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{
"count": 146323,
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"results": [
{
"id": "mp-768269",
"created_at": "2022-09-04T14:42:05.618267Z",
"structure_string": "Li6 Sb2 S8\n1.0\n4.003626 6.212703 0.000000\n-4.003626 6.212703 0.000000\n0.000000 0.024699 6.919473\nLi Sb S\n6 2 8\ndirect\n0.089410 0.340613 0.627880 Li\n0.340613 0.089410 0.127880 Li\n0.569481 0.335767 0.682395 Li\n0.684385 0.883277 0.887781 Li\n0.335767 0.569481 0.182395 Li\n0.883277 0.684385 0.387781 Li\n0.173749 0.863513 0.712160 Sb\n0.863513 0.173749 0.212160 Sb\n0.985890 0.637040 0.049325 S\n0.345693 0.029923 0.483353 S\n0.776444 0.425000 0.457095 S\n0.560597 0.240115 0.032407 S\n0.425000 0.776444 0.957095 S\n0.240115 0.560597 0.532407 S\n0.637040 0.985890 0.549325 S\n0.029923 0.345693 0.983353 S\n",
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"formula_full": "Li6 Sb2 S8",
"formula_reduced": "Li3SbS4",
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"spacegroup": 9
},
{
"id": "mp-1101553",
"created_at": "2022-09-04T14:44:54.954739Z",
"structure_string": "Fe6 P8 O32\n1.0\n6.403194 0.006155 0.011817\n3.214145 9.851920 -0.350819\n0.017781 -0.074753 11.034772\nFe P O\n6 8 32\ndirect\n0.000000 0.500000 0.500000 Fe\n0.328147 0.311395 0.747332 Fe\n0.363328 0.307697 0.246999 Fe\n0.500000 0.500000 0.000000 Fe\n0.636672 0.692303 0.753001 Fe\n0.671853 0.688605 0.252668 Fe\n0.813569 0.404993 0.244881 P\n0.781731 0.406150 0.745085 P\n0.434085 0.818322 0.012148 P\n0.565915 0.181678 0.987852 P\n0.218269 0.593850 0.254915 P\n0.186431 0.595007 0.755119 P\n0.745641 0.818215 0.508938 P\n0.254359 0.181785 0.491062 P\n0.242642 0.951752 0.033485 O\n0.016037 0.317778 0.765761 O\n0.045460 0.306939 0.491461 O\n0.196796 0.048030 0.476096 O\n0.050518 0.318461 0.221491 O\n0.209024 0.487142 0.643916 O\n0.983963 0.682222 0.234239 O\n0.954540 0.693061 0.508539 O\n0.803204 0.951970 0.523904 O\n0.949482 0.681539 0.778509 O\n0.790976 0.512858 0.356084 O\n0.626231 0.824549 0.387747 O\n0.765500 0.510983 0.640840 O\n0.587919 0.814535 0.119784 O\n0.594186 0.815487 0.617054 O\n0.725776 0.509772 0.140495 O\n0.548463 0.825718 0.891027 O\n0.694127 0.514145 0.856041 O\n0.665864 0.317563 0.265195 O\n0.234499 0.489017 0.359160 O\n0.757358 0.048248 0.966515 O\n0.633117 0.318643 0.721512 O\n0.366883 0.681357 0.278488 O\n0.648771 0.306929 0.990253 O\n0.351229 0.693071 0.009747 O\n0.334136 0.682437 0.734805 O\n0.305873 0.485855 0.143959 O\n0.451537 0.174282 0.108973 O\n0.274224 0.490228 0.859504 O\n0.405813 0.184513 0.382946 O\n0.412081 0.185465 0.880216 O\n0.373769 0.175451 0.612253 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.613143876360106,
"density_atomic": 0.06611820351022948,
"volume": 695.7236821003931,
"volume_molar": 9.108143355813175,
"formula_full": "Fe6 P8 O32",
"formula_reduced": "Fe3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -349.50271408,
"energy_per_atom": -7.5978850886956515,
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"updated_at": "2021-11-28T01:36:45.934000Z",
"spacegroup": 2
},
{
"id": "mp-505281",
"created_at": "2022-09-04T14:40:17.408923Z",
