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{
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{
"id": "jvasp-9498",
"created_at": "2022-09-04T14:38:10.040743Z",
"updated_at": "2022-09-04T14:38:10.040757Z",
"structure_string": "Zn2 Si2 Ni2 O10\n1.0\n5.066200 -0.236604 0.058118\n-1.353799 5.142135 -0.011580\n-1.676635 -2.311354 6.202952\nZn Si Ni O\n2 2 2 10\ndirect\n0.344044 0.197522 0.789458 Zn\n0.664438 0.792301 0.239638 Zn\n0.691100 0.810744 0.748488 Si\n0.317392 0.179102 0.280622 Si\n0.004249 0.494922 0.514555 Ni\n0.004251 0.494925 0.014554 Ni\n0.715263 0.641568 0.921038 O\n0.972635 0.840854 0.657608 O\n0.293234 0.348280 0.108074 O\n0.035860 0.148990 0.371504 O\n0.616349 0.295101 0.486741 O\n0.305115 0.861201 0.148821 O\n0.392150 0.694758 0.542371 O\n0.703386 0.128646 0.880289 O\n0.871412 0.535143 0.253490 O\n0.137100 0.454710 0.775618 O\n",
"nsites": 16,
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"volume": 160.1494595992253,
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"formula_full": "Zn2 Si2 Ni2 O10",
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{
"id": "jvasp-12483",
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"updated_at": "2022-09-04T14:38:10.046948Z",
"structure_string": "Pb4 I4 Cl4\n1.0\n4.644140 -0.000000 0.000000\n0.000000 8.182603 0.000000\n0.000000 0.000000 9.666920\nPb I Cl\n4 4 4\ndirect\n0.250000 0.717527 0.616399 Pb\n0.750000 0.282473 0.383601 Pb\n0.250000 0.217527 0.883601 Pb\n0.750000 0.782473 0.116399 Pb\n0.250000 0.467996 0.169970 I\n0.750000 0.032003 0.669970 I\n0.250000 0.967996 0.330030 I\n0.750000 0.532003 0.830030 I\n0.750000 0.639852 0.438591 Cl\n0.250000 0.860147 0.938591 Cl\n0.750000 0.139852 0.061409 Cl\n0.250000 0.360147 0.561409 Cl\n",
"nsites": 12,
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],
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"density": 6.6819952940102985,
"density_atomic": 0.03266602856012652,
"volume": 367.3541146243804,
"volume_molar": 18.435484891943275,
"formula_full": "Pb4 I4 Cl4",
"formula_reduced": "PbICl",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-14404",
"created_at": "2022-09-04T14:38:10.049632Z",
"updated_at": "2022-09-04T14:38:10.049662Z",
"structure_string": "Ca1 Mn2 P2\n1.0\n1.895398 -3.282927 -0.000000\n1.895398 3.282927 0.000000\n-0.000000 -0.000000 6.758522\nCa Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666668 0.616664 Mn\n0.666668 0.333333 0.383336 Mn\n0.666668 0.333333 0.719283 P\n0.333333 0.666668 0.280716 P\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ca-Mn-P",
"density": 4.183502095197597,
"density_atomic": 0.0594465469615093,
"volume": 84.10917463780396,
"volume_molar": 10.13034577752555,
"formula_full": "Ca1 Mn2 P2",
"formula_reduced": "Ca(MnP)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.8367711805517235,
"spacegroup": 164
},
{
"id": "jvasp-46285",
"created_at": "2022-09-04T14:38:10.052019Z",
"updated_at": "2022-09-04T14:38:10.052045Z",
"structure_string": "Li5 Co5 Sn2 O12\n1.0\n5.201083 0.172224 -0.179236\n2.425296 4.604224 0.179236\n-0.789589 1.260709 9.780736\nLi Co Sn O\n5 5 2 12\ndirect\n0.190864 0.687229 0.500974 Li\n0.332003 0.805532 0.993748 Li\n0.687229 0.190863 0.999027 Li\n0.805534 0.332002 0.506253 Li\n0.910307 0.910305 0.750000 Li\n0.096202 0.096202 0.250000 Co\n0.005680 0.499419 0.001945 Co\n0.499419 0.005679 0.498055 Co\n0.407165 0.407164 0.250000 Co\n0.580233 0.580232 0.750000 Co\n0.752381 0.752379 0.250000 Sn\n0.248213 0.248212 0.750000 Sn\n0.797890 0.032183 0.373485 O\n0.941663 0.235288 0.868073 O\n0.235290 0.941662 0.631928 O\n0.126488 0.377443 0.377764 O\n0.377444 0.126487 0.122236 O\n0.309559 0.526969 0.867823 O\n0.526970 0.309558 0.632178 O\n0.466785 0.708272 0.369052 O\n0.708274 0.466783 0.130948 O\n0.621813 0.840417 0.866095 O\n0.840419 0.621811 0.633906 O\n0.032184 0.797889 0.126515 O\n",
"nsites": 24,
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"elements": [
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"Sn",
"O"
],
