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{
"id": "mp-1245480",
"created_at": "2022-09-04T14:42:20.270295Z",
"structure_string": "Mg54 Mo18 N72\n1.0\n15.949617 0.000180 -0.000163\n-7.974650 13.812877 -0.000161\n-0.000090 -0.000157 8.977702\nMg Mo N\n54 18 72\ndirect\n0.095447 0.245666 0.878135 Mg\n0.754351 0.849771 0.878223 Mg\n0.150207 0.904584 0.878106 Mg\n0.245665 0.095446 0.378134 Mg\n0.849771 0.754348 0.378224 Mg\n0.904585 0.150207 0.378106 Mg\n0.333327 0.666670 0.078385 Mg\n0.666670 0.333327 0.578386 Mg\n0.856532 0.073404 0.051469 Mg\n0.926590 0.783120 0.051598 Mg\n0.216888 0.143495 0.051529 Mg\n0.073403 0.856532 0.551469 Mg\n0.783121 0.926590 0.551600 Mg\n0.143495 0.216888 0.551532 Mg\n0.235226 0.787570 0.251229 Mg\n0.212433 0.447666 0.251258 Mg\n0.552324 0.764764 0.251269 Mg\n0.787571 0.235229 0.751229 Mg\n0.447666 0.212433 0.751257 Mg\n0.764763 0.552323 0.751271 Mg\n0.216116 0.773682 0.951246 Mg\n0.226316 0.442448 0.951282 Mg\n0.557546 0.783868 0.951306 Mg\n0.773683 0.216115 0.451247 Mg\n0.442448 0.226315 0.451282 Mg\n0.783867 0.557546 0.451305 Mg\n0.999994 0.000015 0.195243 Mg\n0.000014 0.999993 0.695243 Mg\n0.118245 0.558611 0.464794 Mg\n0.441392 0.559657 0.464817 Mg\n0.440338 0.881734 0.464816 Mg\n0.558610 0.118247 0.964796 Mg\n0.559658 0.441393 0.964816 Mg\n0.881735 0.440337 0.964815 Mg\n0.333316 0.666662 0.614853 Mg\n0.666662 0.333316 0.114853 Mg\n0.030437 0.340315 0.567007 Mg\n0.659684 0.690117 0.566999 Mg\n0.309870 0.969568 0.566960 Mg\n0.340315 0.030437 0.067006 Mg\n0.690119 0.659686 0.066999 Mg\n0.969567 0.309870 0.066961 Mg\n0.111814 0.528006 0.777104 Mg\n0.472009 0.583824 0.777135 Mg\n0.416155 0.888178 0.777130 Mg\n0.528006 0.111813 0.277102 Mg\n0.583824 0.472010 0.277134 Mg\n0.888179 0.416157 0.277131 Mg\n0.339119 0.329539 0.853237 Mg\n0.670463 0.009554 0.853128 Mg\n0.990392 0.660865 0.853363 Mg\n0.329537 0.339117 0.353239 Mg\n0.009552 0.670461 0.353126 Mg\n0.660864 0.990392 0.353362 Mg\n0.238662 0.442323 0.606565 Mo\n0.557671 0.796333 0.606608 Mo\n0.203649 0.761354 0.606520 Mo\n0.442322 0.238662 0.106567 Mo\n0.796331 0.557671 0.106607 Mo\n0.761355 0.203650 0.106520 Mo\n0.776001 0.874106 0.243367 Mo\n0.125892 0.901929 0.243288 Mo\n0.098082 0.223991 0.243347 Mo\n0.874105 0.776000 0.743365 Mo\n0.901929 0.125890 0.743291 Mo\n0.223991 0.098082 0.743347 Mo\n0.104548 0.566267 0.103691 Mo\n0.433722 0.538276 0.103702 Mo\n0.461725 0.895449 0.103694 Mo\n0.566267 0.104548 0.603692 Mo\n0.538277 0.433724 0.603702 Mo\n0.895448 0.461724 0.603694 Mo\n0.079885 0.729696 0.562725 N\n0.270335 0.350209 0.562845 N\n0.649795 0.920129 0.562968 N\n0.729696 0.079884 0.062726 N\n0.350208 0.270335 0.062845 N\n0.920129 0.649794 0.062967 N\n0.197036 0.195434 0.819404 N\n0.804589 0.001587 0.819357 N\n0.998381 0.802918 0.819475 N\n0.195434 0.197036 0.319407 N\n0.001587 0.804588 0.319357 N\n0.802920 0.998383 0.319473 N\n0.172639 0.465365 0.454466 N\n0.534655 0.707287 0.454488 N\n0.292725 0.827388 0.454436 N\n0.465366 0.172639 0.954469 N\n0.707287 0.534656 0.954485 N\n0.827389 0.292724 0.954437 N\n0.052556 0.256029 0.409212 N\n0.744000 0.796534 0.409229 N\n0.203455 0.947488 0.409167 N\n0.256030 0.052558 0.909211 N\n0.796534 0.744001 0.909229 N\n0.947487 0.203453 0.909168 N\n0.119061 0.639437 0.275919 N\n0.360567 0.479627 0.275946 N\n0.520369 0.880940 0.275955 N\n0.639437 0.119061 0.775918 N\n0.479627 0.360568 0.775945 N\n0.880940 0.520369 0.775953 N\n0.881348 0.871925 0.160232 N\n0.128092 0.009476 0.160181 N\n0.990486 0.118642 0.160339 N\n0.871926 0.881346 0.660234 N\n0.009476 