087\n2.930718 5.094467 0.029087\n2.959754 1.708816 4.833259\nMg Cu O\n2 4 8\ndirect\n0.124999 0.625001 0.625001 Mg\n0.625000 0.125000 0.625001 Mg\n0.988769 0.988768 0.011233 Cu\n0.261232 0.261232 0.238769 Cu\n0.625000 0.625000 0.125001 Cu\n0.624999 0.625000 0.625001 Cu\n0.394311 0.394311 0.370407 O\n0.391284 0.859363 0.374677 O\n0.394310 0.394311 0.840972 O\n0.859362 0.391285 0.374677 O\n0.390637 0.858716 0.875325 O\n0.858715 0.390638 0.875325 O\n0.855689 0.855689 0.409030 O\n0.855688 0.855690 0.879594 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.958706384488566,
"density_atomic": 0.09704709167107417,
"volume": 144.25986146448153,
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"formula_full": "Mg2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-117384",
"created_at": "2022-09-04T14:38:26.410192Z",
"updated_at": "2022-09-04T14:38:26.410212Z",
"structure_string": "Ho2 Cu6 S6\n1.0\n5.966760 0.004718 4.396479\n2.224197 5.536713 4.396479\n0.006974 0.004718 7.411559\nHo Cu S\n2 6 6\ndirect\n0.833532 0.833532 0.833532 Ho\n0.166468 0.166468 0.166468 Ho\n0.280580 0.965313 0.622793 Cu\n0.622792 0.280580 0.965314 Cu\n0.965314 0.622793 0.280580 Cu\n0.034686 0.377207 0.719421 Cu\n0.377208 0.719420 0.034687 Cu\n0.719420 0.034687 0.377207 Cu\n0.087422 0.747141 0.418557 S\n0.747142 0.418557 0.087422 S\n0.418556 0.087422 0.747142 S\n0.581444 0.912578 0.252859 S\n0.252858 0.581443 0.912579 S\n0.912578 0.252859 0.581444 S\n",
"nsites": 14,
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"volume": 244.52500223492922,
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"formula_full": "Ho2 Cu6 S6",
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{
"id": "jvasp-47593",
"created_at": "2022-09-04T14:38:16.024267Z",
"updated_at": "2022-09-04T14:38:16.024296Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n-2.810225 1.638833 4.656959\n-2.810225 4.936901 -0.007213\n-2.810225 -1.638833 -4.656959\nLi Fe Co O\n2 2 2 8\ndirect\n0.749999 0.124959 0.625039 Li\n0.249999 0.875040 0.374958 Li\n0.500000 0.499999 -0.000001 Fe\n-0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.525080 0.734291 0.790789 O\n0.974918 0.734290 0.240625 O\n0.974603 0.288389 0.237005 O\n0.525395 0.737599 0.237005 O\n0.474603 0.262401 0.762993 O\n0.025395 0.711610 0.762993 O\n0.025080 0.265709 0.759373 O\n0.474918 0.265708 0.209208 O\n",
"nsites": 14,
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"spacegroup": 74
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{
"id": "jvasp-13168",
"created_at": "2022-09-04T14:38:16.918641Z",
"updated_at": "2022-09-04T14:38:16.918660Z",
"structure_string": "Li2 Co2 P2 O8\n1.0\n4.948572 -0.002611 0.000000\n1.887320 4.574537 0.000000\n0.000000 -0.000000 6.068349\nLi Co P O\n2 2 2 8\ndirect\n0.331435 0.331437 0.750000 Li\n0.668563 0.668564 0.250000 Li\n0.000000 0.000000 0.500001 Co\n0.000000 0.000000 0.000000 Co\n0.351127 0.351129 0.250000 P\n0.648871 0.648872 0.750000 P\n0.243503 0.694850 0.250000 O\n0.756495 0.305151 0.750000 O\n0.245680 0.245681 0.458403 O\n0.754321 0.754320 0.958404 O\n0.245680 0.245681 0.041597 O\n0.694850 0.243505 0.250000 O\n0.754321 0.754320 0.541596 O\n0.305150 0.756496 0.750000 O\n",
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],
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"density_atomic": 0.10189102223405598,
"volume": 137.40170324172732,
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"formula_full": "Li2 Co2 P2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-44741",
"created_at": "2022-09-04T14:38:07.197657Z",
"updated_at": "2022-09-04T14:38:07.197670Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.802680 0.007216 0.005102\n2.907588 5.021660 0.005102\n2.907588 1.678697 4.732766\nLi V Fe O\n2 3 1 8\ndirect\n0.125221 0.125221 0.125221 Li\n0.874779 0.874781 0.874779 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000001 0.500000 V\n0.500000 0.500001 -0.000000 V\n0.500000 0.500001 0.500000 Fe\n0.259880 0.259881 0.259880 O\n0.261824 0.261824 0.716101 O\n0.261824 0.716101 0.261824 O\n0.716101 0.261825 0.261824 O\n0.283899 0.738177 0.738176 O\n0.738176 0.283900 0.738176 O\n0.738176 0.738177 0.283899 O\n0.740120 0.740121 0.740120 O\n",