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"density": 5.532722744931134,
"density_atomic": 0.10538602304998358,
"volume": 227.7341843388191,
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"formula_full": "Li5 Co5 Sn2 O12",
"formula_reduced": "Li5Co5(SnO6)2",
"formula_anonymous": "A2B5C5D12",
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"spacegroup": 5
},
{
"id": "jvasp-18262",
"created_at": "2022-09-04T14:38:10.052517Z",
"updated_at": "2022-09-04T14:38:10.052547Z",
"structure_string": "Ti2 Ga2 Pt2\n1.0\n2.205985 -3.820878 -0.000000\n2.205985 3.820878 0.000000\n-0.000000 0.000000 5.491922\nTi Ga Pt\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333332 0.666666 0.250000 Ga\n0.666666 0.333332 0.750000 Ga\n0.333332 0.666666 0.750000 Pt\n0.666666 0.333332 0.250000 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 11.216330056478778,
"density_atomic": 0.06480838039051201,
"volume": 92.58061941752217,
"volume_molar": 9.292225363005128,
"formula_full": "Ti2 Ga2 Pt2",
"formula_reduced": "TiGaPt",
"formula_anonymous": "ABC",
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"spacegroup": 194
},
{
"id": "jvasp-46289",
"created_at": "2022-09-04T14:38:10.055977Z",
"updated_at": "2022-09-04T14:38:10.056001Z",
"structure_string": "Sr6 W2 O12\n1.0\n4.940605 2.852459 3.841140\n-4.940605 2.852460 3.841140\n-0.000000 -5.704920 3.841140\nSr W O\n6 2 12\ndirect\n0.436084 0.935056 0.746367 Sr\n0.253633 0.563916 0.064944 Sr\n0.064944 0.253634 0.563915 Sr\n0.935056 0.746367 0.436085 Sr\n0.746367 0.436085 0.935056 Sr\n0.563916 0.064944 0.253633 Sr\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.770882 0.453375 0.573544 O\n0.931632 0.729469 0.058272 O\n0.426456 0.229118 0.546625 O\n0.546625 0.426456 0.229118 O\n0.453375 0.573544 0.770882 O\n0.270530 0.941728 0.068368 O\n0.068368 0.270531 0.941728 O\n0.229118 0.546625 0.426456 O\n0.729470 0.058272 0.931632 O\n0.058272 0.931632 0.729469 O\n0.573544 0.770882 0.453375 O\n0.941728 0.068368 0.270531 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-Sr-W",
"density": 5.54913097895917,
"density_atomic": 0.06157705830095269,
"volume": 324.79628861534246,
"volume_molar": 9.779844841835889,
"formula_full": "Sr6 W2 O12",
"formula_reduced": "Sr3WO6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.178490993,
"spacegroup": 148
},
{
"id": "jvasp-19002",
"created_at": "2022-09-04T14:38:10.057063Z",
"updated_at": "2022-09-04T14:38:10.057087Z",
"structure_string": "Li4 P20\n1.0\n6.636218 0.000000 0.000000\n0.000000 6.634601 0.000000\n0.000000 0.000000 10.506038\nLi P\n4 20\ndirect\n0.051012 0.464298 0.921341 Li\n0.551012 0.535702 0.078659 Li\n0.051012 0.035702 0.421341 Li\n0.551012 0.964298 0.578659 Li\n0.685705 0.393586 0.872453 P\n0.185705 0.606414 0.127547 P\n0.667535 0.938878 0.191567 P\n0.167534 0.061122 0.808433 P\n0.667535 0.561122 0.691567 P\n0.167534 0.438878 0.308433 P\n0.668106 0.420991 0.305732 P\n0.168106 0.579009 0.694268 P\n0.668106 0.079009 0.805733 P\n0.411864 0.401595 0.593469 P\n0.185705 0.893586 0.627547 P\n0.911864 0.598405 0.406531 P\n0.411864 0.098405 0.093469 P\n0.911864 0.901595 0.906531 P\n0.924779 0.413968 0.586081 P\n0.424779 0.586032 0.413920 P\n0.924779 0.086032 0.086081 P\n0.424779 0.913968 0.913920 P\n0.168106 0.920991 0.194268 P\n0.685705 0.106414 0.372453 P\n",
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"elements": [
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],
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"density": 2.3234830863705724,
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"formula_full": "Li4 P20",
"formula_reduced": "LiP5",
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"spacegroup": 33
},
{
"id": "jvasp-46911",
"created_at": "2022-09-04T14:38:10.057374Z",
"updated_at": "2022-09-04T14:38:10.057390Z",