0.128093 0.660182 N\n0.118643 0.990485 0.660339 N\n0.201263 0.643654 0.646074 N\n0.356354 0.557634 0.646104 N\n0.442355 0.798717 0.646108 N\n0.643654 0.201262 0.146074 N\n0.557635 0.356356 0.146105 N\n0.798715 0.442354 0.146109 N\n0.674645 0.814747 0.098154 N\n0.185237 0.859910 0.098107 N\n0.140089 0.325333 0.098122 N\n0.814748 0.674647 0.598154 N\n0.859910 0.185238 0.598109 N\n0.325333 0.140089 0.598121 N\n0.141759 0.394355 0.763827 N\n0.605625 0.747382 0.763867 N\n0.252573 0.858244 0.763807 N\n0.394354 0.141758 0.263831 N\n0.747382 0.605625 0.263867 N\n0.858243 0.252573 0.263805 N\n0.992682 0.447871 0.110979 N\n0.552121 0.544805 0.110967 N\n0.455196 0.007318 0.110954 N\n0.447871 0.992682 0.610979 N\n0.544804 0.552120 0.610967 N\n0.007317 0.455197 0.610953 N\n0.209497 0.540708 0.080315 N\n0.459283 0.668785 0.080325 N\n0.331212 0.790513 0.080274 N\n0.540708 0.209499 0.580315 N\n0.668785 0.459283 0.580328 N\n0.790514 0.331212 0.580276 N\n0.099364 0.629644 0.931870 N\n0.370346 0.469719 0.931875 N\n0.530283 0.900633 0.931874 N\n0.629644 0.099363 0.431871 N\n0.469721 0.370346 0.431878 N\n0.900635 0.530284 0.431875 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"N"
],
"chemical_system": "Mg-Mo-N",
"density": 3.398392158496832,
"density_atomic": 0.0728048101472707,
"volume": 1977.8912919175887,
"volume_molar": 8.271624838823591,
"formula_full": "Mg54 Mo18 N72",
"formula_reduced": "Mg3MoN4",
"formula_anonymous": "AB3C4",
"energy": -993.05177089,
"energy_per_atom": -6.896192853402777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -967.05977089,
"band_gap": 2.0008000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011813,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.894000Z",
"spacegroup": 159
},
{
"id": "mp-1099913",
"created_at": "2022-09-04T14:47:20.931670Z",
"structure_string": "K20 Na12 Nb24 W8 O80\n1.0\n-0.023589 0.001120 11.580406\n11.747419 -0.031093 -0.023740\n-5.904297 15.699427 -5.777497\nK Na Nb W O\n20 12 24 8 80\ndirect\n0.301588 0.064870 0.115841 K\n0.305172 0.563433 0.106914 K\n0.798703 0.061536 0.106402 K\n0.811454 0.563788 0.117148 K\n0.814229 0.570482 0.619781 K\n0.204111 0.932425 0.390861 K\n0.194472 0.930287 0.880127 K\n0.696366 0.438598 0.388167 K\n0.687471 0.425683 0.882446 K\n0.695588 0.930311 0.384649 K\n0.692203 0.919524 0.876123 K\n0.050188 0.291709 0.108245 K\n0.063047 0.793872 0.112189 K\n0.554604 0.301932 0.115930 K\n0.561275 0.798135 0.116681 K\n0.436338 0.199065 0.385041 K\n0.454363 0.712266 0.398121 K\n0.447525 0.706121 0.887566 K\n0.949710 0.697372 0.385868 K\n0.941347 0.698716 0.879743 K\n0.298606 0.076953 0.604125 Na\n0.303240 0.569362 0.604682 Na\n0.801081 0.069427 0.599991 Na\n0.203696 0.439200 0.405735 Na\n0.196416 0.426613 0.895520 Na\n0.045365 0.278222 0.604182 Na\n0.059982 0.791930 0.608628 Na\n0.551574 0.283536 0.598823 Na\n0.557160 0.791832 0.609346 Na\n0.438359 0.215573 0.894439 Na\n0.956672 0.220485 0.407006 Na\n0.947046 0.216136 0.896411 Na\n0.007029 0.000042 0.502761 Nb\n0.009167 0.503114 0.505257 Nb\n0.507036 0.503041 0.503668 Nb\n0.255356 0.254358 0.503937 Nb\n0.259378 0.752635 0.505778 Nb\n0.746972 0.245306 0.995993 Nb\n0.756466 0.247791 0.499813 Nb\n0.758653 0.752183 0.504255 Nb\n0.092721 0.088329 0.253492 Nb\n0.085106 0.085380 0.746326 Nb\n0.148519 0.582195 0.253218 Nb\n0.135753 0.568274 0.748726 Nb\n0.615487 0.098506 0.249736 Nb\n0.583262 0.080766 0.746378 Nb\n0.606426 0.594594 0.250548 Nb\n0.596159 0.568670 0.743581 Nb\n0.342738 0.423492 0.253994 Nb\n0.333763 0.420070 0.746332 Nb\n0.363557 0.889403 0.251890 