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{
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"results": [
{
"id": "mp-886023",
"created_at": "2022-09-04T14:47:23.031859Z",
"structure_string": "Li5 Fe3 Sb2 O10\n1.0\n5.356240 0.000000 0.000000\n-0.996376 5.271683 0.000000\n-1.797215 -2.943654 7.483243\nLi Fe Sb O\n5 3 2 10\ndirect\n0.293100 0.628284 0.601663 Li\n0.094231 0.206411 0.204558 Li\n0.000000 0.000000 0.500000 Li\n0.905769 0.793589 0.795442 Li\n0.706900 0.371716 0.398337 Li\n0.500000 0.000000 0.000000 Fe\n0.796250 0.599626 0.102428 Fe\n0.203750 0.400374 0.897572 Fe\n0.409506 0.809677 0.300284 Sb\n0.590494 0.190323 0.699716 Sb\n0.923583 0.897888 0.156768 O\n0.635065 0.277922 0.064386 O\n0.873605 0.685278 0.453704 O\n0.727987 0.457489 0.759033 O\n0.557174 0.099100 0.343712 O\n0.442826 0.900900 0.656288 O\n0.272013 0.542511 0.240967 O\n0.126395 0.314722 0.546296 O\n0.364935 0.722078 0.935614 O\n0.076417 0.102112 0.843232 O\n",
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"elements": [
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"volume": 211.29983779545987,
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"formula_full": "Li5 Fe3 Sb2 O10",
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"updated_at": "2021-11-28T01:38:02.837000Z",
"spacegroup": 2
},
{
"id": "mp-991566",
"created_at": "2022-09-04T14:47:19.923167Z",
"structure_string": "Y7 Fe1 I12\n1.0\n-9.027171 0.000000 0.000000\n0.000000 -12.766347 0.000000\n0.000000 6.383174 11.055981\nY Fe I\n7 1 12\ndirect\n0.709637 0.021936 0.930334 Y\n0.978064 0.091602 0.801239 Y\n0.500000 0.500000 0.000000 Y\n0.091602 0.709637 0.731572 Y\n0.290363 0.978064 0.069666 Y\n0.908398 0.290363 0.268428 Y\n0.021936 0.908398 0.198761 Y\n0.000000 0.000000 0.000000 Fe\n0.072703 0.772319 0.450517 I\n0.386581 0.840824 0.305099 I\n0.613419 0.159176 0.694901 I\n0.227681 0.321802 0.394505 I\n0.772319 0.678198 0.605495 I\n0.678198 0.927297 0.154977 I\n0.535725 0.386581 0.227404 I\n0.840824 0.464275 0.077695 I\n0.927297 0.227681 0.549483 I\n0.321802 0.072703 0.845023 I\n0.464275 0.613419 0.772596 I\n0.159176 0.535725 0.922305 I\n",
"nsites": 20,
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"elements": [
"Y",
"Fe",
"I"
],
"chemical_system": "Fe-I-Y",
"density": 2.8685429311634194,
"density_atomic": 0.015696918303535732,
"volume": 1274.1354457769587,
"volume_molar": 38.365115008870966,
"formula_full": "Y7 Fe1 I12",
"formula_reduced": "Y7FeI12",
"formula_anonymous": "AB7C12",
"energy": -78.53766734,
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"updated_at": "2021-11-28T01:37:58.676000Z",
"spacegroup": 2
},
{
"id": "mp-697816",
"created_at": "2022-09-04T14:47:19.914684Z",
"structure_string": "Li8 Fe4 P8 O32\n1.0\n17.553223 0.000000 0.000000\n0.000000 4.928803 0.000000\n0.000000 0.458576 6.674858\nLi Fe P O\n8 4 8 32\ndirect\n0.383500 0.526382 0.727712 Li\n0.883500 0.473618 0.272288 Li\n0.943667 0.978735 0.039437 Li\n0.113184 0.032465 0.273374 Li\n0.197691 0.559376 0.074326 Li\n0.613184 0.967535 0.726626 Li\n0.697691 0.440624 0.925674 Li\n0.443667 0.021265 0.960563 Li\n0.127747 0.055836 0.755611 Fe\n0.627747 0.944164 0.244389 Fe\n0.870829 0.450835 0.730865 Fe\n0.370829 0.549165 0.269135 Fe\n0.035998 0.526894 0.977655 P\n0.285859 0.078570 0.029857 P\n0.214510 0.583516 0.531573 P\n0.714510 0.416484 0.468427 P\n0.464298 0.030516 0.475737 P\n0.535998 0.473106 0.022345 P\n0.964298 0.969484 0.524263 P\n0.785859 0.921430 0.970143 P\n0.060725 0.833205 0.971178 