"structure_string": "Li3 Co2 Ni1 O6\n1.0\n-2.841531 0.010637 -0.007600\n-0.021688 -5.687742 0.053946\n1.409553 1.423125 6.116372\nLi Co Ni O\n3 2 1 6\ndirect\n0.000351 0.507226 0.003644 Li\n0.332376 0.168809 0.667590 Li\n0.664436 0.830408 0.331599 Li\n0.000612 0.002484 0.004012 Co\n0.664181 0.335109 0.331186 Co\n0.332398 0.668794 0.667600 Ni\n0.499593 0.774668 0.001941 O\n0.820852 0.428614 0.644589 O\n0.158322 0.102468 0.319458 O\n0.843937 0.908982 0.690607 O\n0.165200 0.562922 0.333258 O\n0.506472 0.235118 0.015742 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 4.920296614401341,
"density_atomic": 0.12119763015140672,
"volume": 99.0118369889654,
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"formula_full": "Li3 Co2 Ni1 O6",
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"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.3222296,
"spacegroup": 12
},
{
"id": "jvasp-43417",
"created_at": "2022-09-04T14:38:10.064595Z",
"updated_at": "2022-09-04T14:38:10.064620Z",
"structure_string": "Li2 Ti3 Ni1 O8\n1.0\n5.894603 -0.027216 -0.019245\n2.923731 5.118485 -0.019245\n2.923731 1.688016 4.832169\nLi Ti Ni O\n2 3 1 8\ndirect\n0.119505 0.119505 0.119505 Li\n0.499770 0.499770 0.499769 Li\n0.007482 0.498840 0.498840 Ti\n0.498840 0.007482 0.498840 Ti\n0.498841 0.498840 0.007481 Ti\n0.882766 0.882765 0.882764 Ni\n0.258997 0.258997 0.258996 O\n0.251601 0.251602 0.711946 O\n0.251602 0.711946 0.251601 O\n0.711946 0.251601 0.251601 O\n0.281447 0.747440 0.747439 O\n0.747440 0.281447 0.747439 O\n0.747441 0.747440 0.281445 O\n0.742322 0.742321 0.742320 O\n",
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"formula_full": "Li2 Ti3 Ni1 O8",
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},
{
"id": "jvasp-109977",
"created_at": "2022-09-04T14:38:10.067374Z",
"updated_at": "2022-09-04T14:38:10.067402Z",
"structure_string": "La1 Y3\n1.0\n5.083992 -0.000000 0.000000\n0.000000 5.083992 0.000000\n-0.000000 -0.000000 5.083992\nLa Y\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n-0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n",
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},
{
"id": "jvasp-42919",
"created_at": "2022-09-04T14:38:10.067613Z",
"updated_at": "2022-09-04T14:38:10.067653Z",
"structure_string": "Mn8 O14 F2\n1.0\n6.461603 -0.008027 -0.018503\n-0.717380 6.421663 -0.018609\n-2.808420 -3.135981 5.417003\nMn O F\n8 14 2\ndirect\n0.695320 0.446077 0.139345 Mn\n0.803773 0.049495 0.856058 Mn\n0.323590 0.547749 0.354134 Mn\n0.196077 0.945322 0.639347 Mn\n0.799496 0.053771 0.356058 Mn\n0.697601 0.448108 0.648480 Mn\n0.198109 0.947601 0.148479 Mn\n0.297752 0.573589 0.854138 Mn\n0.902848 0.981018 0.617326 O\n0.400372 0.479046 0.619243 O\n0.268895 0.856378 0.883708 O\n0.631498 0.718344 0.115906 O\n0.229046 0.650374 0.119248 O\n0.867701 0.778221 0.882756 O\n0.964636 0.388897 0.618436 O\n0.138899 0.214634 0.118437 O\n0.528217 0.117701 0.382753 O\n0.764164 0.347777 0.881302 O\n0.731018 0.152851 0.117330 O\n0.606380 0.518894 0.383713 O\n0.097779 0.014163 0.381306 O\n0.468346 0.881497 0.615905 O\n0.351725 0.286764 0.883298 F\n0.036757 0.601722 0.383295 F\n",
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],
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"volume": 223.9903876039465,
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"formula_full": "Mn8 O14 F2",
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"formula_anonymous": "AB4C7",
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"spacegroup": 9
},
{
"id": "jvasp-17920",
"created_at": "2022-09-04T14:38:10.068230Z",
"updated_at": "2022-09-04T14:38:10.068260Z",
"structure_string": "Y1 Ge2 Ru2\n1.0\n3.966724 0.000000 -1.565431\n-0.617783 3.918322 -1.565431\n-0.009941 -0.011631 5.783268\nY Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.629903 0.629902 0.259806 Ge\n0.370097 0.370097 0.740195 Ge\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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],
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"volume": 89.74431801570817,
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"formula_full": "Y1 Ge2 Ru2",
"formula_reduced": "Y(GeRu)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
}
]
}