Nb\n0.371912 0.926983 0.745517 Nb\n0.877761 0.402746 0.252517 Nb\n0.858625 0.396985 0.745656 Nb\n0.892795 0.931649 0.253465 Nb\n0.876676 0.934279 0.747561 Nb\n0.998470 0.995932 0.995776 W\n0.000990 0.495637 0.996306 W\n0.499794 0.998246 0.995798 W\n0.508956 0.004904 0.509230 W\n0.498423 0.497598 0.995482 W\n0.247746 0.246672 0.996416 W\n0.251236 0.746545 0.994982 W\n0.753042 0.745633 0.998765 W\n0.124360 0.124912 0.499253 O\n0.118151 0.119988 0.990428 O\n0.133455 0.623912 0.501113 O\n0.119507 0.611912 0.980720 O\n0.634757 0.132183 0.501163 O\n0.621591 0.122073 0.989510 O\n0.632223 0.628513 0.504243 O\n0.625936 0.619096 0.995708 O\n0.123415 0.370865 0.996830 O\n0.135155 0.380261 0.511209 O\n0.127249 0.875244 0.002099 O\n0.137004 0.880253 0.513901 O\n0.625597 0.367245 0.998603 O\n0.632505 0.380432 0.510471 O\n0.629603 0.875700 0.002919 O\n0.649716 0.881432 0.522159 O\n0.372090 0.132083 0.500560 O\n0.372429 0.120816 0.988368 O\n0.380953 0.620664 0.501984 O\n0.369865 0.616625 0.986411 O\n0.877631 0.121442 0.491201 O\n0.866840 0.119318 0.986374 O\n0.885452 0.626795 0.502713 O\n0.874088 0.616908 0.992839 O\n0.373968 0.372228 0.995862 O\n0.380866 0.381297 0.509985 O\n0.379743 0.878402 0.005116 O\n0.384784 0.879132 0.520130 O\n0.873050 0.368483 0.000189 O\n0.889354 0.377901 0.512758 O\n0.875905 0.872665 0.998731 O\n0.886679 0.879076 0.506489 O\n0.051769 0.073234 0.136076 O\n0.061817 0.090870 0.635226 O\n0.081314 0.568702 0.134832 O\n0.091725 0.591431 0.642070 O\n0.569267 0.081326 0.131749 O\n0.567279 0.108078 0.644749 O\n0.566484 0.567386 0.131364 O\n0.577267 0.590560 0.639030 O\n0.439306 0.427148 0.367653 O\n0.428502 0.421906 0.857034 O\n0.444615 0.921113 0.371552 O\n0.436563 0.915690 0.854841 O\n0.944383 0.417273 0.372144 O\n0.925246 0.401501 0.860363 O\n0.950187 0.912487 0.361953 O\n0.937972 0.915406 0.854986 O\n0.309739 0.315411 0.137888 O\n0.315617 0.302417 0.636822 O\n0.317918 0.802019 0.130705 O\n0.336814 0.790503 0.643917 O\n0.817441 0.299354 0.129998 O\n0.836642 0.286388 0.634140 O\n0.836878 0.810311 0.141099 O\n0.854289 0.804885 0.645200 O\n0.178771 0.202358 0.369525 O\n0.177356 0.190536 0.858970 O\n0.201544 0.691168 0.373337 O\n0.195038 0.695291 0.855793 O\n0.692886 0.202233 0.370435 O\n0.674765 0.185611 0.860150 O\n0.689501 0.689613 0.375616 O\n0.679402 0.675363 0.859099 O\n0.464812 0.037319 0.251507 O\n0.410703 0.095562 0.747438 O\n0.447708 0.560577 0.254205 O\n0.424143 0.560395 0.736012 O\n0.926687 0.106995 0.266634 O\n0.911707 0.101072 0.746444 O\n0.980137 0.529775 0.251849 O\n0.968135 0.524922 0.748859 O\n0.179758 0.417149 0.265605 O\n0.163324 0.396489 0.747162 O\n0.227339 0.986934 0.255449 O\n0.197516 0.954984 0.734639 O\n0.736850 0.485165 0.255920 O\n0.684784 0.423059 0.731994 O\n0.726863 0.977589 0.253032 O\n0.700396 0.955237 0.735008 O\n",
"nsites": 144,
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"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 4.699277886279302,
"density_atomic": 0.06748886306635656,
"volume": 2133.685373517346,
"volume_molar": 8.923162261718495,
"formula_full": "K20 Na12 Nb24 W8 O80",
"formula_reduced": "K5Na3Nb6(WO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1122.16374792,
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"energy_uncorrected": -1031.69974792,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:06.732000Z",
"spacegroup": 1
},
{
"id": "mp-985670",
"created_at": "2022-09-04T14:40:12.561771Z",
