HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=74",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=72",
"results": [
{
"id": "mp-1041702",
"created_at": "2022-09-04T14:39:48.432580Z",
"structure_string": "Mo6 As8 O32\n1.0\n4.942920 0.000000 0.000000\n0.000000 8.766118 0.000000\n0.000000 2.464634 15.675170\nMo As O\n6 8 32\ndirect\n0.447887 0.218655 0.614492 Mo\n0.552113 0.781345 0.385508 Mo\n0.947887 0.781345 0.885508 Mo\n0.052113 0.218655 0.114492 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.014497 0.187691 0.334182 As\n0.473384 0.392906 0.394942 As\n0.973384 0.607094 0.105058 As\n0.026616 0.392906 0.894942 As\n0.985503 0.812309 0.665818 As\n0.526616 0.607094 0.605058 As\n0.485503 0.187691 0.834182 As\n0.514497 0.812309 0.165818 As\n0.399387 0.774737 0.273669 O\n0.780901 0.692801 0.012650 O\n0.241612 0.373369 0.314171 O\n0.361550 0.135278 0.144778 O\n0.758388 0.626631 0.685829 O\n0.100613 0.774737 0.773669 O\n0.741612 0.626631 0.185829 O\n0.748691 0.524000 0.891274 O\n0.797218 0.234799 0.887830 O\n0.600613 0.225263 0.726331 O\n0.138450 0.135278 0.644778 O\n0.251309 0.476000 0.108726 O\n0.288210 0.585566 0.421792 O\n0.202782 0.765201 0.112170 O\n0.630471 0.077894 0.576674 O\n0.130471 0.922106 0.923326 O\n0.788210 0.414434 0.078208 O\n0.258388 0.373369 0.814171 O\n0.297218 0.765201 0.612170 O\n0.248691 0.476000 0.608726 O\n0.869529 0.077894 0.076674 O\n0.369529 0.922106 0.423326 O\n0.219099 0.307199 0.987350 O\n0.280901 0.307199 0.487350 O\n0.711790 0.414434 0.578208 O\n0.899387 0.225263 0.226331 O\n0.638450 0.864722 0.855222 O\n0.702782 0.234799 0.387830 O\n0.719099 0.692801 0.512650 O\n0.751309 0.524000 0.391274 O\n0.211790 0.585566 0.921792 O\n0.861550 0.864722 0.355222 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Mo",
"As",
"O"
],
"chemical_system": "As-Mo-O",
"density": 4.124386712346419,
"density_atomic": 0.06772588334622773,
"volume": 679.2085643953754,
"volume_molar": 8.891933869970599,
"formula_full": "Mo6 As8 O32",
"formula_reduced": "Mo3(AsO4)4",
"formula_anonymous": "A3B4C16",
"energy": -337.29242212,
"energy_per_atom": -7.332443959130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.09642212,
"band_gap": 1.9565,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9987292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.992000Z",
"spacegroup": 14
},
{
"id": "mp-1202559",
"created_at": "2022-09-04T14:39:11.243340Z",
"structure_string": "Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 O\n0.293745 0.075200 0.431641 O\n0.706255 0.924800 0.568359 O\n0.487703 0.919256 0.422306 O\n0.512297 0.080744 0.577694 O\n0.688220 0.102185 0.493903 O\n0.311780 0.897815 0.506097 O\n0.140047 0.746781 0.254702 O\n0.859953 0.253219 0.745298 O\n0.138863 0.035460 0.321156 O\n0.861137 0.964540 0.678844 O\n0.243281 0.956365 0.190073 O\n0.756719 0.043635 0.809927 O\n0.996254 0.875594 0.201545 O\n0.003746 0.124406 0.798455 O\n0.364300 0.210462 0.352836 O\n0.635700 0.789538 0.647164 O\n0.485130 0.091525 0.240639 O\n0.514870 0.908474 0.759361 O\n0.388396 0.677627 0.662682 O\n0.611604 0.322373 0.337318 O\n0.604298 0.113799 0.382958 O\n0.395702 0.886201 0.617042 O\n0.344196 0.155407 0.159811 O\n0.655804 0.844593 0.840189 O\n0.500612 0.590100 0.746072 O\n0.499388 0.409900 0.253928 O\n0.631977 0.620864 0.878171 O\n0.368023 0.379136 0.121829 O\n0.611646 0.298418 0.149730 O\n0.388354 0.701582 0.850270 O\n0.829518 0.720054 0.243995 O\n0.170482 0.279946 0.756005 O\n0.839520 0.462352 0.179824 O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 O\n0.257974 0.488743 0.694331 O\n0.742026 0.511257 0.305669 O\n0.194901 0.234208 0.410526 O\n0.805099 0.765792 0.589474 O\n0.778300 0.262403 0.091481 O\n0.221700 0.737597 0.908519 O\n0.778361 0.893485 0.203082 O\n0.221639 0.106515 0.796918 O\n0.727577 0.469670 0.912839 O\n0.272423 0.530330 0.087161 O\n0.231756 0.602378 0.304934 O\n0.768244 0.397622 0.695066 O\n0.407970 0.965531 0.123461 O\n0.592030 0.034469 0.876539 O\n0.419928 0.465721 0.630576 O\n0.580072 0.534279 0.369424 O\n0.701619 0.947214 0.396840 O\n0.298381 0.052786 0.603160 O\n0.343553 0.966223 0.317670 F\n0.656447 0.033777 0.682330 F\n",
