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{
"id": "mp-19043",
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"structure_string": "Li2 V2 Si4 O12\n1.0\n4.421377 4.933371 0.000000\n-4.421377 4.933371 0.000000\n0.000000 1.935443 5.004883\nLi V Si O\n2 2 4 12\ndirect\n0.743628 0.256372 0.750000 Li\n0.256372 0.743628 0.250000 Li\n0.097859 0.902141 0.750000 V\n0.902141 0.097859 0.250000 V\n0.208405 0.387139 0.730819 Si\n0.791595 0.612861 0.269181 Si\n0.387139 0.208405 0.230819 Si\n0.612861 0.791595 0.769181 Si\n0.202693 0.032009 0.350887 O\n0.641155 0.649685 0.066067 O\n0.350315 0.358845 0.433933 O\n0.358845 0.350315 0.933933 O\n0.649685 0.641155 0.566067 O\n0.884862 0.374273 0.333130 O\n0.797307 0.967991 0.649113 O\n0.032009 0.202693 0.850887 O\n0.625727 0.115138 0.166870 O\n0.115138 0.625727 0.666870 O\n0.374273 0.884862 0.833130 O\n0.967991 0.797307 0.149113 O\n",
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{
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"structure_string": "Si8\n1.0\n2.577344 -4.375222 0.000000\n2.577344 4.375222 0.000000\n0.000000 0.000000 5.183067\nSi\n8\ndirect\n0.344380 0.344380 0.825870 Si\n0.655620 0.655620 0.174130 Si\n0.155620 0.155620 0.325870 Si\n0.844380 0.844380 0.674130 Si\n0.705715 0.294285 0.500000 Si\n0.205715 0.794285 0.000000 Si\n0.294285 0.705715 0.500000 Si\n0.794285 0.205715 0.000000 Si\n",
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"updated_at": "2021-11-28T01:35:06.062000Z",
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},
{
"id": "mp-1379905",
"created_at": "2022-09-04T14:40:25.206941Z",
"structure_string": "Ba4 V4 Zn2 Cu2 F28\n1.0\n2.645633 7.121583 0.000000\n-2.645633 7.121583 0.000000\n0.000000 0.433294 14.811641\nBa V Zn Cu F\n4 4 2 2 28\ndirect\n0.101825 0.266706 0.876494 Ba\n0.266706 0.101825 0.376494 Ba\n0.898175 0.733294 0.123506 Ba\n0.733294 0.898175 0.623506 Ba\n0.100346 0.139380 0.626352 V\n0.899654 0.860620 0.373648 V\n0.139380 0.100346 0.126352 V\n0.860620 0.899654 0.873648 V\n0.440959 0.559041 0.750000 Zn\n0.559041 0.440959 0.250000 Zn\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.886456 0.106407 0.163658 F\n0.870819 0.413504 0.045346 F\n0.129181 0.586496 0.954654 F\n0.637516 0.867888 0.903698 F\n0.607242 0.488228 0.877482 F\n0.511772 0.392758 0.622518 F\n0.413504 0.870819 0.545346 F\n0.893593 0.113544 0.336342 F\n0.358981 0.981528 0.723951 F\n0.362484 0.132112 0.096302 F\n0.800314 0.421550 0.712575 F\n0.132112 0.362484 0.596302 F\n0.421550 0.800314 0.212575 F\n0.199686 0.578450 0.287425 F\n0.488228 0.607242 0.377482 F\n0.641019 0.018472 0.276049 F\n0.121325 0.723758 0.486492 F\n0.113544 0.893593 0.836342 F\n0.878675 0.276242 0.513508 F\n0.723758 0.121325 0.986492 F\n0.586496 0.129181 0.454654 F\n0.578450 0.199686 0.787425 F\n0.981528 0.358981 0.223951 F\n0.276242 0.878675 0.013508 F\n0.392758 0.511772 0.122518 F\n0.106407 0.886456 0.663658 F\n0.018472 0.641019 0.776049 F\n0.867888 0.637516 0.403698 F\n",
