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{
"id": "jvasp-57158",
"created_at": "2022-09-04T14:37:32.164441Z",
"updated_at": "2022-09-04T14:37:32.164473Z",
"structure_string": "Zr2 Tl2 Cd2 F14\n1.0\n6.561040 0.028554 -0.000000\n-2.966624 5.852111 -0.000000\n0.000000 -0.000000 8.578411\nZr Tl Cd F\n2 2 2 14\ndirect\n0.192455 0.807545 0.250000 Zr\n0.807545 0.192454 0.750000 Zr\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.807647 0.192352 0.250000 Cd\n0.192353 0.807647 0.750000 Cd\n0.172241 0.474241 0.250000 F\n0.202807 0.797193 0.486461 F\n0.525759 0.827759 0.250000 F\n0.564193 0.845014 0.750000 F\n0.474241 0.172240 0.750000 F\n0.827759 0.525758 0.750000 F\n0.154986 0.435807 0.750000 F\n0.797193 0.202807 0.513539 F\n0.009223 0.990778 0.250000 F\n0.435807 0.154986 0.250000 F\n0.845014 0.564192 0.250000 F\n0.797193 0.202807 0.986461 F\n0.202807 0.797193 0.013539 F\n0.990777 0.009222 0.750000 F\n",
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{
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"updated_at": "2022-09-04T14:36:09.522998Z",
"structure_string": "Nb4 Se4 O4 F28\n1.0\n7.046003 0.000000 0.000000\n-0.000000 7.793471 0.000000\n0.000000 0.000000 11.095696\nNb Se O F\n4 4 4 28\ndirect\n0.799577 0.750000 0.345578 Nb\n0.200423 0.250000 0.654422 Nb\n0.700423 0.750000 0.845578 Nb\n0.299577 0.250000 0.154422 Nb\n0.247651 0.750000 0.499645 Se\n0.747651 0.250000 0.000356 Se\n0.752348 0.250000 0.500356 Se\n0.252349 0.750000 0.999645 Se\n0.485056 0.750000 0.980401 O\n0.014944 0.750000 0.480401 O\n0.514943 0.250000 0.019599 O\n0.985056 0.250000 0.519599 O\n0.806276 0.085387 0.103356 F\n0.693723 0.085387 0.603356 F\n0.806276 0.414613 0.103356 F\n0.306277 0.585387 0.396645 F\n0.193446 0.001275 0.641022 F\n0.693446 0.998725 0.858978 F\n0.806554 0.501275 0.358978 F\n0.306554 0.498725 0.141022 F\n0.806554 0.998725 0.358978 F\n0.306554 0.001275 0.141022 F\n0.193446 0.498725 0.641022 F\n0.306277 0.914613 0.396645 F\n0.693446 0.501275 0.858978 F\n0.504966 0.250000 0.267033 F\n0.995033 0.250000 0.767033 F\n0.495033 0.750000 0.732967 F\n0.193723 0.914613 0.896645 F\n0.105789 0.250000 0.270897 F\n0.394211 0.250000 0.770897 F\n0.894211 0.750000 0.729103 F\n0.630864 0.750000 0.483621 F\n0.130864 0.250000 0.016380 F\n0.369135 0.250000 0.516380 F\n0.869135 0.750000 0.983621 F\n0.193723 0.585387 0.896645 F\n0.693723 0.414613 0.603356 F\n0.004967 0.750000 0.232967 F\n0.605788 0.750000 0.229103 F\n",
"nsites": 40,
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"formula_full": "Nb4 Se4 O4 F28",
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{
"id": "jvasp-32846",
"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-30145",
"created_at": "2022-09-04T14:36:46.689576Z",
"updated_at": "2022-09-04T14:36:46.689607Z",
"structure_string": "Co2 P2 H12 O12 F2\n1.0\n4.662550 0.043509 -0.778757\n-0.247927 5.579127 -0.590455\n0.108080 -0.073585 10.239612\nCo P H O F\n2 2 12 12 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.063387 0.827613 0.692414 P\n0.936612 0.172387 0.307586 P\n0.127669 0.253316 0.612911 H\n0.351388 0.459065 0.595414 H\n0.648612 0.540935 0.404586 H\n0.530997 0.220596 0.896835 H\n0.469002 0.779403 0.103165 H\n0.872330 0.746684 0.387089 H\n0.255380 0.814060 0.211617 H\n0.259523 0.439632 0.076329 H\n0.740476 0.560367 0.923671 H\n0.491153 0.232773 0.104353 H\n0.508846 0.767227 0.895646 H\n0.744619 0.185940 0.788383 H\n0.331263 0.285840 0.607147 O\n0.668737 0.714159 0.392853 O\n0.732292 0.242157 0.883736 O\n0.267707 0.757843 0.116264 O\n0.308081 0.271781 0.047169 O\n0.691918 0.728219 0.952831 O\n0.724332 0.235889 0.402236 O\n0.854659 0.021841 0.652262 O\n0.275668 0.764111 0.597764 O\n0.798067 0.123114 0.161295 O\n0.201932 0.876886 0.838705 O\n0.145341 0.978159 0.347738 O\n0.871210 0.587390 0.684130 F\n0.128790 0.412610 0.315870 F\n",
