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{
"id": "jvasp-11648",
"created_at": "2022-09-04T14:37:07.186115Z",
"updated_at": "2022-09-04T14:37:07.186138Z",
"structure_string": "Al2 Ni4 O8\n1.0\n5.748562 -0.024022 -0.024721\n-0.026222 5.748532 0.024207\n-2.878403 -2.844617 4.082636\nAl Ni O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500001 Al\n0.374969 0.124962 0.750004 Ni\n0.625033 0.875038 0.249998 Ni\n0.000001 0.500000 0.500001 Ni\n0.000000 0.000000 0.000000 Ni\n0.755143 0.736574 0.518537 O\n0.218035 0.736607 0.981461 O\n0.758222 0.727512 0.969316 O\n0.244858 0.263426 0.481465 O\n0.241800 0.711093 0.469315 O\n0.781966 0.263393 0.018541 O\n0.758201 0.288908 0.530686 O\n0.241780 0.272488 0.030686 O\n",
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{
"id": "jvasp-50228",
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"updated_at": "2022-09-04T14:37:02.250319Z",
"structure_string": "Rb6 In2 O6\n1.0\n3.846407 5.923820 0.093028\n-3.846407 5.923820 -0.093028\n-1.484320 0.000000 6.804663\nRb In O\n6 2 6\ndirect\n0.367695 0.632305 0.647548 Rb\n0.808533 0.808533 0.500000 Rb\n0.191467 0.191467 0.500000 Rb\n0.259241 0.259241 0.000000 Rb\n0.740759 0.740759 -0.000000 Rb\n0.632305 0.367695 0.352451 Rb\n0.180448 0.819552 0.146365 In\n0.819551 0.180448 0.853634 In\n0.095391 0.904609 0.833702 O\n0.161070 0.552301 0.271161 O\n0.447699 0.838930 0.271161 O\n0.838930 0.447699 0.728839 O\n0.552301 0.161070 0.728839 O\n0.904609 0.095391 0.166298 O\n",
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],
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"density_atomic": 0.04491063000768958,
"volume": 311.7302072494402,
"volume_molar": 13.409165622857866,
"formula_full": "Rb6 In2 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 12
},
{
"id": "jvasp-10035",
"created_at": "2022-09-04T14:37:10.608990Z",
"updated_at": "2022-09-04T14:37:10.609016Z",
"structure_string": "Ca2 Sn4 O8\n1.0\n6.725559 -0.445791 -0.079236\n2.976713 6.047399 -0.079236\n3.169394 1.829851 5.175599\nCa Sn O\n2 4 8\ndirect\n0.125000 0.625000 0.625000 Ca\n0.625000 0.125000 0.625000 Ca\n0.004883 0.004884 0.995116 Sn\n0.245116 0.245116 0.254884 Sn\n0.625000 0.625001 0.124999 Sn\n0.625000 0.625000 0.624999 Sn\n0.394568 0.394568 0.363732 O\n0.437536 0.808724 0.376869 O\n0.394567 0.394568 0.847134 O\n0.808724 0.437537 0.376869 O\n0.441276 0.812464 0.873129 O\n0.812463 0.441277 0.873129 O\n0.855432 0.855433 0.402865 O\n0.855432 0.855433 0.886266 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-O-Sn",
"density": 5.165840256472336,
"density_atomic": 0.0637682945994946,
"volume": 219.54483945240963,
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"formula_full": "Ca2 Sn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-55190",
"created_at": "2022-09-04T14:37:00.628380Z",
"updated_at": "2022-09-04T14:37:00.628415Z",
"structure_string": "Rb4 Fe2 I8\n1.0\n0.000000 7.562748 0.073669\n8.011846 0.000000 0.000000\n0.000000 -3.399544 -9.748732\nRb Fe I\n4 2 8\ndirect\n0.800957 0.258051 0.962630 Rb\n0.702613 0.258302 0.412254 Rb\n0.297387 0.758302 0.587746 Rb\n0.199044 0.758051 0.037369 Rb\n0.198215 0.255085 0.785792 Fe\n0.801786 0.755085 0.214208 Fe\n0.367730 0.252757 0.055059 I\n0.417845 0.254163 0.637728 I\n0.973375 0.512612 0.720982 I\n0.632271 0.752757 0.944940 I\n0.030800 0.500331 0.280418 I\n0.582155 0.754164 0.362272 I\n0.026626 0.012612 0.279017 I\n0.969201 0.000331 0.719582 I\n",
"nsites": 14,
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"elements": [
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"density": 4.143127110734461,
"density_atomic": 0.023781838790333788,
"volume": 588.6845051565293,
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"formula_full": "Rb4 Fe2 I8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 3.142857142857114e-05,