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],
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"volume": 558.1350702860755,
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"formula_full": "Ba4 V4 Zn2 Cu2 F28",
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"updated_at": "2021-11-28T01:34:55.986000Z",
"spacegroup": 15
},
{
"id": "mp-20507",
"created_at": "2022-09-04T14:40:25.223497Z",
"structure_string": "Pb4 S4 O12\n1.0\n5.570302 0.000000 0.000000\n0.000000 6.907102 0.000000\n0.000000 0.000000 8.054018\nPb S O\n4 4 12\ndirect\n0.250000 0.358363 0.683508 Pb\n0.750000 0.641637 0.316492 Pb\n0.750000 0.858363 0.816492 Pb\n0.250000 0.141637 0.183508 Pb\n0.750000 0.351179 0.965108 S\n0.250000 0.648821 0.034892 S\n0.250000 0.851179 0.534892 S\n0.750000 0.148821 0.465108 S\n0.030345 0.784173 0.062278 O\n0.530345 0.215827 0.937722 O\n0.969655 0.284173 0.437722 O\n0.469655 0.715827 0.562278 O\n0.969655 0.215827 0.937722 O\n0.469655 0.784173 0.062278 O\n0.030345 0.715827 0.562278 O\n0.530345 0.284173 0.437722 O\n0.750000 0.016004 0.312227 O\n0.250000 0.983996 0.687773 O\n0.250000 0.516004 0.187773 O\n0.750000 0.483996 0.812227 O\n",
"nsites": 20,
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"elements": [
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"S",
"O"
],
"chemical_system": "O-Pb-S",
"density": 6.15746392260508,
"density_atomic": 0.06454205495058885,
"volume": 309.8754760026049,
"volume_molar": 9.330568672798444,
"formula_full": "Pb4 S4 O12",
"formula_reduced": "PbSO3",
"formula_anonymous": "ABC3",
"energy": -125.11490845,
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"updated_at": "2021-11-28T01:34:46.101000Z",
"spacegroup": 62
},
{
"id": "mp-1147555",
"created_at": "2022-09-04T14:40:36.388393Z",
"structure_string": "Sr2 Cu1 Pt1 O2\n1.0\n3.924643 0.000000 0.000000\n0.000000 3.924643 0.000000\n0.000000 0.000000 7.002900\nSr Cu Pt O\n2 1 1 2\ndirect\n0.500000 0.500000 0.741122 Sr\n0.500000 0.500000 0.258878 Sr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cu-O-Pt-Sr",
"density": 7.1719042537267805,
"density_atomic": 0.05562538244429896,
"volume": 107.86442692790762,
"volume_molar": 10.8262460326099,
"formula_full": "Sr2 Cu1 Pt1 O2",
"formula_reduced": "Sr2CuPtO2",
"formula_anonymous": "ABC2D2",
"energy": -33.14832406,
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"updated_at": "2021-11-28T01:35:06.652000Z",
"spacegroup": 123
},
{
"id": "mp-1202992",
"created_at": "2022-09-04T14:40:25.091489Z",
"structure_string": "Na1 H12 Au1 C4 S4 O12\n1.0\n5.631676 0.000000 0.000000\n2.165078 8.862596 0.000000\n2.693789 2.669233 9.442346\nNa H Au C S O\n1 12 1 4 4 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.345836 0.176242 0.883176 H\n0.654164 0.823758 0.116824 H\n0.258644 0.065372 0.790882 H\n0.741356 0.934628 0.209118 H\n0.555119 0.002410 0.847226 H\n0.444881 0.997590 0.152774 H\n0.706053 0.488417 0.143081 H\n0.293947 0.511583 0.856919 H\n0.663436 0.307750 0.125244 H\n0.336564 