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"volume": 266.7230770988892,
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"formula_full": "Co2 P2 H12 O12 F2",
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{
"id": "jvasp-51385",
"created_at": "2022-09-04T14:37:04.746984Z",
"updated_at": "2022-09-04T14:37:04.746996Z",
"structure_string": "Na1 Te1 H6 O6 F1\n1.0\n3.002931 1.733743 4.500733\n-3.002931 1.733743 4.500733\n0.000000 -3.467486 4.500733\nNa Te H O F\n1 1 6 6 1\ndirect\n0.374151 0.374151 0.374153 Na\n0.003778 0.003778 0.003778 Te\n0.952225 0.015497 0.462649 H\n0.015497 0.462647 0.952227 H\n0.462648 0.952226 0.015498 H\n0.322776 0.802181 0.610767 H\n0.802181 0.610765 0.322778 H\n0.610765 0.322776 0.802183 H\n0.820303 0.060101 0.364392 O\n0.060101 0.364391 0.820305 O\n0.364391 0.820304 0.060102 O\n0.157404 0.977304 0.629115 O\n0.977304 0.629114 0.157405 O\n0.629114 0.157404 0.977306 O\n0.554448 0.554448 0.554450 F\n",
"nsites": 15,
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"density_atomic": 0.1066907295903992,
"volume": 140.59328357381304,
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"formula_full": "Na1 Te1 H6 O6 F1",
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{
"id": "jvasp-8321",
"created_at": "2022-09-04T14:37:05.375580Z",
"updated_at": "2022-09-04T14:37:05.375589Z",
"structure_string": "Ca1 Fe1 W1 O6\n1.0\n4.606404 0.000047 2.659588\n1.535511 4.342945 2.659590\n0.000067 0.000050 5.319060\nCa Fe W O\n1 1 1 6\ndirect\n0.750000 0.750003 0.750002 Ca\n0.499998 0.500001 0.500002 Fe\n0.999997 -0.000000 0.999998 W\n0.254635 0.745373 0.745369 O\n0.254629 0.745371 0.254626 O\n0.745372 0.254634 0.745370 O\n0.254630 0.254628 0.745368 O\n0.745369 0.254628 0.254628 O\n0.745371 0.745374 0.254633 O\n",
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"formula_full": "Ca1 Fe1 W1 O6",
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{
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"created_at": "2022-09-04T14:37:05.395036Z",
"updated_at": "2022-09-04T14:37:05.395062Z",
"structure_string": "Tc4 S4 O24 F4\n1.0\n6.841974 0.000000 -0.925321\n0.000000 7.986451 0.000000\n-0.044181 0.000000 8.933835\nTc S O F\n4 4 24 4\ndirect\n0.736285 0.344509 0.158067 Tc\n0.736285 0.155491 0.658067 Tc\n0.263714 0.655491 0.841932 Tc\n0.263714 0.844509 0.341933 Tc\n0.903858 0.767120 0.563244 S\n0.096141 0.232879 0.436756 S\n0.903858 0.732879 0.063244 S\n0.096142 0.267121 0.936756 S\n0.752431 0.134572 0.172260 O\n0.162090 0.114130 0.331580 O\n0.563088 0.399472 0.264018 O\n0.036075 0.341003 0.071168 O\n0.964276 0.360039 0.364052 O\n0.035724 0.639961 0.635948 O\n0.436912 0.600528 0.735981 O\n0.247569 0.865427 0.827740 O\n0.837910 0.885870 0.668419 O\n0.162090 0.385870 0.831580 O\n0.837909 0.614130 0.168419 O\n0.752431 0.365427 0.672259 O\n0.637529 0.379963 0.977262 O\n0.963925 0.658997 0.928831 O\n0.362471 0.879963 0.522737 O\n0.362471 0.620037 0.022737 O\n0.436912 0.899472 0.235981 O\n0.963925 0.841003 0.428832 O\n0.964276 0.139961 0.864051 O\n0.036075 0.158997 0.571168 O\n0.637529 0.120037 0.477262 O\n0.035724 0.860039 0.135948 O\n0.563088 0.100528 0.764018 O\n0.247569 0.634572 0.327740 O\n0.283763 0.334273 0.500115 F\n0.283763 0.165727 1.000115 F\n0.716237 0.665727 0.499884 F\n0.716237 0.834273 -0.000116 F\n",
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{
"id": "jvasp-85934",
"created_at": "2022-09-04T14:36:21.892093Z",
"updated_at": "2022-09-04T14:36:21.892114Z",