"nsites": 248,
"nelements": 7,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Ga-H-N-O-P",
"density": 1.9866506545356952,
"density_atomic": 0.09761629704311203,
"volume": 2540.559389283854,
"volume_molar": 6.169196069115728,
"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
"formula_reduced": "Ga6P8H56C14N7O32F",
"formula_anonymous": "AB6C7D8E14F32G56",
"energy": -1490.44740552,
"energy_per_atom": -6.009868570645161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1445.55540552,
"band_gap": 4.2694,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
"id": "mp-1176757",
"created_at": "2022-09-04T14:39:47.868942Z",
"structure_string": "Li3 V3 C6 O18\n1.0\n4.016740 -6.957198 0.000000\n4.016740 6.957198 0.000000\n0.000000 0.000000 5.368482\nLi V C O\n3 3 6 18\ndirect\n0.000000 0.337072 0.000000 Li\n0.662928 0.662928 0.000000 Li\n0.337072 0.000000 0.000000 Li\n0.000000 0.670033 0.500000 V\n0.329967 0.329967 0.500000 V\n0.670033 0.000000 0.500000 V\n0.333333 0.666667 0.749176 C\n0.333333 0.666667 0.277452 C\n0.000000 0.000000 0.738673 C\n0.000000 0.000000 0.261327 C\n0.666667 0.333333 0.250824 C\n0.666667 0.333333 0.722548 C\n0.095326 0.906019 0.262357 O\n0.228724 0.745012 0.750648 O\n0.152814 0.577531 0.281538 O\n0.093981 0.189307 0.262357 O\n0.424717 0.847186 0.281538 O\n0.254988 0.483712 0.750648 O\n0.516288 0.771276 0.750648 O\n0.189307 0.093981 0.737643 O\n0.422469 0.575283 0.281538 O\n0.483712 0.254988 0.249352 O\n0.575283 0.422469 0.718462 O\n0.810693 0.904674 0.262357 O\n0.904674 0.810693 0.737643 O\n0.577531 0.152814 0.718462 O\n0.771276 0.516288 0.249352 O\n0.745012 0.228724 0.249352 O\n0.847186 0.424717 0.718462 O\n0.906019 0.095326 0.737643 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.9536392533771356,
"density_atomic": 0.09998426840339955,
"volume": 300.04720221546347,
"volume_molar": 6.0230882879523495,
"formula_full": "Li3 V3 C6 O18",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -239.03059567,
"energy_per_atom": -7.9676865223333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.56459567,
"band_gap": 1.9606,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0002257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.801000Z",
"spacegroup": 150
},
{
"id": "mp-1030730",
"created_at": "2022-09-04T14:39:48.054130Z",
"structure_string": "Na1 Mg6 B1 O8\n1.0\n8.033073 0.000000 0.000000\n0.000000 4.394417 0.000000\n0.000000 0.000000 4.394417\nNa Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255202 0.000000 0.500000 Mg\n0.744798 -0.000000 0.500000 Mg\n0.255202 0.500000 -0.000000 Mg\n0.744798 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 B\n0.323714 0.000000 0.000000 O\n0.676286 -0.000000 -0.000000 O\n0.250658 0.500000 0.500000 O\n0.749342 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.2929705503953133,
"density_atomic": 0.1031420447436593,
"volume": 155.1258755802745,
"volume_molar": 5.838686614141624,
"formula_full": "Na1 Mg6 B1 O8",
"formula_reduced": "NaMg6BO8",
"formula_anonymous": "ABC6D8",
"energy": -99.70567737,
"energy_per_atom": -6.231604835625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.20967737,
"band_gap": 7.391000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.009000Z",
"spacegroup": 123