"structure_string": "Cs1 Sb1 S6 O18 F6\n1.0\n5.430375 -6.160932 0.000000\n5.430375 6.160932 0.000000\n-1.559396 0.000000 8.063147\nCs Sb S O F\n1 1 6 18 6\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sb\n0.439739 0.736985 0.839127 S\n0.263015 0.160873 0.560261 S\n0.736985 0.839127 0.439739 S\n0.160873 0.560261 0.263015 S\n0.560261 0.263015 0.160873 S\n0.839127 0.439739 0.736985 S\n0.686660 0.647615 0.429736 O\n0.352385 0.570264 0.313340 O\n0.848447 0.862800 0.322481 O\n0.606403 0.771163 0.920940 O\n0.771163 0.920940 0.606403 O\n0.647615 0.429736 0.686660 O\n0.393597 0.228837 0.079060 O\n0.151553 0.137200 0.677519 O\n0.313340 0.352385 0.570264 O\n0.322481 0.848447 0.862800 O\n0.862800 0.322481 0.848447 O\n0.429736 0.686660 0.647615 O\n0.920940 0.606403 0.771163 O\n0.079060 0.393597 0.228837 O\n0.137200 0.677519 0.151553 O\n0.228837 0.079060 0.393597 O\n0.677519 0.151553 0.137200 O\n0.570264 0.313340 0.352385 O\n0.636623 0.434674 0.111305 F\n0.888695 0.363377 0.565326 F\n0.565326 0.888695 0.363377 F\n0.111305 0.636623 0.434674 F\n0.363377 0.565326 0.888695 F\n0.434674 0.111305 0.636623 F\n",
"nsites": 32,
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"elements": [
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"Sb",
"S",
"O",
"F"
],
"chemical_system": "Cs-F-O-S-Sb",
"density": 2.6131474597813393,
"density_atomic": 0.059311535631109726,
"volume": 539.5240514261033,
"volume_molar": 10.153405565917101,
"formula_full": "Cs1 Sb1 S6 O18 F6",
"formula_reduced": "CsSbS6(O3F)6",
"formula_anonymous": "ABC6D6E18",
"energy": -192.29885905,
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"spacegroup": 148
},
{
"id": "mp-1238840",
"created_at": "2022-09-04T14:39:06.403318Z",
"structure_string": "K4 Cr8 S16\n1.0\n6.556712 0.001251 0.465718\n-0.074579 8.532500 1.309470\n-0.195616 0.212338 12.347209\nK Cr S\n4 8 16\ndirect\n0.153950 0.207200 0.661674 K\n0.846050 0.792800 0.338326 K\n0.250236 0.352750 0.019425 K\n0.749764 0.647250 0.980575 K\n0.158620 0.710461 0.710232 Cr\n0.841380 0.289539 0.289768 Cr\n0.288384 0.872443 0.001166 Cr\n0.711616 0.127557 0.998834 Cr\n0.351848 0.551087 0.300875 Cr\n0.648152 0.448913 0.699125 Cr\n0.368037 0.046801 0.301190 Cr\n0.631963 0.953199 0.698810 Cr\n0.197200 0.692611 0.883655 S\n0.802800 0.307389 0.116345 S\n0.051474 0.073929 0.926725 S\n0.948526 0.926071 0.073275 S\n0.309824 0.784242 0.362479 S\n0.690176 0.215758 0.637521 S\n0.186406 0.287437 0.328418 S\n0.813594 0.712563 0.671582 S\n0.336509 0.908364 0.622249 S\n0.663491 0.091636 0.377751 S\n0.330812 0.521931 0.650877 S\n0.669188 0.478069 0.349123 S\n0.433815 0.032620 0.118244 S\n0.566185 0.967380 0.881756 S\n0.325255 0.641003 0.125698 S\n0.674745 0.358997 0.874302 S\n",
"nsites": 28,
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"elements": [
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"Cr",
"S"
],
"chemical_system": "Cr-K-S",
"density": 2.6131877780550665,
"density_atomic": 0.04059653196157122,
"volume": 689.7140875606043,
"volume_molar": 14.834126140874728,
"formula_full": "K4 Cr8 S16",
"formula_reduced": "K(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -171.69712966,
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"updated_at": "2021-11-28T01:34:34.090000Z",
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},
{
"id": "mp-764115",
"created_at": "2022-09-04T14:43:05.873432Z",
