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{
"id": "mp-760982",
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"structure_string": "Li6 Mn6 Cr2 O16\n1.0\n2.841838 -4.927268 0.000000\n2.841838 4.927268 0.000000\n0.000000 0.000000 9.414224\nLi Mn Cr O\n6 6 2 16\ndirect\n0.350956 0.174180 0.445704 Li\n0.825820 0.649044 0.445704 Li\n0.834868 0.165132 0.447574 Li\n0.165132 0.834868 0.947574 Li\n0.174180 0.350956 0.945704 Li\n0.649044 0.825820 0.945704 Li\n0.338946 0.166637 0.714044 Mn\n0.833363 0.661054 0.714044 Mn\n0.832799 0.167201 0.714051 Mn\n0.167201 0.832799 0.214051 Mn\n0.166637 0.338946 0.214044 Mn\n0.661054 0.833363 0.214044 Mn\n0.664559 0.335441 0.989097 Cr\n0.335441 0.664559 0.489097 Cr\n0.317574 0.161689 0.094015 O\n0.515908 0.484092 0.840007 O\n0.668497 0.331503 0.601372 O\n0.000972 0.999028 0.823712 O\n0.999028 0.000972 0.323712 O\n0.838311 0.682426 0.094015 O\n0.516628 0.031620 0.841622 O\n0.968380 0.483372 0.841622 O\n0.836766 0.163234 0.095603 O\n0.163234 0.836766 0.595603 O\n0.031620 0.516628 0.341622 O\n0.331503 0.668497 0.101372 O\n0.483372 0.968380 0.341622 O\n0.161689 0.317574 0.594015 O\n0.484092 0.515908 0.340007 O\n0.682426 0.838311 0.594015 O\n",
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],
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"volume": 263.645294892512,
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"updated_at": "2021-11-28T01:34:44.541000Z",
"spacegroup": 36
},
{
"id": "mp-573855",
"created_at": "2022-09-04T14:39:06.557416Z",
"structure_string": "La14 Ni6\n1.0\n5.054702 -8.755001 0.000000\n5.054702 8.755001 0.000000\n0.000000 0.000000 6.468251\nLa Ni\n14 6\ndirect\n0.461800 0.538200 0.319996 La\n0.333333 0.666667 0.780585 La\n0.873504 0.126496 0.492119 La\n0.747008 0.873504 0.992119 La\n0.873504 0.747008 0.492119 La\n0.076399 0.538200 0.319996 La\n0.126496 0.873504 0.992119 La\n0.538200 0.076399 0.819996 La\n0.923601 0.461800 0.819996 La\n0.666667 0.333333 0.280585 La\n0.461800 0.923601 0.319996 La\n0.252992 0.126496 0.492119 La\n0.538200 0.461800 0.819996 La\n0.126496 0.252992 0.992119 La\n0.374430 0.187215 0.051357 Ni\n0.187215 0.812785 0.551357 Ni\n0.812785 0.625570 0.051357 Ni\n0.187215 0.374430 0.551357 Ni\n0.812785 0.187215 0.051357 Ni\n0.625570 0.812785 0.551357 Ni\n",
"nsites": 20,
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"elements": [
"La",
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"chemical_system": "La-Ni",
"density": 6.662092409389634,
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"volume": 572.4909383613596,
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"formula_full": "La14 Ni6",
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"updated_at": "2021-11-28T01:34:31.962000Z",
"spacegroup": 186
},
{
"id": "mp-1014231",
"created_at": "2022-09-04T14:39:07.701891Z",
"structure_string": "Hf2 Zn1\n1.0\n-1.627430 1.627430 5.631676\n1.627430 -1.627430 5.631676\n1.627430 1.627430 -5.631676\nHf Zn\n2 1\ndirect\n0.659030 0.659030 0.000000 Hf\n0.340970 0.340970 0.000000 Hf\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 3,
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"density": 11.755995457951897,
"density_atomic": 0.05028274371219847,
"volume": 59.66261541277445,
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"formula_full": "Hf2 Zn1",
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"energy_uncorrected": -21.70724355,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:23.363000Z",
"spacegroup": 139
},
{
"id": "mp-1105660",
"created_at": "2022-09-04T14:39:06.950515Z",
"structure_string": "U4 Ru4 S12\n1.0\n5.918495 0.000000 0.000000\n0.000000 6.931178 0.000000\n0.000000 0.000000 8.708518\nU Ru S\n4 4 12\ndirect\n0.429118 0.876460 0.250000 U\n0.070882 0.376460 0.250000 U\n0.570882 0.123540 0.750000 U\n0.929118 0.623540 0.750000 U\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.661289 0.550698 0.250000 S\n0.838711 0.050698 0.250000 S\n0.338711 0.449302 0.750000 S\n0.161289 0.949302 0.750000 S\n0.650365 0.818398 0.557809 S\n0.849635 0.318398 0.942191 S\n0.349635 0.181602 0.057809 S\n0.150365 0.681602 0.442191 S\n0.349635 0.181602 0.442191 S\n0.150365 0.681602 0.057809 S\n0.650365 0.818398 0.942191 S\n0.849635 0.318398 0.557809 S\n",