0.692250 0.874756 H\n0.573329 0.343311 0.297845 H\n0.426671 0.656689 0.702155 H\n0.000000 0.000000 0.500000 Au\n0.414946 0.102768 0.809593 C\n0.585054 0.897232 0.190407 C\n0.704463 0.363422 0.195436 C\n0.295537 0.636578 0.804564 C\n0.010210 0.280680 0.223398 S\n0.989790 0.719320 0.776602 S\n0.554978 0.221738 0.645695 S\n0.445022 0.778262 0.354305 S\n0.000629 0.101283 0.290454 O\n0.999371 0.898717 0.709546 O\n0.642154 0.112006 0.545536 O\n0.357846 0.887994 0.454464 O\n0.764203 0.274272 0.664893 O\n0.235797 0.725728 0.335107 O\n0.180060 0.292544 0.086667 O\n0.819940 0.707456 0.913333 O\n0.062893 0.347573 0.322197 O\n0.937107 0.652427 0.677803 O\n0.358632 0.340420 0.588249 O\n0.641368 0.659580 0.411751 O\n",
"nsites": 34,
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"elements": [
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],
"chemical_system": "Au-C-H-Na-O-S",
"density": 2.1153053900980447,
"density_atomic": 0.07214402906962658,
"volume": 471.2794729995801,
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"formula_full": "Na1 H12 Au1 C4 S4 O12",
"formula_reduced": "NaH12AuC4(SO3)4",
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"spacegroup": 2
},
{
"id": "mp-850779",
"created_at": "2022-09-04T14:40:25.095474Z",
"structure_string": "Ho2 Ta14 O38\n1.0\n3.131805 -5.424445 0.000000\n3.131805 5.424445 0.000000\n0.000000 0.000000 20.093004\nHo Ta O\n2 14 38\ndirect\n0.666667 0.333333 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.693712 0.027080 0.155377 Ta\n0.693712 0.027080 0.344623 Ta\n0.972920 0.306288 0.655377 Ta\n0.972920 0.306288 0.844623 Ta\n0.693712 0.666631 0.844623 Ta\n0.693712 0.666631 0.655377 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.972920 0.666631 0.155377 Ta\n0.972920 0.666631 0.344623 Ta\n0.333369 0.306288 0.155377 Ta\n0.333369 0.306288 0.344623 Ta\n0.333369 0.027080 0.844623 Ta\n0.333369 0.027080 0.655377 Ta\n0.333042 0.419199 0.653225 O\n0.333042 0.419199 0.846775 O\n0.375964 0.293121 0.250000 O\n0.580801 0.666958 0.346775 O\n0.580801 0.666958 0.153225 O\n0.375964 0.082843 0.750000 O\n0.333042 0.913843 0.153225 O\n0.333042 0.913843 0.346775 O\n0.706879 0.624036 0.750000 O\n0.666667 0.333333 0.130718 O\n0.666667 0.333333 0.869282 O\n0.666667 0.333333 0.630718 O\n0.666667 0.333333 0.369282 O\n0.917157 0.624036 0.250000 O\n0.580801 0.913843 0.653225 O\n0.580801 0.913843 0.846775 O\n0.706879 0.082843 0.250000 O\n0.760928 0.050769 0.055430 O\n0.760928 0.050769 0.444570 O\n0.086157 0.666958 0.846775 O\n0.086157 0.666958 0.653225 O\n0.917157 0.293121 0.750000 O\n0.949231 0.239072 0.944570 O\n0.949231 0.239072 0.555430 O\n0.086157 0.419199 0.153225 O\n0.086157 0.419199 0.346775 O\n0.760928 0.710159 0.555430 O\n0.760928 0.710159 0.944570 O\n0.000000 0.000000 0.333659 O\n0.000000 0.000000 0.833659 O\n0.000000 0.000000 0.666341 O\n0.000000 0.000000 0.166341 O\n0.949231 0.710159 0.055430 O\n0.949231 0.710159 0.444570 O\n0.289841 0.239072 0.055430 O\n0.289841 0.239072 0.444570 O\n0.289841 0.050769 0.555430 O\n0.289841 0.050769 0.944570 O\n",
