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{
"id": "mp-27566",
"created_at": "2022-09-04T14:46:33.814472Z",
"structure_string": "K6 Pt4 O8\n1.0\n3.079974 -4.697077 0.000000\n3.079974 4.697077 0.000000\n0.000000 0.000000 11.795928\nK Pt O\n6 4 8\ndirect\n0.351832 0.648168 0.932274 K\n0.648168 0.351832 0.432274 K\n0.648168 0.351832 0.067726 K\n0.351832 0.648168 0.567726 K\n0.710607 0.289393 0.750000 K\n0.289393 0.710607 0.250000 K\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.078140 0.921860 0.750000 Pt\n0.921860 0.078140 0.250000 Pt\n0.710505 0.872584 0.115868 O\n0.289495 0.127416 0.615868 O\n0.872584 0.710505 0.884132 O\n0.127416 0.289495 0.384132 O\n0.289495 0.127416 0.884132 O\n0.710505 0.872584 0.384132 O\n0.127416 0.289495 0.115868 O\n0.872584 0.710505 0.615868 O\n",
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},
{
"id": "mp-606604",
"created_at": "2022-09-04T14:46:33.958281Z",
"structure_string": "Cs1 Li2 F3\n1.0\n-2.028419 2.028419 5.142321\n2.028419 -2.028419 5.142321\n2.028419 2.028419 -5.142321\nCs Li F\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.690711 0.690711 0.000000 Li\n0.309289 0.309289 0.000000 Li\n0.750000 0.250000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.250000 0.750000 0.500000 F\n",
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"volume": 84.63198249548384,
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"spacegroup": 139
},
{
"id": "mp-567480",
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"structure_string": "Mn1 Sb1 Pt1\n1.0\n0.000000 3.130056 3.130056\n3.130056 0.000000 3.130056\n3.130056 3.130056 0.000000\nMn Sb Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Sb\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 3,
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"elements": [
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"density": 10.065867073157166,
"density_atomic": 0.04891419789270618,
"volume": 61.33188581729445,
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"formula_full": "Mn1 Sb1 Pt1",
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"updated_at": "2021-11-28T01:37:42.444000Z",
"spacegroup": 216
},
{
"id": "mp-561182",
"created_at": "2022-09-04T14:46:33.993322Z",
"structure_string": "Ba4 Tl2 Cu2 Hg1 O10\n1.0\n-1.960376 1.960376 21.762335\n1.960376 -1.960376 21.762335\n1.960376 1.960376 -21.762335\nBa Tl Cu Hg O\n4 2 2 1 10\ndirect\n0.341963 0.341963 0.000000 Ba\n0.569095 0.569095 0.000000 Ba\n0.430905 0.430905 0.000000 Ba\n0.658037 0.658037 0.000000 Ba\n0.223907 0.223907 0.000000 Tl\n0.776093 0.776093 0.000000 Tl\n0.113925 0.113925 0.000000 Cu\n0.886075 0.886075 0.000000 Cu\n0.000000 0.000000 0.000000 Hg\n0.386701 0.886701 0.500000 O\n0.953698 0.953698 0.000000 O\n0.728421 0.728421 0.000000 O\n0.046302 0.046302 0.000000 O\n0.822686 0.822686 0.000000 O\n0.613299 0.113299 0.500000 O\n0.886701 0.386701 0.500000 O\n0.271579 0.271579 0.000000 O\n0.177314 0.177314 0.000000 O\n0.113299 0.613299 0.500000 O\n",
"nsites": 19,
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"elements": [
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],
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"formula_full": "Ba4 Tl2 Cu2 Hg1 O10",
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"updated_at": "2021-11-28T01:37:34.227000Z",
"spacegroup": 139
},
{
"id": "mp-757980",
"created_at": "2022-09-04T14:46:34.076589Z",