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],
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"volume": 357.24206494128447,
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"formula_full": "U4 Ru4 S12",
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"updated_at": "2021-11-28T01:34:39.375000Z",
"spacegroup": 62
},
{
"id": "mp-1041318",
"created_at": "2022-09-04T14:39:06.953510Z",
"structure_string": "Be12 Si12 Sn8 O48\n1.0\n8.091554 0.000000 0.000000\n0.000000 8.295279 0.000000\n0.000000 8.069347 14.166554\nBe Si Sn O\n12 12 8 48\ndirect\n0.849800 0.813619 0.759702 Be\n0.659840 0.163895 0.406604 Be\n0.159840 0.836105 0.093396 Be\n0.340160 0.836105 0.593396 Be\n0.840160 0.163895 0.906604 Be\n0.154505 0.471692 0.409807 Be\n0.654505 0.528308 0.090193 Be\n0.845495 0.528308 0.590193 Be\n0.345495 0.471692 0.909807 Be\n0.650200 0.813619 0.259702 Be\n0.150200 0.186381 0.240298 Be\n0.349800 0.186381 0.740298 Be\n0.227998 0.810672 0.759257 Si\n0.727998 0.189328 0.740743 Si\n0.772002 0.189328 0.240743 Si\n0.272002 0.810672 0.259257 Si\n0.737585 0.476825 0.919949 Si\n0.237585 0.523175 0.580051 Si\n0.262415 0.523175 0.080051 Si\n0.762415 0.476825 0.419949 Si\n0.206398 0.170954 0.897309 Si\n0.706398 0.829046 0.602691 Si\n0.793602 0.829046 0.102691 Si\n0.293602 0.170954 0.397309 Si\n0.492266 0.162136 0.094171 Sn\n0.007734 0.162136 0.594171 Sn\n0.507734 0.837864 0.905829 Sn\n0.992266 0.837864 0.405829 Sn\n0.553697 0.826337 0.421530 Sn\n0.053697 0.173663 0.078470 Sn\n0.446303 0.173663 0.578470 Sn\n0.946303 0.826337 0.921530 Sn\n0.138292 0.717526 0.032787 O\n0.043158 0.796240 0.809529 O\n0.543158 0.203760 0.690471 O\n0.956842 0.203760 0.190471 O\n0.456842 0.796240 0.309529 O\n0.544456 0.400724 0.947904 O\n0.044456 0.599276 0.552096 O\n0.455544 0.599276 0.052096 O\n0.955544 0.400724 0.447904 O\n0.022197 0.105666 0.877543 O\n0.522197 0.894334 0.622457 O\n0.977803 0.894334 0.122457 O\n0.161577 0.083054 0.354080 O\n0.661577 0.916946 0.145920 O\n0.838423 0.916946 0.645920 O\n0.338423 0.083054 0.854080 O\n0.638292 0.282474 0.467213 O\n0.477803 0.105666 0.377543 O\n0.361708 0.717526 0.532787 O\n0.861708 0.282474 0.967213 O\n0.713110 0.942111 0.483429 O\n0.652296 0.306003 0.147896 O\n0.847704 0.306003 0.647896 O\n0.347704 0.693997 0.852104 O\n0.720561 0.246029 0.820965 O\n0.220561 0.753971 0.679035 O\n0.279439 0.753971 0.179035 O\n0.779439 0.246029 0.320965 O\n0.760645 0.624828 0.811832 O\n0.260645 0.375172 0.688168 O\n0.239355 0.375172 0.188168 O\n0.739355 0.624828 0.311832 O\n0.234142 0.381455 0.867563 O\n0.734142 0.618545 0.632437 O\n0.765858 0.618545 0.132437 O\n0.265858 0.381455 0.367563 O\n0.790347 0.966082 0.794126 O\n0.290347 0.033918 0.705874 O\n0.209653 0.033918 0.205874 O\n0.709653 0.966082 0.294126 O\n0.788207 0.588561 0.980530 O\n0.288207 0.411439 0.519470 O\n0.211793 0.411439 0.019470 O\n0.711793 0.588561 0.480530 O\n0.786890 0.942111 0.983429 O\n0.286890 0.057889 0.516571 O\n0.213110 0.057889 0.016571 O\n0.152296 0.693997 0.352104 O\n",
"nsites": 80,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Be-O-Si-Sn",
"density": 3.776965329146213,
"density_atomic": 0.08413231347093131,
"volume": 950.8831589142135,
"volume_molar": 7.157940286618554,
"formula_full": "Be12 Si12 Sn8 O48",
"formula_reduced": "Be3Si3(SnO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -597.2110136,
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"spacegroup": 14
},
{
"id": "mp-541285",
"created_at": "2022-09-04T14:39:06.963241Z",