"structure_string": "Sn4 H64 C16 N12 O48\n1.0\n8.100369 0.000000 0.000000\n0.000000 11.574910 0.000000\n0.000000 0.000000 16.085713\nSn H C N O\n4 64 16 12 48\ndirect\n0.542580 0.038255 0.240773 Sn\n0.042580 0.461745 0.759227 Sn\n0.457420 0.538255 0.259227 Sn\n0.957420 0.961745 0.740773 Sn\n0.488307 0.077601 0.010709 H\n0.988307 0.422399 0.989291 H\n0.511693 0.577601 0.489291 H\n0.011693 0.922399 0.510709 H\n0.405884 0.107590 0.924802 H\n0.905884 0.392410 0.075198 H\n0.594116 0.607590 0.575198 H\n0.094116 0.892410 0.424802 H\n0.157959 0.960399 0.165796 H\n0.657959 0.539601 0.834204 H\n0.842041 0.460399 0.334204 H\n0.342041 0.039601 0.665796 H\n0.963281 0.964898 0.168000 H\n0.463281 0.535102 0.832000 H\n0.036719 0.464898 0.332000 H\n0.536719 0.035102 0.668000 H\n0.961559 0.096062 0.420960 H\n0.461559 0.403938 0.579040 H\n0.038441 0.596062 0.079040 H\n0.538441 0.903938 0.920960 H\n0.024785 0.233810 0.405001 H\n0.524785 0.266190 0.594999 H\n0.975215 0.733810 0.094999 H\n0.475215 0.766190 0.905001 H\n0.833746 0.207482 0.444609 H\n0.333746 0.292517 0.555391 H\n0.166254 0.707483 0.055391 H\n0.666254 0.792517 0.944609 H\n0.869053 0.176720 0.344943 H\n0.369053 0.323280 0.655057 H\n0.130947 0.676720 0.155057 H\n0.630947 0.823280 0.844943 H\n0.101248 0.285667 0.158811 H\n0.601248 0.214333 0.841189 H\n0.898752 0.785667 0.341189 H\n0.398752 0.714333 0.658811 H\n0.269661 0.204924 0.171808 H\n0.769661 0.295076 0.828192 H\n0.730339 0.704924 0.328192 H\n0.230339 0.795076 0.671808 H\n0.292495 0.346101 0.140379 H\n0.792495 0.153899 0.859621 H\n0.707505 0.846101 0.359621 H\n0.207505 0.653899 0.640379 H\n0.206704 0.248152 0.073023 H\n0.706704 0.251848 0.926977 H\n0.793296 0.748152 0.426977 H\n0.293296 0.751848 0.573023 H\n0.257647 0.022612 0.467869 H\n0.757647 0.477388 0.532131 H\n0.742353 0.522612 0.032131 H\n0.242353 0.977388 0.967869 H\n0.424838 0.051772 0.525127 H\n0.924838 0.448228 0.474873 H\n0.575162 0.551772 0.974873 H\n0.075162 0.948228 0.025127 H\n0.450785 0.021866 0.419734 H\n0.950785 0.478134 0.580266 H\n0.549215 0.521866 0.080266 H\n0.049215 0.978134 0.919734 H\n0.358281 0.147619 0.451734 H\n0.858281 0.352381 0.548266 H\n0.641719 0.647619 0.048266 H\n0.141719 0.852381 0.951734 H\n0.775776 0.228653 0.188226 C\n0.275776 0.271347 0.811774 C\n0.224224 0.728653 0.311774 C\n0.724224 0.771347 0.688226 C\n0.676226 0.205826 0.107463 C\n0.176226 0.294174 0.892537 C\n0.323774 0.705826 0.392537 C\n0.823774 0.794174 0.607463 C\n0.482559 0.847004 0.122175 C\n0.982559 0.652996 0.877825 C\n0.517441 0.347004 0.377825 C\n0.017441 0.152996 0.622175 C\n0.673808 0.855370 0.128627 C\n0.173808 0.644630 0.871373 C\n0.326192 0.355370 0.371373 C\n0.826192 0.144630 0.628627 C\n0.923014 0.178706 0.403701 N\n0.423014 0.321294 0.596299 N\n0.076986 0.678706 0.096299 N\n0.576986 0.821294 0.903701 N\n0.218062 0.271133 0.135033 N\n0.718062 0.228867 0.864967 N\n0.781938 0.771133 0.364967 N\n0.281938 0.728867 0.635033 N\n0.373460 0.061250 0.466205 N\n0.873460 0.438750 0.533795 N\n0.626540 0.561250 0.033795 N\n0.126540 0.938750 0.966205 N\n0.571026 0.963693 0.350218 O\n0.071026 0.536307 0.649782 O\n0.428974 0.463693 0.149782 O\n0.928974 0.036307 0.850218 O\n0.738099 0.165222 0.252331 O\n0.238099 0.334778 0.747669 O\n0.261901 0.665222 0.247669 O\n0.761901 0.834778 0.752331 O\n0.566028 0.124825 0.112663 O\n0.066028 0.375175 0.887337 O\n0.433972 0.624825 0.387337 O\n0.933972 0.875175 0.612663 O\n0.885544 0.303291 0.188152 O\n0.385544 0.196709 0.811848 O\n0.114456 0.803291 0.311848 O\n0.614456 0.696709 0.688152 O\n0.710038 0.263970 0.044924 O\n0.210038 0.236030 0.955076 O\n0.289962 0.763970 0.455076 O\n0.789962 0.736030 0.544924 