"structure_string": "Li4 Ti3 Mn2 Co3 O16\n1.0\n2.907283 4.984970 0.000000\n-2.907283 4.984970 0.000000\n0.000000 0.131373 9.504857\nLi Ti Mn Co O\n4 3 2 3 16\ndirect\n0.327131 0.327131 0.887836 Li\n0.018006 0.018006 0.990122 Li\n0.008791 0.008791 0.499902 Li\n0.662672 0.662672 0.402059 Li\n0.167531 0.667376 0.214096 Ti\n0.667376 0.167531 0.214096 Ti\n0.824513 0.824513 0.715346 Ti\n0.331992 0.331992 0.490959 Mn\n0.659949 0.659949 0.982247 Mn\n0.175850 0.175850 0.217299 Co\n0.340026 0.823792 0.709812 Co\n0.823792 0.340026 0.709812 Co\n0.163422 0.666836 0.596818 O\n0.479583 0.479583 0.344144 O\n0.340094 0.340094 0.102772 O\n0.007401 0.007401 0.313871 O\n0.998690 0.998690 0.803635 O\n0.666836 0.163422 0.596818 O\n0.040542 0.477452 0.345060 O\n0.477452 0.040542 0.345060 O\n0.841740 0.841740 0.107784 O\n0.166728 0.166728 0.600952 O\n0.510556 0.954196 0.840186 O\n0.954196 0.510556 0.840186 O\n0.663991 0.663991 0.603060 O\n0.332289 0.839858 0.106060 O\n0.508165 0.508165 0.821718 O\n0.839858 0.332289 0.106060 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O-Ti",
"density": 4.303687904323604,
"density_atomic": 0.10163249575171142,
"volume": 275.5024344615536,
"volume_molar": 5.925408714464823,
"formula_full": "Li4 Ti3 Mn2 Co3 O16",
"formula_reduced": "Li4Ti3Mn2Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.51185956,
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"spacegroup": 8
},
{
"id": "mp-17097",
"created_at": "2022-09-04T14:46:34.086789Z",
"structure_string": "Sr6 Ir6 O18\n1.0\n2.845634 -4.760178 0.000000\n2.845634 4.760178 0.000000\n0.000000 0.000000 14.485674\nSr Ir O\n6 6 18\ndirect\n0.991741 0.008259 0.750000 Sr\n0.008259 0.991741 0.250000 Sr\n0.323432 0.676568 0.891907 Sr\n0.323432 0.676568 0.608093 Sr\n0.676568 0.323432 0.108093 Sr\n0.676568 0.323432 0.391907 Sr\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.339045 0.660955 0.151997 Ir\n0.339045 0.660955 0.348003 Ir\n0.660955 0.339045 0.848003 Ir\n0.660955 0.339045 0.651997 Ir\n0.200263 0.278893 0.401553 O\n0.721107 0.799737 0.098447 O\n0.799737 0.721107 0.598447 O\n0.278893 0.200263 0.901553 O\n0.201815 0.798185 0.042886 O\n0.201815 0.798185 0.457114 O\n0.798185 0.201815 0.957114 O\n0.798185 0.201815 0.542886 O\n0.721107 0.799737 0.401553 O\n0.200263 0.278893 0.098447 O\n0.278893 0.200263 0.598447 O\n0.799737 0.721107 0.901553 O\n0.512843 0.487157 0.750000 O\n0.487157 0.512843 0.250000 O\n0.518645 0.024358 0.750000 O\n0.975642 0.481355 0.750000 O\n0.481355 0.975642 0.250000 O\n0.024358 0.518645 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ir-O-Sr",
"density": 8.323097714094008,
"density_atomic": 0.0764452170035886,
"volume": 392.4378944282635,
"volume_molar": 7.877720799350075,
"formula_full": "Sr6 Ir6 O18",
"formula_reduced": "SrIrO3",
"formula_anonymous": "ABC3",
"energy": -212.6858718,
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"updated_at": "2021-11-28T01:37:38.287000Z",
"spacegroup": 63
},
{
"id": "mp-1182037",
"created_at": "2022-09-04T14:46:34.105839Z",
"structure_string": "Ca6 B8 H24 O6\n1.0\n4.049102 -4.518095 0.000000\n4.049102 4.518095 0.000000\n0.000000 0.000000 11.869688\nCa B H O\n6 8 24 6\ndirect\n0.922784 0.922784 0.539438 Ca\n0.077216 0.077216 0.039438 Ca\n0.991353 0.451909 0.769066 Ca\n0.451909 0.991353 0.769066 Ca\n0.008647 0.548091 0.269066 Ca\n0.548091 0.008647 0.269066 Ca\n0.001343 0.001343 0.264315 B\n0.998657 0.998657 0.764315 B\n0.494620 0.494620 0.279964 B\n0.505380 0.505380 0.779964 B\n0.555341 0.006373 0.016130 B\n0.006373 0.555341 0.016130 B\n0.444659 0.993627 0.516130 B\n0.993627 0.444659 0.516130 B\n0.401232 0.617453 0.341165 H\n0.617453 0.401232 0.341165 H\n0.598768 0.382547 0.841165 H\n0.382547 0.598768 0.841165 H\n0.357407 0.357407 0.235569 H\n0.642593 0.642593 0.735569 H\n0.597320 0.597320 0.204338 H\n0.402680 0.402680 0.704338 H\n0.642926 0.889975 0.083086 H\n0.889975 0.642926 0.083086 H\n0.357074 0.110025 0.583086 H\n0.110025 0.357074 0.583086 H\n0.691294 0.071739 0.943778 H\n0.071739 0.691294 0.943778 H\n0.308706 0.928261 0.443778 H\n0.928261 0.308706 0.443778 H\n0.402869 0.886371 0.973622 H\n0.886371 0.402869 0.973622 H\n0.597131 0.113629 0.473622 H\n0.113629 0.597131 0.473622 H\n0.491643 0.169918 0.061525 H\n0.169918 0.491643 0.061525 H\n0.508357 0.830082 0.561525 H\n0.830082 0.508357 0.561525 H\n0.879407 0.879407 0.346922 O\n0.120593 0.120593 0.846922 O\n0.182615 0.917633 0.215954 O\n0.917633 0.182615 0.215954 O\n0.817385 0.082367 0.715954 O\n0.082367 0.817385 0.715954 O\n",