"structure_string": "Th4 Te8 O24\n1.0\n11.429850 0.000000 0.000000\n0.000000 7.272453 0.000000\n0.000000 4.981206 7.303176\nTh Te O\n4 8 24\ndirect\n0.091397 0.253505 0.003649 Th\n0.591397 0.746495 0.496351 Th\n0.908603 0.746495 0.996351 Th\n0.408603 0.253505 0.503649 Th\n0.278593 0.808970 0.424810 Te\n0.778593 0.191030 0.075190 Te\n0.721407 0.191030 0.575190 Te\n0.221407 0.808970 0.924810 Te\n0.921569 0.725668 0.549372 Te\n0.421569 0.274332 0.950628 Te\n0.078431 0.274332 0.450628 Te\n0.578431 0.725668 0.049372 Te\n0.249772 0.965510 0.170358 O\n0.749772 0.034490 0.329642 O\n0.750228 0.034490 0.829642 O\n0.250228 0.965510 0.670358 O\n0.402477 0.998530 0.408797 O\n0.902477 0.001470 0.091203 O\n0.597523 0.001470 0.591203 O\n0.097523 0.998530 0.908797 O\n0.402179 0.613448 0.453404 O\n0.902179 0.386552 0.046596 O\n0.597821 0.386552 0.546596 O\n0.097821 0.613448 0.953404 O\n0.016730 0.472132 0.709722 O\n0.516730 0.527868 0.790278 O\n0.983270 0.527868 0.290278 O\n0.483270 0.472132 0.209722 O\n0.901754 0.853709 0.687198 O\n0.401754 0.146291 0.812802 O\n0.098246 0.146291 0.312802 O\n0.598246 0.853709 0.187198 O\n0.776194 0.573651 0.613784 O\n0.276194 0.426349 0.886216 O\n0.223806 0.426349 0.386216 O\n0.723806 0.573651 0.113784 O\n",
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"elements": [
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],
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"density": 6.381445195462871,
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"volume": 607.0622413279893,
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"formula_full": "Th4 Te8 O24",
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"energy": -262.32545383,
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{
"id": "mp-1234431",
"created_at": "2022-09-04T14:39:06.235748Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.680400 -0.041729 -0.033151\n4.336658 7.520449 -0.034594\n4.334622 2.490152 7.094147\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.374803 0.375315 0.377177 Mg\n0.133779 0.133816 0.133369 Fe\n0.254004 0.254204 0.253239 Fe\n0.652226 0.651989 0.651974 Fe\n0.004924 0.005754 0.005808 Ni\n0.509321 0.508999 0.509039 Ni\n0.858346 0.858577 0.859221 Sb\n0.050274 0.747562 0.461558 P\n0.461753 0.050698 0.747821 P\n0.747062 0.462361 0.051727 P\n0.258373 0.555025 0.947904 P\n0.555025 0.948601 0.258242 P\n0.948487 0.257734 0.554788 P\n0.117773 0.305094 0.511866 O\n0.305990 0.511737 0.117221 O\n0.048494 0.900515 0.266776 O\n0.511659 0.117842 0.305950 O\n0.993550 0.845625 0.604662 O\n0.249072 0.605828 0.456818 O\n0.266951 0.048062 0.900400 O\n0.455779 0.249757 0.606477 O\n0.200270 0.393055 0.992649 O\n0.604824 0.455808 0.250623 O\n0.089036 0.752899 0.935725 O\n0.392977 0.993787 0.199859 O\n0.603765 0.995920 0.846285 O\n0.900094 0.267788 0.048513 O\n0.411557 0.583988 0.753185 O\n0.844229 0.604515 -0.000583 O\n0.584230 0.753618 0.410863 O\n0.752840 0.937016 0.088710 O\n0.753620 0.410799 0.583896 O\n0.993841 0.199692 0.392453 O\n0.532575 0.906647 0.656578 O\n0.936357 0.088451 0.752516 O\n0.657283 0.533979 0.906258 O\n0.906733 0.656634 0.530124 O\n",
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{
"id": "mp-562364",
"created_at": "2022-09-04T14:39:06.987079Z",
"structure_string": "Cr4 Ag4 O14\n1.0\n6.631964 0.000000 0.000000\n-0.605417 6.971336 0.000000\n-2.632376 -0.484338 6.680800\nCr Ag O\n4 4 14\ndirect\n0.760391 0.663207 0.984481 Cr\n0.239609 0.336793 0.015519 Cr\n0.200075 0.844618 0.312252 Cr\n0.799925 0.155382 0.687748 Cr\n0.752621 0.153413 0.183925 Ag\n0.731842 0.633757 0.454954 Ag\n0.247379 0.846587 0.816075 Ag\n0.268158 0.366243 0.545046 Ag\n0.844413 0.295592 0.521705 O\n0.631935 0.851638 0.000362 O\n0.265964 0.493278 0.856493 O\n0.042825 0.746470 0.061818 O\n0.546447 0.137483 0.667494 O\n0.886863 0.944580 0.666431 O\n0.675338 0.570247 0.753671 O\n0.368065 0.148362 0.999638 O\n0.734036 0.506722 0.143507 O\n0.113137 0.055420 0.333569 O\n0.453553 0.862517 0.332506 O\n0.957175 0.253530 0.938182 O\n0.155587 0.704408 0.478295 O\n0.324662 0.429753 0.246329 O\n",
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{
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