O\n0.348170 0.141990 0.260386 O\n0.848170 0.358010 0.739614 O\n0.651830 0.641990 0.239614 O\n0.151830 0.858010 0.760386 O\n0.399931 0.914771 0.172043 O\n0.899931 0.585229 0.827957 O\n0.600069 0.414771 0.327957 O\n0.100069 0.085229 0.672043 O\n0.731078 0.928358 0.182505 O\n0.231078 0.571642 0.817495 O\n0.268922 0.428358 0.317495 O\n0.768922 0.071642 0.682505 O\n0.420925 0.779929 0.071608 O\n0.920925 0.720071 0.928392 O\n0.579075 0.279929 0.428392 O\n0.079075 0.220071 0.571608 O\n0.759124 0.794140 0.081873 O\n0.259124 0.705860 0.918127 O\n0.240876 0.294140 0.418127 O\n0.740876 0.205860 0.581873 O\n0.451398 0.042916 0.957542 O\n0.951398 0.457084 0.042458 O\n0.548602 0.542916 0.542458 O\n0.048602 0.957084 0.457542 O\n0.060651 0.990013 0.136506 O\n0.560651 0.509987 0.863494 O\n0.939349 0.490013 0.363494 O\n0.439349 0.009987 0.636506 O\n",
"nsites": 144,
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"elements": [
"Sn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn",
"density": 1.8359915553278563,
"density_atomic": 0.09547721676092456,
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"volume_molar": 6.307411301147865,
"formula_full": "Sn4 H64 C16 N12 O48",
"formula_reduced": "SnH16C4(NO4)3",
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"energy": -876.01330151,
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"updated_at": "2021-11-28T01:34:50.737000Z",
"spacegroup": 19
},
{
"id": "mp-1076678",
"created_at": "2022-09-04T14:45:14.615263Z",
"structure_string": "Sr24 Ca8 Co20 Cu12 O80\n1.0\n-0.050973 -0.012345 10.913723\n11.000072 0.011265 -0.050955\n-5.458354 15.708881 -5.447158\nSr Ca Co Cu O\n24 8 20 12 80\ndirect\n0.310910 0.056760 0.613491 Sr\n0.308220 0.559238 0.614955 Sr\n0.804651 0.062519 0.612772 Sr\n0.808882 0.555058 0.615077 Sr\n0.195891 0.438094 0.387990 Sr\n0.194828 0.442149 0.887229 Sr\n0.196750 0.939479 0.387435 Sr\n0.695020 0.438771 0.386333 Sr\n0.696300 0.442177 0.887712 Sr\n0.691190 0.941790 0.386064 Sr\n0.695115 0.940944 0.888578 Sr\n0.055510 0.297061 0.111648 Sr\n0.057308 0.303468 0.613493 Sr\n0.060419 0.807476 0.615241 Sr\n0.557954 0.301395 0.611655 Sr\n0.558074 0.808622 0.115343 Sr\n0.556666 0.805404 0.614154 Sr\n0.444331 0.194461 0.384794 Sr\n0.444603 0.193139 0.887968 Sr\n0.442673 0.696291 0.385208 Sr\n0.444473 0.698032 0.889541 Sr\n0.939884 0.192325 0.382881 Sr\n0.944449 0.194209 0.887080 Sr\n0.945678 0.698967 0.385550 Sr\n0.302433 0.060948 0.106790 Ca\n0.298098 0.565492 0.107553 Ca\n0.798212 0.058498 0.107059 Ca\n0.799567 0.565482 0.107799 Ca\n0.199155 0.939138 0.894354 Ca\n0.055749 0.794032 0.107365 Ca\n0.548594 0.288355 0.107181 Ca\n0.951483 0.707819 0.894043 Ca\n0.003429 0.999205 0.000651 Co\n0.001317 0.999733 0.499515 Co\n0.002711 0.500975 0.000675 Co\n0.002726 0.501240 0.503603 Co\n0.503235 0.000201 0.002756 Co\n0.500343 0.998825 0.499003 Co\n0.503200 0.498497 0.001281 Co\n0.502294 0.499726 0.500185 Co\n0.255799 0.248772 0.003856 Co\n0.256253 0.249866 0.507097 Co\n0.252323 0.754584 0.004586 Co\n0.254185 0.752323 0.505587 Co\n0.754757 0.249586 0.003500 Co\n0.748865 0.247808 0.497396 Co\n0.757277 0.753540 0.004793 Co\n0.754601 0.755710 0.507962 Co\n0.109717 0.087023 0.243412 Co\n0.106191 0.594414 0.245053 Co\n0.606866 0.588668 0.243313 Co\n0.851967 0.401344 0.243561 Co\n0.116790 0.098469 0.752726 Cu\n0.111993 0.607345 0.753820 Cu\n0.607921 0.099097 0.246509 Cu\n0.619497 0.101920 0.752296 Cu\n0.619969 0.602621 0.751315 Cu\n0.359609 0.403722 0.246469 Cu\n0.367063 0.401370 0.752354 Cu\n0.351679 0.904581 0.245262 Cu\n0.360993 0.900787 