"structure_string": "Li2 U2 As2 O12\n1.0\n5.021007 -0.003429 -0.651124\n-1.397828 5.203560 0.009631\n0.015470 0.078432 10.107198\nLi U As O\n2 2 2 12\ndirect\n0.953809 0.561533 0.226626 Li\n0.046191 0.438467 0.773374 Li\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.411857 0.015847 0.741312 As\n0.588143 0.984153 0.258688 As\n0.183374 0.824821 0.836995 O\n0.538202 0.172897 0.382077 O\n0.273730 0.858074 0.164093 O\n0.461798 0.827103 0.617923 O\n0.280486 0.256338 0.669688 O\n0.726270 0.141925 0.835908 O\n0.719514 0.743662 0.330312 O\n0.823721 0.502572 0.606806 O\n0.235932 0.310587 0.972481 O\n0.176279 0.497427 0.393194 O\n0.816626 0.175178 0.163005 O\n0.764068 0.689412 0.027520 O\n",
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{
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"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
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{
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"created_at": "2022-09-04T14:38:48.674502Z",
"updated_at": "2022-09-04T14:38:48.674518Z",
"structure_string": "Ti2 Nb2 Ga2 O12\n1.0\n4.674016 -0.000000 0.000000\n0.000000 4.674016 0.000000\n-0.000000 -0.000000 9.079525\nTi Nb Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.499702 Ti\n0.000000 0.000000 0.999702 Ti\n0.500000 0.500000 0.833398 Nb\n0.000000 0.000000 0.333397 Nb\n0.500000 0.500000 0.167536 Ga\n0.000000 0.000000 0.667537 Ga\n0.700157 0.700157 0.000132 O\n0.304029 0.304029 0.664220 O\n0.306177 0.306177 0.335331 O\n0.299844 0.299844 0.000132 O\n0.806177 0.193823 0.835331 O\n0.193823 0.806177 0.835331 O\n0.804030 0.195971 0.164219 O\n0.693824 0.693824 0.335331 O\n0.200156 0.799845 0.500133 O\n0.195971 0.804030 0.164219 O\n0.799845 0.200156 0.500133 O\n0.695972 0.695972 0.664220 O\n",
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{
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"created_at": "2022-09-04T14:37:33.923078Z",
"updated_at": "2022-09-04T14:37:33.923101Z",
"structure_string": "Ca2 Ni2 W2 O12\n1.0\n0.000000 5.233687 0.004043\n5.312172 0.000000 0.000000\n0.000000 -5.213652 -7.457449\nCa Ni W O\n2 2 2 12\ndirect\n0.762174 0.700651 0.251101 Ca\n0.762174 0.299348 0.751102 Ca\n0.001790 0.747849 0.999806 Ni\n0.001789 0.252151 0.499806 Ni\n0.502082 0.235642 0.000568 W\n0.502082 0.764358 0.500568 W\n0.166096 0.962828 0.461826 O\n0.832202 0.457960 0.036933 O\n0.251603 0.460083 0.461175 O\n0.752044 0.953583 0.040358 O\n0.752045 0.046416 0.540358 O\n0.322862 0.759631 0.248192 O\n0.674757 0.258766 0.252811 O\n0.166096 0.037172 0.961826 O\n0.322862 0.240368 0.748192 O\n0.674757 0.741234 0.752811 O\n0.251603 0.539917 0.961175 O\n0.832203 0.542040 0.536933 O\n",
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{
"id": "jvasp-103218",
"created_at": "2022-09-04T14:36:35.869879Z",
"updated_at": "2022-09-04T14:36:35.869909Z",
"structure_string": "Na1 Ca1 H6 Ir1\n1.0\n4.397936 0.000000 2.539149\n1.465979 4.146414 2.539149\n0.000000 0.000000 5.078299\nNa Ca H Ir\n1 1 6 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.749999 0.750000 Ca\n0.764830 0.235170 0.235170 H\n0.235171 0.764829 0.235171 H\n0.764831 0.764829 0.235171 H\n0.235171 0.764829 0.764830 H\n0.764830 0.235170 0.764829 H\n0.235171 0.235170 0.764829 H\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Na",
"Ca",
"H",
"Ir"
],
"chemical_system": "Ca-H-Ir-Na",
"density": 4.686002703697868,
"density_atomic": 0.09718576878320949,
"volume": 92.60615121619436,
"volume_molar": 6.196525309619641,
"formula_full": "Na1 Ca1 H6 Ir1",
"formula_reduced": "NaCaH6Ir",
"formula_anonymous": "ABCD6",
"energy_above_hull": 2.4230222800000005,
"spacegroup": 216
}
]
}