"spacegroup": 11
},
{
"id": "jvasp-48619",
"created_at": "2022-09-04T14:37:02.178123Z",
"updated_at": "2022-09-04T14:37:02.178141Z",
"structure_string": "Li3 Mn3 O1 F7\n1.0\n-0.121244 4.300225 4.300225\n4.300225 -0.121244 4.300225\n4.300225 4.300225 -0.121244\nLi Mn O F\n3 3 1 7\ndirect\n0.999230 0.999230 0.999230 Li\n0.257942 0.257942 0.257942 Li\n0.622501 0.622501 0.622501 Li\n0.613909 0.133007 0.613909 Mn\n0.613909 0.613909 0.133007 Mn\n0.133007 0.613909 0.613909 Mn\n0.386402 0.386402 0.386402 O\n0.865260 0.385726 0.385726 F\n0.385726 0.865260 0.385726 F\n0.385726 0.385726 0.865260 F\n0.866025 0.866025 0.388065 F\n0.866025 0.388065 0.866025 F\n0.866263 0.866263 0.866263 F\n0.388065 0.866025 0.866025 F\n",
"nsites": 14,
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],
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"density": 3.352120254745011,
"density_atomic": 0.08445778363985024,
"volume": 165.76328902614364,
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"formula_full": "Li3 Mn3 O1 F7",
"formula_reduced": "Li3Mn3OF7",
"formula_anonymous": "AB3C3D7",
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"spacegroup": 160
},
{
"id": "jvasp-34571",
"created_at": "2022-09-04T14:37:10.914131Z",
"updated_at": "2022-09-04T14:37:10.914153Z",
"structure_string": "Mn2 Al2 F10\n1.0\n3.617598 0.000000 0.000000\n-1.808799 4.974814 0.000000\n0.000000 -0.000000 9.584191\nMn Al F\n2 2 10\ndirect\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.794276 0.588551 0.250000 Al\n0.205724 0.411449 0.750000 Al\n0.305541 0.611082 0.250000 F\n0.694459 0.388918 0.750000 F\n0.072415 0.144830 0.615107 F\n0.927585 0.855169 0.384893 F\n0.330866 0.661733 0.884332 F\n0.669134 0.338266 0.115668 F\n0.669134 0.338266 0.384332 F\n0.330866 0.661733 0.615668 F\n0.072415 0.144830 0.884893 F\n0.927585 0.855169 0.115107 F\n",
"nsites": 14,
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],
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"density": 3.4062991775277696,
"density_atomic": 0.08116623906996413,
"volume": 172.48550826572364,
"volume_molar": 7.419514355973796,
"formula_full": "Mn2 Al2 F10",
"formula_reduced": "MnAlF5",
"formula_anonymous": "ABC5",
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"spacegroup": 63
},
{
"id": "jvasp-42210",
"created_at": "2022-09-04T14:36:54.830027Z",
"updated_at": "2022-09-04T14:36:54.830048Z",
"structure_string": "Tb5 O9\n1.0\n5.339457 -2.669728 2.814516\n0.000000 -0.000000 5.629032\n-2.669728 -5.339457 -2.814516\nTb O\n5 9\ndirect\n0.998654 0.983881 0.027734 Tb\n0.201347 0.554800 0.372266 Tb\n0.427734 0.217465 0.801347 Tb\n0.772266 0.443853 0.598654 Tb\n0.600000 0.800000 0.200000 Tb\n0.100000 0.550000 0.700000 O\n0.317342 0.642028 0.108096 O\n0.691905 0.866068 0.917343 O\n0.508096 0.240629 0.482658 O\n0.747164 0.316436 0.878086 O\n0.452837 0.785516 0.521915 O\n0.278085 0.136400 0.052836 O\n0.882659 0.451275 0.291904 O\n0.921916 0.961648 0.347164 O\n",
"nsites": 14,
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],
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"volume": 200.60321303623772,
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"formula_full": "Tb5 O9",
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"spacegroup": 82
},
{
"id": "jvasp-34560",
"created_at": "2022-09-04T14:37:01.233985Z",
"updated_at": "2022-09-04T14:37:01.234010Z",
"structure_string": "Zn4 Si2 O8\n1.0\n5.705440 -0.008154 -1.779644\n-3.089279 4.796714 -1.779644\n0.004455 0.008154 5.976551\nZn Si O\n4 2 8\ndirect\n0.375000 0.278969 0.403970 Zn\n0.875000 0.971030 0.596032 Zn\n0.721031 0.125000 0.096032 Zn\n0.028969 0.624999 0.903969 Zn\n0.500000 0.500000 0.000001 Si\n0.250000 0.749999 0.500000 Si\n0.091385 0.800761 0.676283 O\n0.584898 0.908614 0.709378 O\n0.658615 0.834897 0.209378 O\n0.550762 0.341385 0.176283 O\n0.165103 0.374478 0.823717 O\n0.199238 0.875520 0.290623 O\n0.124479 0.415102 0.323718 O\n0.625521 0.449238 0.790624 O\n",