0.754474 Cu\n0.867640 0.405249 0.753623 Cu\n0.868826 0.899010 0.247124 Cu\n0.870159 0.896566 0.752096 Cu\n0.127174 0.131210 0.495446 O\n0.129219 0.126819 0.993277 O\n0.129319 0.627950 0.494356 O\n0.128286 0.630056 0.991823 O\n0.621625 0.125003 0.494844 O\n0.628995 0.133101 0.998919 O\n0.632496 0.628989 0.494955 O\n0.634079 0.628091 0.995290 O\n0.125530 0.388688 0.010179 O\n0.121193 0.383913 0.504171 O\n0.128385 0.884085 0.010105 O\n0.128491 0.877714 0.504305 O\n0.625160 0.386967 0.014492 O\n0.630891 0.373103 0.504130 O\n0.632714 0.884268 0.010093 O\n0.623889 0.879207 0.504045 O\n0.375423 0.116701 0.494947 O\n0.373800 0.113372 0.994819 O\n0.373163 0.619915 0.494506 O\n0.382612 0.613774 0.999180 O\n0.870156 0.126178 0.496095 O\n0.876681 0.114028 0.995822 O\n0.882463 0.615362 0.493806 O\n0.885323 0.617680 0.996762 O\n0.375885 0.375482 0.013044 O\n0.369788 0.370263 0.503089 O\n0.373486 0.874114 0.007966 O\n0.373319 0.870073 0.503319 O\n0.872191 0.380041 0.013401 O\n0.876571 0.374957 0.502260 O\n0.881541 0.873717 0.010006 O\n0.872833 0.870355 0.502669 O\n0.093345 0.090325 0.138615 O\n0.076000 0.078944 0.637307 O\n0.091832 0.601823 0.140248 O\n0.071501 0.585484 0.637752 O\n0.579073 0.088209 0.133308 O\n0.575954 0.084134 0.637370 O\n0.593377 0.599628 0.141671 O\n0.574098 0.585552 0.636162 O\n0.438535 0.420005 0.362846 O\n0.440884 0.413307 0.867618 O\n0.435056 0.920067 0.361391 O\n0.442468 0.916678 0.869079 O\n0.931956 0.409513 0.352137 O\n0.939249 0.412076 0.866154 O\n0.939642 0.921468 0.363795 O\n0.946852 0.907570 0.865501 O\n0.332110 0.288015 0.135823 O\n0.325032 0.299132 0.636577 O\n0.322576 0.791240 0.133326 O\n0.321765 0.802064 0.638290 O\n0.832409 0.283600 0.140621 O\n0.830834 0.309441 0.639416 O\n0.836744 0.789281 0.135634 O\n0.827047 0.799601 0.636420 O\n0.182457 0.189901 0.350443 O\n0.190887 0.203810 0.865114 O\n0.180897 0.697462 0.353055 O\n0.192023 0.709476 0.866853 O\n0.680967 0.195016 0.362543 O\n0.690106 0.202869 0.867365 O\n0.682920 0.691993 0.350595 O\n0.701321 0.701049 0.864608 O\n0.431637 0.059699 0.238437 O\n0.454262 0.046188 0.751831 O\n0.433624 0.558945 0.237562 O\n0.456649 0.553937 0.753330 O\n0.938945 0.055231 0.236966 O\n0.950759 0.054476 0.749956 O\n0.929427 0.555161 0.237699 O\n0.947496 0.575172 0.761804 O\n0.188547 0.443147 0.247957 O\n0.203521 0.457778 0.751442 O\n0.174293 0.926544 0.240717 O\n0.194825 0.935715 0.761239 O\n0.675932 0.427628 0.238725 O\n0.701591 0.446678 0.749306 O\n0.706465 0.957960 0.250284 O\n0.708163 0.951460 0.752797 O\n",
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.970491887384362,
"density_atomic": 0.076361431380555,
"volume": 1885.768736868764,
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"formula_full": "Sr24 Ca8 Co20 Cu12 O80",
"formula_reduced": "Sr6Ca2Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -936.23415544,
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"updated_at": "2021-11-28T01:36:59.193000Z",
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},
{
"id": "mp-1202301",
"created_at": "2022-09-04T14:40:07.413009Z",