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"volume": 682.6921193744517,
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"formula_full": "Ho2 Ta14 O38",
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"spacegroup": 188
},
{
"id": "mp-1173348",
"created_at": "2022-09-04T14:40:25.105225Z",
"structure_string": "Sb26 O53\n1.0\n4.494112 -0.113674 -2.148969\n-0.537382 5.364855 -1.332327\n1.458228 1.569258 44.527349\nSb O\n26 53\ndirect\n0.254784 0.707955 0.869283 Sb\n0.592781 0.415275 0.938543 Sb\n0.233944 0.738144 0.722096 Sb\n0.529702 0.471866 0.795730 Sb\n0.834374 0.195154 0.869224 Sb\n0.072223 0.920653 0.946693 Sb\n0.219503 0.750004 0.573237 Sb\n0.512280 0.489857 0.646554 Sb\n0.808521 0.231692 0.720001 Sb\n0.029592 0.972513 0.795154 Sb\n0.207653 0.754129 0.423988 Sb\n0.499569 0.497358 0.497293 Sb\n0.792285 0.241079 0.570584 Sb\n0.012673 0.989966 0.646547 Sb\n0.189281 0.751724 0.275332 Sb\n0.486941 0.499724 0.348169 Sb\n0.779905 0.244961 0.421298 Sb\n0.000047 0.997337 0.497297 Sb\n0.453385 0.513271 0.199007 Sb\n0.757501 0.252243 0.272011 Sb\n0.986696 0.999744 0.348037 Sb\n0.599205 0.630860 0.084862 Sb\n0.741835 0.249260 0.139854 Sb\n0.983975 0.993351 0.200457 Sb\n0.806495 0.458522 0.014342 Sb\n0.951125 0.027501 0.060271 Sb\n0.097489 0.934991 0.899949 O\n0.416050 0.324332 0.967357 O\n0.218536 0.430937 0.899554 O\n0.022160 0.943134 0.748547 O\n0.294259 0.289693 0.813068 O\n0.205773 0.446012 0.749017 O\n0.730232 0.107862 0.924347 O\n0.390419 0.791355 0.812985 O\n0.904518 0.593945 0.980919 O\n0.744569 0.625130 0.917321 O\n0.011382 0.957811 0.599958 O\n0.968693 0.135942 0.998677 O\n0.291052 0.300787 0.664833 O\n0.186324 0.460013 0.600084 O\n0.669982 0.155150 0.777965 O\n0.364773 0.801264 0.664737 O\n0.848026 0.499462 0.842948 O\n0.763179 0.656229 0.778228 O\n0.999690 0.963023 0.450712 O\n0.046216 0.003616 0.842383 O\n0.279705 0.307278 0.515567 O\n0.173799 0.464962 0.450802 O\n0.660287 0.178081 0.628671 O\n0.350982 0.808319 0.515459 O\n0.840266 0.519282 0.693099 O\n0.734930 0.679426 0.628554 O\n0.982573 0.963349 0.301486 O\n0.014489 0.020969 0.693240 O\n0.267913 0.308802 0.366354 O\n0.159304 0.467183 0.301697 O\n0.649294 0.186520 0.479404 O\n0.337147 0.810019 0.366271 O\n0.826347 0.529589 0.543957 O\n0.721091 0.687656 0.479300 O\n0.975295 0.972977 0.155686 O\n0.001090 0.031674 0.544089 O\n0.268659 0.307142 0.219296 O\n0.110521 0.459779 0.154455 O\n0.636546 0.189519 0.330343 O\n0.335598 0.819085 0.220372 O\n0.814762 0.533279 0.394708 O\n0.705778 0.690366 0.329916 O\n0.150464 0.050108 0.028679 O\n0.988108 0.034816 0.394789 O\n0.172555 0.614621 0.054804 O\n0.628809 0.213717 0.178400 O\n0.796464 0.528552 0.245059 O\n0.708214 0.690872 0.184711 O\n0.967255 0.043381 0.245742 O\n0.674020 0.273449 0.039288 O\n0.484958 0.474709 0.116394 O\n0.631148 0.752994 0.027751 O\n0.535428 0.000386 0.097865 O\n",
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