O\n0.303065 0.607101 0.511835 O\n0.443233 0.887603 0.682085 O\n0.190582 0.279314 0.554651 O\n0.943233 0.112397 0.317915 O\n0.803065 0.392899 0.488165 O\n0.303977 0.239098 0.215797 O\n0.434145 0.326669 0.471634 O\n0.678363 0.288068 0.661151 O\n0.839172 0.814934 0.139606 O\n0.178363 0.711932 0.338849 O\n0.934145 0.673331 0.528366 O\n0.691334 0.272559 0.277569 O\n0.568090 0.616684 0.830359 O\n0.446925 0.478506 0.028780 O\n0.067545 0.386478 0.795648 O\n0.946925 0.521494 0.971220 O\n0.339172 0.185066 0.860394 O\n0.199494 0.137608 0.988654 O\n0.560725 0.166795 0.028822 O\n0.430221 0.887353 0.296008 O\n0.052601 0.969453 0.537342 O\n0.699494 0.862392 0.011346 O\n0.567545 0.613522 0.204352 O\n0.191334 0.727441 0.722431 O\n0.800158 0.231314 0.930503 O\n0.930221 0.112647 0.703992 O\n0.068090 0.383316 0.169641 O\n0.803977 0.760902 0.784203 O\n0.300158 0.768686 0.069497 O\n0.552601 0.030547 0.462658 O\n0.690582 0.720686 0.445349 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.986689284061784,
"density_atomic": 0.09004570076712201,
"volume": 577.4845390396088,
"volume_molar": 6.687871501577383,
"formula_full": "Li8 Fe4 P8 O32",
"formula_reduced": "Li2Fe(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -374.16745245,
"energy_per_atom": -7.195527931730769,
"energy_above_hull": null,
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"energy_uncorrected": -343.15945245,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 24.001034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.597000Z",
"spacegroup": 4
},
{
"id": "mp-1095972",
"created_at": "2022-09-04T14:47:22.444443Z",
"structure_string": "Sr2 Hg1 Ge1\n1.0\n-6.410819 6.531191 9.241228\n6.410819 -6.531191 9.241228\n6.410819 6.531191 -9.241228\nSr Hg Ge\n2 1 1\ndirect\n0.000000 0.224059 0.224059 Sr\n0.000000 0.775941 0.775941 Sr\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Hg",
"Ge"
],
"chemical_system": "Ge-Hg-Sr",
"density": 0.4811571208264284,
"density_atomic": 0.00258442786388782,
"volume": 1547.7313396484974,
"volume_molar": 233.0163996506655,
"formula_full": "Sr2 Hg1 Ge1",
"formula_reduced": "Sr2HgGe",
"formula_anonymous": "ABC2",
"energy": -4.26140228,
"energy_per_atom": -1.06535057,
"energy_above_hull": null,
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"energy_uncorrected": -4.26140228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9597516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.774000Z",
"spacegroup": 71
},
{
"id": "mp-1201810",
"created_at": "2022-09-04T14:47:19.905417Z",
"structure_string": "K6 I12 O36\n1.0\n0.000000 5.885951 20.210575\n4.058917 0.000000 20.210575\n4.058917 5.885951 0.000000\nK I O\n6 12 36\ndirect\n0.385620 0.915278 0.582829 K\n0.582829 0.116273 0.385620 K\n0.133727 0.667171 0.334722 K\n0.334722 0.864380 0.133727 K\n0.479949 0.020051 0.479949 K\n0.229949 0.770051 0.229949 K\n0.931373 0.467264 0.551121 I\n0.551121 0.050242 0.931373 I\n0.199758 0.698879 0.782736 I\n0.782736 0.318627 0.199758 I\n0.413758 0.986880 0.032471 I\n0.032471 0.566891 0.413758 I\n0.683109 0.217529 0.263120 I\n0.263120 0.836242 0.683109 I\n0.915489 0.403043 0.053802 I\n0.053802 0.627667 0.915489 I\n0.622333 0.196198 0.846957 I\n0.846957 0.334511 0.622333 I\n0.826698 0.505825 0.447620 O\n0.447620 0.219857 0.826698 O\n0.030143 0.802380 0.744175 O\n0.744175 0.423302 0.030143 O\n0.204447 0.192772 0.428649 O\n0.428649 0.174132 0.204447 O\n0.075868 0.821351 0.057228 O\n0.057228 0.045553 0.075868 O\n0.913321 0.555582 0.363107 O\n0.363107 0.167990 0.913321 