"structure_string": "P4 H72 Pt4 C24 S12 Cl4 F24\n1.0\n25.112824 0.000000 0.000000\n0.000000 8.747135 0.000000\n0.000000 2.113189 8.564123\nP H Pt C S Cl F\n4 72 4 24 12 4 24\ndirect\n0.337890 0.985719 0.024295 P\n0.837890 0.514281 0.975705 P\n0.662110 0.014281 0.975705 P\n0.162110 0.485719 0.024295 P\n0.489420 0.046186 0.659241 H\n0.989420 0.453814 0.340759 H\n0.510580 0.953814 0.340759 H\n0.010580 0.546186 0.659241 H\n0.527707 0.064689 0.825985 H\n0.027707 0.435311 0.174015 H\n0.472293 0.935311 0.174015 H\n0.972293 0.564689 0.825985 H\n0.455582 0.058081 0.836320 H\n0.955582 0.441919 0.163680 H\n0.544418 0.941919 0.163680 H\n0.044418 0.558081 0.836320 H\n0.502813 0.490968 0.845896 H\n0.002813 0.009032 0.154104 H\n0.497187 0.509032 0.154104 H\n0.997187 0.990968 0.845896 H\n0.463758 0.324606 0.949001 H\n0.963758 0.175394 0.050999 H\n0.536242 0.675394 0.050999 H\n0.036242 0.824606 0.949001 H\n0.534693 0.305897 0.927278 H\n0.034693 0.194103 0.072722 H\n0.465307 0.694103 0.072722 H\n0.965307 0.805897 0.927278 H\n0.362742 0.588616 0.177948 H\n0.862742 0.911384 0.822052 H\n0.637258 0.411384 0.822052 H\n0.137258 0.088616 0.177948 H\n0.369879 0.380392 0.188262 H\n0.869879 0.119608 0.811738 H\n0.630121 0.619608 0.811738 H\n0.130121 0.880392 0.188262 H\n0.304975 0.472685 0.162200 H\n0.804975 0.027315 0.837800 H\n0.695025 0.527315 0.837800 H\n0.195025 0.972685 0.162200 H\n0.421896 0.781611 0.558895 H\n0.921896 0.718389 0.441105 H\n0.578104 0.218389 0.441105 H\n0.078104 0.281611 0.558895 H\n0.354813 0.750026 0.502672 H\n0.854813 0.749974 0.497328 H\n0.645187 0.249974 0.497328 H\n0.145187 0.250026 0.502672 H\n0.367214 0.813828 0.679489 H\n0.867214 0.686172 0.320511 H\n0.632786 0.186172 0.320511 H\n0.132786 0.313828 0.679489 H\n0.316060 0.392566 0.856462 H\n0.816060 0.107434 0.143538 H\n0.683940 0.607434 0.143538 H\n0.183940 0.892566 0.856462 H\n0.308961 0.600102 0.843808 H\n0.808961 0.899898 0.156192 H\n0.691039 0.399898 0.156192 H\n0.191039 0.100102 0.843808 H\n0.292954 0.522732 0.678397 H\n0.792954 0.977268 0.321603 H\n0.707046 0.477268 0.321603 H\n0.207046 0.022732 0.678397 H\n0.291124 0.201952 0.573945 H\n0.791124 0.298048 0.426055 H\n0.708876 0.798048 0.426055 H\n0.208876 0.701952 0.573945 H\n0.265392 0.262620 0.376160 H\n0.765392 0.237380 0.623840 H\n0.734608 0.737380 0.623840 H\n0.234608 0.762620 0.376160 H\n0.328015 0.160326 0.413517 H\n0.828015 0.339674 0.586483 H\n0.671985 0.839674 0.586483 H\n0.171985 0.660326 0.413517 H\n0.412287 0.382058 0.560532 Pt\n0.912287 0.117942 0.439468 Pt\n0.587713 0.617942 0.439468 Pt\n0.087713 0.882058 0.560532 Pt\n0.490200 0.096174 0.761675 C\n0.990200 0.403826 0.238325 C\n0.509800 0.903826 0.238325 C\n0.009800 0.596174 0.761675 C\n0.498174 0.363098 0.872769 C\n0.998174 0.136902 0.127231 C\n0.501826 0.636902 0.127231 C\n0.001826 0.863098 0.872769 C\n0.344537 0.472178 0.215515 C\n0.844537 0.027822 0.784485 C\n0.655463 0.527822 0.784485 C\n0.155463 0.972178 0.215515 C\n0.381952 0.742394 0.601411 C\n0.881952 0.757606 0.398589 C\n0.618048 0.257606 0.398589 C\n0.118048 0.242394 0.601411 C\n0.319223 0.510687 0.779890 C\n0.819223 0.989313 0.220110 C\n0.680777 0.489313 0.220110 C\n0.180777 0.010687 0.779890 C\n0.301228 0.243445 0.450145 C\n0.801228 0.256555 0.549855 C\n0.698772 0.756555 0.549855 C\n0.198772 0.743445 0.450145 C\n0.492538 0.307615 0.689663 S\n0.992538 0.192385 0.310337 S\n0.507462 0.692385 0.310337 S\n0.007462 0.807615 0.689663 S\n0.387855 0.543366 0.719985 S\n0.887855 0.956634 0.280015 S\n0.612145 0.456634 0.280015 S\n0.112145 0.043366 0.719985 S\n0.333093 0.433299 0.422815 S\n0.833093 0.066701 0.577185 S\n0.666907 0.566701 0.577185 S\n0.166907 0.933299 0.422815 S\n0.443161 0.228818 0.394517 Cl\n0.943161 0.271182 0.605483 Cl\n0.556839 0.771182 0.605483 Cl\n0.056839 0.728818 0.394517 Cl\n0.383579 0.869231 0.975685 F\n0.883579 0.630769 0.024315 F\n0.616421 0.130769 0.024315 F\n0.116421 0.369231 0.975685 F\n0.384331 0.119011 0.022614 F\n0.884331 0.380989 0.977386 F\n0.615669 0.880989 0.977386 F\n0.115669 0.619011 