},
{
"id": "mp-1093724",
"created_at": "2022-09-04T14:39:08.871989Z",
"structure_string": "Mn1 Si1 Os2\n1.0\n-4.757509 5.098402 6.966291\n4.757509 -5.098402 6.966291\n4.757509 5.098402 -6.966291\nMn Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.230429 0.230429 Os\n0.000000 0.769571 0.769571 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Os"
],
"chemical_system": "Mn-Os-Si",
"density": 1.1386968511951798,
"density_atomic": 0.005918132626033933,
"volume": 675.8888745419382,
"volume_molar": 101.75744851523831,
"formula_full": "Mn1 Si1 Os2",
"formula_reduced": "MnSiOs2",
"formula_anonymous": "ABC2",
"energy": -22.60093167,
"energy_per_atom": -5.6502329175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.67193167,
"band_gap": 0.193,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.9998769,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.414000Z",
"spacegroup": 71
},
{
"id": "mp-1032578",
"created_at": "2022-09-04T14:39:47.953035Z",
"structure_string": "Cs1 Y1 Mg6 O8\n1.0\n9.436100 0.000000 -0.000000\n0.000000 4.711583 -0.000000\n-0.000000 -0.000000 4.711583\nCs Y Mg O\n1 1 6 8\ndirect\n0.500000 0.000000 0.000000 Cs\n-0.000000 0.000000 0.000000 Y\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256043 0.000000 0.500000 Mg\n0.743957 -0.000000 0.500000 Mg\n0.256043 0.500000 0.000000 Mg\n0.743957 0.500000 -0.000000 Mg\n0.225377 -0.000000 0.000000 O\n0.774623 0.000000 -0.000000 O\n0.247490 0.500000 0.500000 O\n0.752510 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Mg",
"O"
],
"chemical_system": "Cs-Mg-O-Y",
"density": 3.929037317078712,
"density_atomic": 0.07638248011908202,
"volume": 209.4721194579652,
"volume_molar": 7.884191179196257,
"formula_full": "Cs1 Y1 Mg6 O8",
"formula_reduced": "CsYMg6O8",
"formula_anonymous": "ABC6D8",
"energy": -94.45192723,
"energy_per_atom": -5.903245451875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.95592723,
"band_gap": 4.2822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4292385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.790000Z",
"spacegroup": 123
},
{
"id": "mp-625526",
"created_at": "2022-09-04T14:39:48.434714Z",
"structure_string": "Te2 H4 O8\n1.0\n4.970406 0.000000 0.000000\n0.000000 5.265657 0.000000\n0.000000 2.255303 5.504935\nTe H O\n2 4 8\ndirect\n0.749459 0.474906 0.998006 Te\n0.250541 0.974906 0.998006 Te\n0.926661 0.494919 0.379159 H\n0.485535 0.248069 0.619191 H\n0.514465 0.748069 0.619191 H\n0.073339 0.994919 0.379159 H\n0.881219 0.339402 0.330740 O\n0.383878 0.073642 0.667876 O\n0.616122 0.573642 0.667876 O\n0.118781 0.839402 0.330740 O\n0.062309 0.325656 0.888008 O\n0.567962 0.121146 0.105094 O\n0.432038 0.621146 0.105094 O\n0.937691 0.825656 0.888008 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Te",
"H",
"O"
],
"chemical_system": "H-O-Te",
"density": 4.462909269483395,
"density_atomic": 0.09716982247546993,
"volume": 144.07765336336016,
"volume_molar": 6.197542206604587,
"formula_full": "Te2 H4 O8",
"formula_reduced": "Te(HO2)2",
"formula_anonymous": "AB2C4",
"energy": -77.63809963,
"energy_per_atom": -5.545578545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.14209963,
"band_gap": 1.7198000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.748000Z",
"spacegroup": 7
},
{
"id": "mp-1204845",
"created_at": "2022-09-04T14:39:48.417888Z",