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{
"id": "jvasp-21475",
"created_at": "2022-09-04T14:38:26.902126Z",
"updated_at": "2022-09-04T14:38:26.902151Z",
"structure_string": "Sm10 Co4\n1.0\n5.928138 0.000000 -2.327273\n-0.292893 6.898978 -0.746070\n0.013896 0.014061 8.749246\nSm Co\n10 4\ndirect\n0.354942 0.684159 0.570614 Sm\n0.784330 0.815842 0.429388 Sm\n0.645059 0.315842 0.429388 Sm\n0.215672 0.184158 0.570613 Sm\n0.570526 0.750000 0.000000 Sm\n0.429475 0.250000 0.000000 Sm\n0.799714 0.084828 0.810578 Sm\n0.989137 0.415172 0.189423 Sm\n0.200287 0.915172 0.189423 Sm\n0.010865 0.584828 0.810578 Sm\n0.596524 0.426783 0.778657 Co\n0.817867 0.073217 0.221344 Co\n0.403477 0.573217 0.221344 Co\n0.182134 0.926783 0.778657 Co\n",
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{
"id": "jvasp-24915",
"created_at": "2022-09-04T14:38:26.897586Z",
"updated_at": "2022-09-04T14:38:26.897595Z",
"structure_string": "Cu2 As2 Pb2 O8\n1.0\n4.895984 -0.033777 0.044465\n0.540398 5.839303 -0.030531\n2.092024 1.361159 7.613345\nCu As Pb O\n2 2 2 8\ndirect\n0.363868 0.807282 0.995592 Cu\n0.636131 0.192717 0.004409 Cu\n0.580535 0.796308 0.313085 As\n0.419464 0.203691 0.686917 As\n0.071923 0.289655 0.316781 Pb\n0.928076 0.710344 0.683220 Pb\n0.781090 0.030354 0.185981 O\n0.218909 0.969644 0.814020 O\n0.223378 0.378048 0.562391 O\n0.492941 0.371784 0.826900 O\n0.727657 0.091213 0.563326 O\n0.272341 0.908786 0.436675 O\n0.776621 0.621951 0.437610 O\n0.507058 0.628214 0.173101 O\n",
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{
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"created_at": "2022-09-04T14:38:07.375007Z",
"updated_at": "2022-09-04T14:38:07.375035Z",
"structure_string": "Rb4 Cu2 Cl8\n1.0\n6.929594 -0.000000 -0.000000\n0.000000 6.287457 -2.913019\n0.000000 0.206488 8.687614\nRb Cu Cl\n4 2 8\ndirect\n0.500000 0.141574 0.283149 Rb\n0.000000 0.358427 0.716851 Rb\n0.000000 0.641574 0.283149 Rb\n0.500000 0.858427 0.716851 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.653625 0.307248 Cl\n0.000000 0.846376 0.692752 Cl\n0.500000 0.346376 0.692752 Cl\n0.000000 0.153625 0.307248 Cl\n0.761519 0.238482 0.000000 Cl\n0.261519 0.261519 0.000000 Cl\n0.238481 0.761519 0.000000 Cl\n0.738480 0.738482 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:38:27.905385Z",
"updated_at": "2022-09-04T14:38:27.905418Z",
"structure_string": "V6 S8\n1.0\n4.549173 -7.879399 0.000000\n4.549173 7.879399 0.000000\n-0.000000 -0.000000 3.253908\nV S\n6 8\ndirect\n0.116745 0.488331 0.250000 V\n0.488330 0.371584 0.750000 V\n0.628415 0.116745 0.750000 V\n0.371584 0.883255 0.250000 V\n0.511669 0.628415 0.250000 V\n0.883255 0.511669 0.750000 V\n0.666667 0.333333 0.250000 S\n0.333333 0.666667 0.750000 S\n0.293188 0.345232 0.250000 S\n0.345232 0.052043 0.750000 S\n0.947956 0.293188 0.750000 S\n0.052043 0.706811 0.250000 S\n0.706811 0.654768 0.750000 S\n0.654767 0.947956 0.250000 S\n",
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"formula_full": "V6 S8",
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},
{
"id": "jvasp-43070",
"created_at": "2022-09-04T14:38:06.733052Z",
"updated_at": "2022-09-04T14:38:06.733076Z",
"structure_string": "Li4 Mn2 F8\n1.0\n2.933193 0.000000 0.000000\n-1.466596 4.748175 0.000000\n0.000000 -0.000000 9.733823\nLi Mn F\n4 2 8\ndirect\n0.374542 0.749087 0.438113 Li\n0.374542 0.749087 0.061887 Li\n0.625457 0.250914 0.561887 Li\n0.625457 0.250914 0.938113 Li\n0.119499 0.238999 0.250000 Mn\n0.880499 0.761002 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.458215 0.916436 0.250000 F\n0.276855 0.553713 0.617227 F\n0.276855 0.553713 0.882772 F\n0.541783 0.083565 0.750000 F\n0.723143 0.446288 0.117227 F\n0.723143 0.446288 0.382772 F\n",
"nsites": 14,
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"volume": 135.56600615627175,
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"formula_full": "Li4 Mn2 F8",
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"spacegroup": 63
}
]
}