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"volume": 434.29354526842025,
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"formula_full": "Ca6 B8 H24 O6",
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{
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"structure_string": "La6 Ga2 Fe2 S14\n1.0\n5.985044 0.000000 0.000000\n0.000000 10.201267 0.000000\n0.000000 5.066417 8.930579\nLa Ga Fe S\n6 2 2 14\ndirect\n0.219313 0.233873 0.624585 La\n0.219714 0.627824 0.140965 La\n0.220180 0.138936 0.232408 La\n0.719313 0.766127 0.375415 La\n0.719714 0.372176 0.859035 La\n0.720180 0.861064 0.767592 La\n0.137723 0.667013 0.666919 Ga\n0.637723 0.332987 0.333081 Ga\n0.499439 0.000019 0.000087 Fe\n0.999439 0.999981 0.999913 Fe\n0.257721 0.229579 0.911292 S\n0.257171 0.913684 0.857558 S\n0.257663 0.855993 0.232676 S\n0.757721 0.770421 0.088708 S\n0.757171 0.086316 0.142442 S\n0.757663 0.144007 0.767324 S\n0.490067 0.096846 0.482128 S\n0.489999 0.483540 0.419585 S\n0.490796 0.419247 0.097840 S\n0.990067 0.903154 0.517872 S\n0.989999 0.516460 0.580415 S\n0.990796 0.580753 0.902160 S\n0.512845 0.666322 0.667077 S\n0.012845 0.333678 0.332923 S\n",
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"volume": 545.2567852906212,
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"formula_full": "La6 Ga2 Fe2 S14",
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{
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"created_at": "2022-09-04T14:46:33.831516Z",
"structure_string": "Nd4 P8 H8 W8 O24\n1.0\n6.676940 0.000000 0.000000\n0.000000 7.217435 0.000000\n0.000000 0.000000 19.197516\nNd P H W O\n4 8 8 8 24\ndirect\n0.137192 0.069483 0.242811 Nd\n0.362808 0.930517 0.742811 Nd\n0.862808 0.569483 0.257189 Nd\n0.637192 0.430517 0.757189 Nd\n0.071412 0.339342 0.407207 P\n0.428588 0.660658 0.907207 P\n0.928588 0.839342 0.092793 P\n0.571412 0.160658 0.592793 P\n0.325849 0.577830 0.237350 P\n0.174151 0.422170 0.737350 P\n0.674151 0.077830 0.262650 P\n0.825849 0.922170 0.762650 P\n0.271029 0.401601 0.400243 H\n0.228971 0.598399 0.900243 H\n0.728971 0.901601 0.099757 H\n0.771029 0.098399 0.599757 H\n0.628220 0.108903 0.334006 H\n0.871780 0.891097 0.834006 H\n0.371780 0.608903 0.165994 H\n0.128220 0.391097 0.665994 H\n0.990577 0.406060 0.053249 W\n0.509423 0.593940 0.553249 W\n0.009423 0.906060 0.446751 W\n0.490577 0.093940 0.946751 W\n0.495188 0.429290 0.047795 W\n0.004812 0.570710 0.547795 W\n0.504812 0.929290 0.452205 W\n0.995188 0.070710 0.952205 W\n0.064728 0.142162 0.372027 O\n0.435272 0.857838 0.872027 O\n0.935272 0.642162 0.127973 O\n0.564728 0.357838 0.627973 O\n0.026150 0.323723 0.485503 O\n0.473850 0.676277 0.985503 O\n0.973850 0.823723 0.014497 O\n0.526150 0.176277 0.514497 O\n0.190460 0.739536 0.262461 O\n0.309540 0.260464 0.762461 O\n0.809540 0.239536 0.237539 O\n0.690460 0.760464 0.737539 O\n0.434835 0.024016 0.631310 O\n0.065165 0.975984 0.131310 O\n0.565165 0.524016 0.868690 O\n0.934835 0.475984 0.368690 O\n0.479765 0.057286 0.222571 O\n0.020235 0.942714 0.722571 O\n0.520235 0.557286 0.277429 O\n0.979765 0.442714 0.777429 O\n0.190589 0.402524 0.238883 O\n0.309411 0.597476 0.738883 O\n0.809411 0.902524 0.261117 O\n0.690589 0.097476 0.761117 O\n",
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"formula_full": "Nd4 P8 H8 W8 O24",
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{
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{
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}