"structure_string": "H14 C4 S2 N8 Cl2 O8\n1.0\n6.111594 0.203410 0.149092\n-2.193047 7.796022 -2.754052\n0.475397 0.530314 10.454493\nH C S N Cl O\n14 4 2 8 2 8\ndirect\n0.964690 0.536751 0.309927 H\n0.035310 0.463249 0.690073 H\n0.166631 0.364005 0.211903 H\n0.833369 0.635995 0.788097 H\n0.378361 0.409341 0.097339 H\n0.621639 0.590659 0.902661 H\n0.687324 0.852382 0.419040 H\n0.312676 0.147618 0.580960 H\n0.714332 0.653360 0.420433 H\n0.285668 0.346640 0.579567 H\n0.930474 0.990561 0.272096 H\n0.069526 0.009439 0.727904 H\n0.135825 0.883527 0.180393 H\n0.864175 0.116473 0.819607 H\n0.204762 0.591890 0.170511 C\n0.795238 0.408110 0.829489 C\n0.935834 0.762550 0.298639 C\n0.064166 0.237450 0.701361 C\n0.339526 0.717320 0.078634 S\n0.660474 0.282680 0.921366 S\n0.032287 0.625884 0.261597 N\n0.967713 0.374116 0.738403 N\n0.256466 0.446012 0.163029 N\n0.743534 0.553988 0.836971 N\n0.770680 0.757966 0.388799 N\n0.229320 0.242034 0.611201 N\n0.004835 0.890592 0.248621 N\n0.995165 0.109408 0.751379 N\n0.672858 0.234966 0.342450 Cl\n0.327142 0.765034 0.657550 Cl\n0.730281 0.411664 0.422832 O\n0.269719 0.588336 0.577168 O\n0.865710 0.200797 0.254972 O\n0.134290 0.799203 0.745028 O\n0.474440 0.205376 0.264049 O\n0.525560 0.794624 0.735951 O\n0.634978 0.126990 0.431233 O\n0.365022 0.873010 0.568767 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.4216427110571406,
"density_atomic": 0.07440571731018618,
"volume": 510.7134421080002,
"volume_molar": 8.093653253680232,
"formula_full": "H14 C4 S2 N8 Cl2 O8",
"formula_reduced": "H7C2SN4ClO4",
"formula_anonymous": "ABC2D4E4F7",
"energy": -220.47957879,
"energy_per_atom": -5.802094178684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.08957879,
"band_gap": 3.4124,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.411000Z",
"spacegroup": 2
},
{
"id": "mp-1113740",
"created_at": "2022-09-04T14:39:48.506197Z",
"structure_string": "Na2 Li1 Pr1 Cl6\n1.0\n0.000000 5.254130 5.254130\n5.254130 0.000000 5.254130\n5.254130 5.254130 0.000000\nNa Li Pr Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.740538 0.259462 0.259462 Cl\n0.259462 0.259462 0.740538 Cl\n0.259462 0.740538 0.740538 Cl\n0.259462 0.740538 0.259462 Cl\n0.740538 0.259462 0.740538 Cl\n0.740538 0.740538 0.259462 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Pr",
"Cl"
],
"chemical_system": "Cl-Li-Na-Pr",
"density": 2.3271616604066883,
"density_atomic": 0.034472085803404794,
"volume": 290.08978618324,
"volume_molar": 17.469615254337747,
"formula_full": "Na2 Li1 Pr1 Cl6",
"formula_reduced": "Na2LiPrCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.46911215,
"energy_per_atom": -4.246911215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.78511215,
"band_gap": 3.9815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.761000Z",
"spacegroup": 225
},
{
"id": "mp-1248468",
"created_at": "2022-09-04T14:39:11.465129Z",
"structure_string": "Na4 Ca4 Al4 Si8 O28\n1.0\n11.504440 0.000000 0.000000\n0.000000 7.685079 0.000000\n0.000000 0.000000 7.872505\nNa Ca Al Si O\n4 4 4 8 28\ndirect\n0.913184 0.768233 0.283973 Na\n0.586816 0.731767 0.783973 Na\n0.413184 0.231767 0.716027 Na\n0.086816 0.268233 0.216027 Na\n0.104750 0.066007 0.594022 Ca\n0.395250 0.433993 0.094022 Ca\n0.604750 0.933993 0.405978 Ca\n0.895250 0.566007 0.905978 Ca\n0.991728 0.992197 0.990598 Al\n0.491728 0.007803 0.009402 Al\n0.508272 0.507803 0.490598 Al\n0.008272 0.492197 0.509402 Al\n0.642071 0.651660 0.136929 Si\n0.635544 0.358157 0.853445 Si\n0.864456 0.141843 0.353445 Si\n0.857929 0.848340 0.636929 Si\n0.142071 0.348340 0.863071 Si\n0.135544 0.641843 0.146555 Si\n0.357929 0.151660 0.363071 Si\n0.364456 0.858157 0.646555 Si\n0.082642 0.481589 0.008603 O\n0.082849 0.153931 0.900125 O\n0.060947 0.808583 0.078753 O\n0.074171 0.582233 0.327492 O\n0.090178 0.398305 0.675722 O\n0.220044 0.158174 0.381050 O\n0.227099 0.859067 0.647216 O\n0.272901 0.640933 0.147216 O\n0.279956 0.341826 0.881050 O\n0.425829 0.917767 0.827492 O\n0.439053 0.691417 0.578753 O\n0.417151 0.346069 0.400125 O\n0.409822 0.101695 0.175722 O\n0.417358 0.018411 0.508602 O\n0.582642 0.518411 0.991398 O\n0.582849 0.846069 0.099875 O\n0.590178 0.601695 0.324278 O\n0.574171 0.417767 0.672508 O\n0.560947 0.191417 0.921247 O\n0.727099 0.140933 0.352784 O\n0.720044 0.841826 0.618950 O\n0.772901 0.359067 0.852784 O\n0.779956 0.658174 0.118950 O\n0.909822 0.898305 0.824278 O\n0.917151 0.653931 0.599875 O\n0.939053 0.308583 0.421247 O\n0.925829 0.082233 0.172508 O\n0.917358 0.981589 0.491397 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Na-O-Si",