O\n0.082010 0.886893 0.694418 O\n0.694418 0.336679 0.082010 O\n0.578138 0.896651 0.057415 O\n0.057415 0.467796 0.578138 O\n0.782204 0.192585 0.353349 O\n0.353349 0.671862 0.782204 O\n0.547019 0.854144 0.758283 O\n0.758283 0.840555 0.547019 O\n0.409445 0.491717 0.395856 O\n0.395856 0.702981 0.409445 O\n0.522462 0.813769 0.138357 O\n0.138357 0.525413 0.522462 O\n0.724587 0.111643 0.436231 O\n0.436231 0.727538 0.724587 O\n0.977887 0.430069 0.008042 O\n0.008042 0.584003 0.977887 O\n0.665997 0.241958 0.819931 O\n0.819931 0.272113 0.665997 O\n0.918072 0.389666 0.795530 O\n0.795530 0.896732 0.918072 O\n0.353268 0.454470 0.860334 O\n0.860334 0.331928 0.353268 O\n0.173598 0.126101 0.008165 O\n0.008165 0.692136 0.173598 O\n0.557864 0.241835 0.123899 O\n0.123899 0.076402 0.557864 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"K",
"I",
"O"
],
"chemical_system": "I-K-O",
"density": 4.0124245382574015,
"density_atomic": 0.05591885648062586,
"volume": 965.6849835387695,
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"formula_full": "K6 I12 O36",
"formula_reduced": "K(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -256.11593895,
"energy_per_atom": -4.742887758333333,
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"updated_at": "2021-11-28T01:38:02.778000Z",
"spacegroup": 43
},
{
"id": "mp-1217970",
"created_at": "2022-09-04T14:47:22.479171Z",
"structure_string": "Sr1 Si1 Ni1\n1.0\n1.992508 -3.451124 0.000000\n1.992508 3.451124 0.000000\n0.000000 0.000000 4.755983\nSr Si Ni\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 3,
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"elements": [
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],
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"volume": 65.40800860923781,
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"formula_full": "Sr1 Si1 Ni1",
"formula_reduced": "SrSiNi",
"formula_anonymous": "ABC",
"energy": -14.08181365,
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"updated_at": "2021-11-28T01:38:02.281000Z",
"spacegroup": 187
},
{
"id": "mp-1221947",
"created_at": "2022-09-04T14:47:22.479144Z",
"structure_string": "Mn4 Co1 Sb4 Ir3\n1.0\n-3.024887 -3.024887 0.000000\n0.000000 3.024887 -3.024887\n6.013509 -9.038396 -9.038396\nMn Co Sb Ir\n4 1 4 3\ndirect\n0.245059 0.622529 0.132412 Mn\n0.756116 0.878058 0.365825 Mn\n0.252555 0.126277 0.621168 Mn\n0.747954 0.373977 0.878069 Mn\n0.870376 0.935188 0.194436 Co\n0.002711 0.501355 0.495934 Sb\n0.498729 0.749365 0.751906 Sb\n0.991197 0.995599 0.013204 Sb\n0.507179 0.253590 0.239231 Sb\n0.380436 0.190218 0.429346 Ir\n0.875359 0.437679 0.686962 Ir\n0.372329 0.686164 0.941507 Ir\n",
"nsites": 12,
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"elements": [
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"Co",
"Sb",
"Ir"
],
"chemical_system": "Co-Ir-Mn-Sb",
"density": 10.112600725843858,
"density_atomic": 0.05444032494247862,
"volume": 220.42484156145542,
"volume_molar": 11.061911857364857,
"formula_full": "Mn4 Co1 Sb4 Ir3",
"formula_reduced": "Mn4CoSb4Ir3",
"formula_anonymous": "AB3C4D4",
"energy": -88.82577747,
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"updated_at": "2021-11-28T01:38:08.254000Z",
"spacegroup": 160
},
{
"id": "mp-734142",
"created_at": "2022-09-04T14:47:20.003863Z",