"structure_string": "V18 O42\n1.0\n5.463943 -9.463827 0.000000\n5.463943 9.463827 0.000000\n0.000000 0.000000 9.762755\nV O\n18 42\ndirect\n0.307409 0.116516 0.297939 V\n0.314525 0.156487 0.648336 V\n0.319763 0.200434 0.999034 V\n0.799566 0.119330 0.999034 V\n0.843513 0.158038 0.648336 V\n0.883484 0.190893 0.297939 V\n0.116516 0.307409 0.797939 V\n0.156487 0.314525 0.148336 V\n0.809107 0.692591 0.297939 V\n0.200434 0.319763 0.499034 V\n0.841962 0.685475 0.648336 V\n0.880670 0.680237 0.999034 V\n0.119330 0.799566 0.499034 V\n0.158038 0.843513 0.148336 V\n0.190893 0.883484 0.797939 V\n0.692591 0.809107 0.797939 V\n0.685475 0.841962 0.148336 V\n0.680237 0.880670 0.499034 V\n0.253317 0.075957 0.830568 O\n0.287945 0.034504 0.112047 O\n0.256789 0.173938 0.464047 O\n0.287806 0.252535 0.192288 O\n0.466552 0.156944 0.331708 O\n0.482646 0.241778 0.648004 O\n0.747465 0.035271 0.192288 O\n0.477519 0.319472 0.957955 O\n0.680528 0.158047 0.957955 O\n0.826062 0.082850 0.464047 O\n0.758222 0.240868 0.648004 O\n0.924043 0.177360 0.830568 O\n0.843056 0.309607 0.331708 O\n0.690393 0.533448 0.331708 O\n0.965496 0.253441 0.112047 O\n0.759132 0.517354 0.648004 O\n0.075957 0.253317 0.330568 O\n0.034504 0.287945 0.612047 O\n0.841953 0.522481 0.957955 O\n0.173938 0.256789 0.964047 O\n0.746559 0.712055 0.112047 O\n0.252535 0.287806 0.692288 O\n0.822640 0.746683 0.830568 O\n0.156944 0.466552 0.831708 O\n0.964729 0.712194 0.192288 O\n0.917150 0.743211 0.464047 O\n0.241778 0.482646 0.148004 O\n0.035271 0.747465 0.692288 O\n0.319472 0.477519 0.457955 O\n0.158047 0.680528 0.457955 O\n0.082850 0.826062 0.964047 O\n0.240868 0.758222 0.148004 O\n0.177360 0.924043 0.330568 O\n0.309607 0.843056 0.831708 O\n0.533448 0.690393 0.831708 O\n0.253441 0.965496 0.612047 O\n0.517354 0.759132 0.148004 O\n0.522481 0.841953 0.457955 O\n0.712055 0.746559 0.612047 O\n0.746683 0.822640 0.330568 O\n0.712194 0.964729 0.692288 O\n0.743211 0.917150 0.964047 O\n",
"nsites": 60,
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"elements": [
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"formula_full": "V18 O42",
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"spacegroup": 159
},
{
"id": "mp-769518",
"created_at": "2022-09-04T14:40:30.551686Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n5.226521 0.000000 0.000000\n-0.295830 9.027851 0.000000\n-0.058401 -0.244956 13.165500\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.244246 0.764211 0.001864 Na\n0.247224 0.764178 0.755810 Na\n0.241478 0.755091 0.481624 Na\n0.758522 0.244909 0.518376 Na\n0.752776 0.235822 0.244190 Na\n0.755754 0.235789 0.998136 Na\n0.784258 0.650744 0.625427 Mn\n0.784787 0.653518 0.130722 Mn\n0.215213 0.346482 0.869278 Mn\n0.215742 0.349256 0.374573 Mn\n0.719417 0.572822 0.877944 P\n0.715956 0.572668 0.374134 P\n0.284044 0.427332 0.625866 P\n0.280583 0.427178 0.122056 P\n0.729476 0.919326 0.625785 C\n0.731523 0.920841 0.125160 C\n0.270524 0.080674 0.374215 C\n0.268477 0.079159 0.874840 C\n0.297569 0.943207 0.880156 O\n0.298526 0.946560 0.376426 O\n0.952712 0.853542 0.628204 O\n0.953960 0.857822 0.127648 O\n0.541463 0.821718 0.128555 O\n0.537315 0.818195 0.625372 O\n0.779181 0.672625 0.973225 O\n0.787309 0.668458 0.785832 O\n0.791491 0.671912 0.466495 O\n0.781773 0.665851 0.280508 O\n0.423458 0.533216 0.876215 O\n0.423495 0.532215 0.379671 O\n0.140127 0.575752 0.625925 O\n0.132297 0.572248 0.119608 O\n0.867703 0.427752 0.880392 O\n0.859873 0.424248 0.374075 O\n0.576505 0.467785 0.620329 O\n0.576542 0.466784 0.123785 O\n0.218227 0.334149 0.719492 O\n0.208509 0.328088 0.533505 O\n0.212691 0.331542 0.214168 O\n0.220819 0.327375 0.026775 O\n0.458537 0.178282 0.871445 O\n0.462685 0.181805 0.374628 O\n0.046040 0.142178 0.872352 O\n0.047288 0.146458 0.371796 O\n0.701474 0.053440 0.623574 O\n0.702431 0.056793 0.119844 O\n",
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"P",