"density": 2.4641415661245594,
"density_atomic": 0.06896273431149416,
"volume": 696.0280864617594,
"volume_molar": 8.732456478304512,
"formula_full": "Na4 Ca4 Al4 Si8 O28",
"formula_reduced": "NaCaAlSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -360.59909959,
"energy_per_atom": -7.512481241458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.36309959,
"band_gap": 4.2369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0060743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.100000Z",
"spacegroup": 19
},
{
"id": "mp-6721",
"created_at": "2022-09-04T14:39:11.467392Z",
"structure_string": "Sr6 Li2 Ru2 O12\n1.0\n4.679512 -4.869461 0.000000\n4.679512 4.869461 0.000000\n-0.387607 0.000000 6.742347\nSr Li Ru O\n6 2 2 12\ndirect\n0.891695 0.608305 0.250000 Sr\n0.608305 0.250000 0.891695 Sr\n0.750000 0.108305 0.391695 Sr\n0.391695 0.750000 0.108305 Sr\n0.108305 0.391695 0.750000 Sr\n0.250000 0.891695 0.608305 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.780316 0.452529 0.582631 O\n0.917369 0.047471 0.719684 O\n0.719684 0.917369 0.047471 O\n0.047471 0.719684 0.917369 O\n0.582631 0.780316 0.452529 O\n0.452529 0.582631 0.780316 O\n0.417369 0.219684 0.547471 O\n0.547471 0.417369 0.219684 O\n0.952529 0.280316 0.082631 O\n0.280316 0.082631 0.952529 O\n0.082631 0.952529 0.280316 O\n0.219684 0.547471 0.417369 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru-Sr",
"density": 5.046033038401567,
"density_atomic": 0.0715978741974761,
"volume": 307.2716927226245,
"volume_molar": 8.411060841541419,
"formula_full": "Sr6 Li2 Ru2 O12",
"formula_reduced": "Sr3LiRuO6",
"formula_anonymous": "ABC3D6",
"energy": -148.69481496,
"energy_per_atom": -6.758855225454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.45081496,
"band_gap": 0.3119999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9992208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.786000Z",
"spacegroup": 167
},
{
"id": "mp-4841",
"created_at": "2022-09-04T14:40:03.533190Z",
"structure_string": "La4 Cu4 S8\n1.0\n7.317864 0.000000 0.000000\n0.000000 6.605574 0.000000\n0.000000 0.953730 6.880167\nLa Cu S\n4 4 8\ndirect\n0.947658 0.810228 0.799462 La\n0.447658 0.189772 0.700538 La\n0.052342 0.189772 0.200538 La\n0.552342 0.810228 0.299462 La\n0.666132 0.427971 0.043505 Cu\n0.333868 0.572029 0.956495 Cu\n0.166132 0.572029 0.456495 Cu\n0.833868 0.427971 0.543505 Cu\n0.726876 0.090264 0.000732 S\n0.226876 0.909736 0.499268 S\n0.273124 0.909736 0.999268 S\n0.773124 0.090264 0.500732 S\n0.116963 0.413279 0.778365 S\n0.383037 0.413279 0.278365 S\n0.883037 0.586721 0.221635 S\n0.616963 0.586721 0.721635 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Cu",
"S"
],
"chemical_system": "Cu-La-S",
"density": 5.324087338436534,
"density_atomic": 0.04810897528876055,
"volume": 332.5782747182727,
"volume_molar": 12.517707400446172,
"formula_full": "La4 Cu4 S8",
"formula_reduced": "LaCuS2",
"formula_anonymous": "ABC2",
"energy": -96.72164237,
"energy_per_atom": -6.045102648125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.69764237,
"band_gap": 1.2345999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.527000Z",
"spacegroup": 14
}
]
}