"structure_string": "Al8 Si12 H12 O48\n1.0\n6.633812 0.000000 0.000000\n0.000000 12.450070 0.000000\n0.000000 0.094540 12.883907\nAl Si H O\n8 12 12 48\ndirect\n0.117875 0.381348 0.324445 Al\n0.617875 0.618652 0.675555 Al\n0.111535 0.125049 0.182233 Al\n0.611535 0.874951 0.817767 Al\n0.861180 0.326406 0.879577 Al\n0.361180 0.673594 0.120423 Al\n0.863025 0.171660 0.619082 Al\n0.363025 0.828340 0.380918 Al\n0.501453 0.266183 0.255857 Si\n0.001453 0.733817 0.744143 Si\n0.245573 0.237958 0.753401 Si\n0.745573 0.762042 0.246599 Si\n0.121493 0.622595 0.323008 Si\n0.621493 0.377405 0.676992 Si\n0.122136 0.885086 0.175457 Si\n0.622136 0.114914 0.824543 Si\n0.867245 0.322525 0.121536 Si\n0.367245 0.677475 0.878464 Si\n0.871081 0.172074 0.379672 Si\n0.371081 0.827926 0.620328 Si\n0.097734 0.510620 0.507320 H\n0.597734 0.489380 0.492680 H\n0.998272 0.574076 0.631035 H\n0.498272 0.425924 0.368965 H\n0.234445 0.492000 0.611346 H\n0.734445 0.508000 0.388654 H\n0.272810 0.899100 0.915498 H\n0.772810 0.100900 0.084502 H\n0.164273 0.986031 0.005512 H\n0.664273 0.013969 0.994488 H\n0.238707 0.028135 0.883448 H\n0.738707 0.971865 0.116552 H\n0.334058 0.193902 0.201220 O\n0.834058 0.806098 0.798780 O\n0.389281 0.361838 0.326536 O\n0.889281 0.638162 0.673464 O\n0.107185 0.301105 0.835963 O\n0.607185 0.698895 0.164037 O\n0.111114 0.179625 0.665389 O\n0.611114 0.820375 0.334611 O\n0.076350 0.507989 0.384295 O\n0.576350 0.492011 0.615705 O\n0.135201 0.001480 0.112361 O\n0.635201 0.998520 0.887639 O\n0.866541 0.381510 0.006241 O\n0.366541 0.618490 0.993759 O\n0.848619 0.111722 0.494321 O\n0.348619 0.888278 0.505679 O\n0.026216 0.379392 0.197705 O\n0.526216 0.620608 0.802295 O\n0.990806 0.094863 0.300432 O\n0.490806 0.905137 0.699568 O\n0.230219 0.795444 0.105562 O\n0.730219 0.204556 0.894438 O\n0.252162 0.701291 0.395942 O\n0.752162 0.298709 0.604058 O\n0.233556 0.596916 0.214118 O\n0.733556 0.403084 0.785882 O\n0.221707 0.898623 0.288753 O\n0.721707 0.101377 0.711247 O\n0.926006 0.194570 0.106223 O\n0.426006 0.805430 0.893777 O\n0.994415 0.282952 0.398457 O\n0.494415 0.717048 0.601543 O\n0.898744 0.676933 0.302534 O\n0.398744 0.323067 0.697466 O\n0.875812 0.856996 0.183786 O\n0.375812 0.143004 0.816214 O\n0.643035 0.196740 0.335434 O\n0.143035 0.803260 0.664566 O\n0.637886 0.329638 0.169272 O\n0.137886 0.670362 0.830728 O\n0.097902 0.506062 0.586525 O\n0.597902 0.493938 0.413475 O\n0.181360 0.966483 0.923900 O\n0.681360 0.033517 0.076100 O\n0.366487 0.052632 0.522017 O\n0.866487 0.947368 0.477983 O\n0.355900 0.450479 0.988767 O\n0.855900 0.549521 0.011233 O\n",
"nsites": 80,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "Al-H-O-Si",
"density": 2.080073707323547,
"density_atomic": 0.07518088830841052,
"volume": 1064.1002228095563,
"volume_molar": 8.010201655633137,
"formula_full": "Al8 Si12 H12 O48",
"formula_reduced": "Al2Si3(HO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -567.60200535,
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"updated_at": "2021-11-28T01:38:03.418000Z",
"spacegroup": 4
},
{
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{
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{
"id": "mp-1094240",
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{
"id": "mp-1217331",
"created_at": "2022-09-04T14:47:22.452036Z",
"structure_string": "Th2 Ir2 Os2\n1.0\n-2.614988 2.768339 3.983153\n2.614988 -2.768339 3.983153\n2.614988 2.768339 -3.983153\nTh Ir Os\n2 2 2\ndirect\n0.127651 0.877651 0.250000 Th\n0.872349 0.122349 0.750000 Th\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Os\n",
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"volume": 115.33893883093477,
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}