"nsites": 14,
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],
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"density_atomic": 0.08558628342661828,
"volume": 163.57761360210958,
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"formula_full": "Zn4 Si2 O8",
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"spacegroup": 122
},
{
"id": "jvasp-11307",
"created_at": "2022-09-04T14:37:11.329525Z",
"updated_at": "2022-09-04T14:37:11.329548Z",
"structure_string": "Mg2 Mo2 F10\n1.0\n5.026263 0.091902 -1.927761\n-2.015747 4.942476 -0.704778\n-0.112508 -0.038466 7.649214\nMg Mo F\n2 2 10\ndirect\n0.271838 0.521839 0.749999 Mg\n0.728160 0.478161 0.250000 Mg\n0.000000 0.000000 0.000000 Mo\n0.499999 -0.000001 0.500000 Mo\n0.391194 0.141195 0.250000 F\n0.608804 0.858805 0.749999 F\n0.563670 0.696756 0.355077 F\n0.841677 0.208593 0.144922 F\n0.759181 0.668488 0.049348 F\n0.119139 0.709834 0.450651 F\n0.240818 0.331512 0.950651 F\n0.880859 0.290166 0.549348 F\n0.158321 0.791407 0.855076 F\n0.436329 0.303243 0.644922 F\n",
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{
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"created_at": "2022-09-04T14:37:08.641207Z",
"updated_at": "2022-09-04T14:37:08.641225Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.703620 -0.035611 0.012754\n2.729601 5.008272 0.011585\n2.848851 1.681242 4.642794\nMg Fe O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.499999 Fe\n0.000000 -0.000000 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.287264 0.226429 0.743137 O\n0.742149 0.242159 0.271561 O\n0.726431 0.787260 0.743175 O\n0.257836 0.757850 0.255873 O\n0.273569 0.212740 0.256824 O\n0.257852 0.757840 0.728438 O\n0.742165 0.242150 0.744126 O\n0.712736 0.773570 0.256862 O\n",
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"volume": 132.8383015741165,
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{
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"created_at": "2022-09-04T14:37:02.224504Z",
"updated_at": "2022-09-04T14:37:02.224525Z",
"structure_string": "Ag6 As2 S6\n1.0\n6.732564 0.143713 -1.491899\n-1.888055 6.464002 -1.491899\n0.105364 0.143713 6.895077\nAg As S\n6 2 6\ndirect\n0.265362 0.927051 0.450830 Ag\n0.927050 0.450830 0.265362 Ag\n0.450830 0.265362 0.927052 Ag\n0.765361 0.950830 0.427051 Ag\n0.427050 0.765362 0.950831 Ag\n0.950829 0.427051 0.765363 Ag\n0.003508 0.003508 0.003508 As\n0.503507 0.503507 0.503508 As\n0.095404 0.778094 0.760848 S\n0.778093 0.760848 0.095405 S\n0.595405 0.260848 0.278094 S\n0.760847 0.095405 0.778094 S\n0.260848 0.278094 0.595406 S\n0.278093 0.595405 0.260848 S\n",
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},
{
"id": "jvasp-50993",
"created_at": "2022-09-04T14:37:00.934352Z",
"updated_at": "2022-09-04T14:37:00.934376Z",
"structure_string": "Yb2 H6 O6\n1.0\n0.000000 6.147450 0.002512\n3.532262 0.000000 0.000000\n0.000000 -3.070117 -5.326056\nYb H O\n2 6 6\ndirect\n0.666763 0.250000 0.333370 Yb\n0.333237 0.750000 0.666632 Yb\n0.160766 0.250000 0.273949 H\n0.113262 0.250000 0.839548 H\n0.725823 0.250000 0.886682 H\n0.839234 0.750000 0.726053 H\n0.886738 0.750000 0.160453 H\n0.274177 0.750000 0.113319 H\n0.079166 0.250000 0.376265 O\n0.297124 0.250000 0.920913 O\n0.623629 0.250000 0.702805 O\n0.920834 0.750000 0.623736 O\n0.702876 0.750000 0.079088 O\n0.376371 0.750000 0.297197 O\n",
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"formula_full": "Yb2 H6 O6",
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"formula_anonymous": "AB3C3",
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}
]
}