"C",
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"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
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"energy": -344.90913925,
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"spacegroup": 2
},
{
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"id": "mp-542884",
"created_at": "2022-09-04T14:46:41.828324Z",
"structure_string": "Rb8 Be4 H16 S8 O40\n1.0\n12.043032 0.000000 0.000000\n0.000000 7.533705 0.000000\n0.000000 1.288177 11.432192\nRb Be H S O\n8 4 16 8 40\ndirect\n0.761681 0.988649 0.908324 Rb\n0.261681 0.511351 0.091676 Rb\n0.238319 0.011351 0.091676 Rb\n0.738319 0.488649 0.908324 Rb\n0.897997 0.334312 0.605516 Rb\n0.397997 0.165688 0.394484 Rb\n0.102003 0.665688 0.394484 Rb\n0.602003 0.834312 0.605516 Rb\n0.919659 0.075464 0.232263 Be\n0.419659 0.424536 0.767737 Be\n0.080341 0.924536 0.767737 Be\n0.580341 0.575464 0.232263 Be\n0.819467 0.027822 0.404548 H\n0.319467 0.472178 0.595452 H\n0.180533 0.972178 0.595452 H\n0.680533 0.527822 0.404548 H\n0.736718 0.092939 0.291606 H\n0.236718 0.407061 0.708394 H\n0.263282 0.907061 0.708394 H\n0.763282 0.592939 0.291606 H\n0.910210 0.384692 0.181621 H\n0.410210 0.115308 0.818379 H\n0.089790 0.615308 0.818379 H\n0.589790 0.884692 0.181621 H\n0.979900 0.285411 0.087453 H\n0.479900 0.214589 0.912547 H\n0.020100 0.714589 0.912547 H\n0.520100 0.785411 0.087453 H\n0.945279 0.739926 0.127318 S\n0.445279 0.760074 0.872682 S\n0.054721 0.260074 0.872682 S\n0.554721 0.239926 0.127318 S\n0.892702 0.839459 0.634078 S\n0.392702 0.660541 0.365922 S\n0.107298 0.160541 0.365922 S\n0.607298 0.339459 0.634078 S\n0.066787 0.737611 0.140630 O\n0.566787 0.762389 0.859370 O\n0.933213 0.262389 0.859370 O\n0.433213 0.237611 0.140630 O\n0.913053 0.701590 0.007501 O\n0.413053 0.798410 0.992499 O\n0.086947 0.298410 0.992499 O\n0.586947 0.201590 0.007501 O\n0.892617 0.606585 0.216923 O\n0.392617 0.893415 0.783077 O\n0.107383 0.393415 0.783077 O\n0.607383 0.106585 0.216923 O\n0.899365 0.924046 0.141700 O\n0.399365 0.575954 0.858300 O\n0.100635 0.075954 0.858300 O\n0.600635 0.424046 0.141700 O\n0.960869 0.708669 0.580738 O\n0.460869 0.791331 0.419262 O\n0.039131 0.291331 0.419262 O\n0.539131 0.208669 0.580738 O\n0.816712 0.751692 0.723969 O\n0.316712 0.748308 0.276031 O\n0.183288 0.248308 0.276031 O\n0.683288 0.251692 0.723969 O\n0.827958 0.956634 0.545767 O\n0.327958 0.543366 0.454233 O\n0.172042 0.043366 0.454233 O\n0.672042 0.456634 0.545767 O\n0.968609 0.966107 0.693710 O\n0.468609 0.533893 0.306290 O\n0.031391 0.033893 0.306290 O\n0.531391 0.466107 0.693710 O\n0.814091 0.084976 0.321632 O\n0.314091 0.415024 0.678368 O\n0.185909 0.915024 0.678368 O\n0.685909 0.584976 0.321632 O\n0.918895 0.269323 0.147417 O\n0.418895 0.230677 0.852583 O\n0.081105 0.730677 0.852583 O\n0.581105 0.769323 0.147417 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Rb",
"Be",
"H",
"S",
"O"
],
"chemical_system": "Be-H-O-Rb-S",
"density": 2.6133976275298925,
"density_atomic": 0.07327226756223633,
"volume": 1037.2273512000536,
"volume_molar": 8.218854090853524,
"formula_full": "Rb8 Be4 H16 S8 O40",
"formula_reduced": "Rb2BeH4(SO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -459.22492659,
"energy_per_atom": -6.042433244605263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.74492659,
"band_gap": 4.8748000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.755000Z",
"spacegroup": 14
}
]
}