0.022614 F\n0.292513 0.852125 0.024252 F\n0.792513 0.647875 0.975748 F\n0.707487 0.147875 0.975748 F\n0.207487 0.352125 0.024252 F\n0.293367 0.101577 0.072398 F\n0.793367 0.398423 0.927602 F\n0.706633 0.898423 0.927602 F\n0.206633 0.601577 0.072398 F\n0.326413 0.063171 0.837870 F\n0.826413 0.436829 0.162130 F\n0.673587 0.936829 0.162130 F\n0.173587 0.563171 0.837870 F\n0.350274 0.907296 0.209720 F\n0.850274 0.592704 0.790280 F\n0.649726 0.092704 0.790280 F\n0.149726 0.407296 0.209720 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"S",
"Cl",
"F"
],
"chemical_system": "C-Cl-F-H-P-Pt-S",
"density": 1.983930225415507,
"density_atomic": 0.07654524434133768,
"volume": 1881.2403205333278,
"volume_molar": 7.867426398360569,
"formula_full": "P4 H72 Pt4 C24 S12 Cl4 F24",
"formula_reduced": "PH18PtC6S3ClF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -734.8966062100001,
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"formation_energy": null,
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"energy_uncorrected": -715.31660621,
"band_gap": 3.2089,
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"is_magnetic": false,
"total_magnetization": 0.019434,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.124000Z",
"spacegroup": 14
},
{
"id": "mp-1229314",
"created_at": "2022-09-04T14:47:19.566193Z",
"structure_string": "Cu1 Ag64 Hg3 As16 S60\n1.0\n-13.178807 -7.631501 0.152108\n-13.177100 7.628397 0.122689\n0.038187 0.030326 -15.983567\nCu Ag Hg As S\n1 64 3 16 60\ndirect\n0.018885 0.231243 0.498092 Cu\n0.658196 0.489347 0.501718 Ag\n0.511832 0.343108 0.497968 Ag\n0.923648 0.414194 0.909697 Ag\n0.582999 0.077899 0.089243 Ag\n0.956435 0.606056 0.916196 Ag\n0.393982 0.043730 0.083867 Ag\n0.486124 0.746405 0.305136 Ag\n0.253287 0.514279 0.694889 Ag\n0.109721 0.380321 0.504000 Ag\n0.613020 0.885419 0.499602 Ag\n0.561478 0.709229 0.695973 Ag\n0.290776 0.438049 0.304755 Ag\n0.754213 0.716540 0.697061 Ag\n0.281640 0.246569 0.302956 Ag\n0.613527 0.538189 0.085675 Ag\n0.461613 0.387418 0.914577 Ag\n0.109144 0.043436 0.088250 Ag\n0.958988 0.889897 0.912982 Ag\n0.430748 0.924144 0.916129 Ag\n0.075703 0.568567 0.083710 Ag\n0.256546 0.004065 0.713564 Ag\n0.999537 0.741106 0.284093 Ag\n0.791115 0.244305 0.303885 Ag\n0.758665 0.210972 0.698718 Ag\n0.237331 0.764639 0.500995 Ag\n0.804845 0.691336 0.499726 Ag\n0.301072 0.196693 0.498367 Ag\n0.590940 0.354349 0.083859 Ag\n0.645147 0.410153 0.916584 Ag\n0.727514 0.275462 0.499764 Ag\n0.922728 0.090263 0.495874 Ag\n0.289541 0.744278 0.307751 Ag\n0.255706 0.710373 0.692629 Ag\n0.282816 0.952350 0.289650 Ag\n0.048167 0.715659 0.710123 Ag\n0.429781 0.570424 0.500044 Ag\n0.428985 0.670501 0.904149 Ag\n0.329579 0.570868 0.095536 Ag\n0.251038 0.212057 0.692198 Ag\n0.785522 0.746695 0.304067 Ag\n0.061486 0.207769 0.686126 Ag\n0.794250 0.935430 0.307871 Ag\n0.790822 0.442874 0.296918 Ag\n0.552623 0.212858 0.707574 Ag\n0.115664 0.286938 0.097798 Ag\n0.712622 0.883739 0.902800 Ag\n0.380533 0.980419 0.500736 Ag\n0.022550 0.612717 0.499777 Ag\n0.440564 0.115960 0.916116 Ag\n0.884521 0.557396 0.084044 Ag\n0.986130 0.245768 0.313239 Ag\n0.751967 0.017370 0.692757 Ag\n0.147353 0.992379 0.503668 Ag\n0.015806 0.855082 0.498740 Ag\n0.594953 0.808301 0.093468 Ag\n0.191966 0.403855 0.906104 Ag\n0.930992 0.166260 0.903072 Ag\n0.834406 0.070188 0.096206 Ag\n0.888618 0.467551 0.495861 Ag\n0.521864 0.112583 0.501571 Ag\n0.758887 0.504318 0.710091 Ag\n0.494637 0.242789 0.290570 Ag\n0.088789 0.852283 0.084852 Ag\n0.148044 0.911894 0.914937 Ag\n0.771590 0.980833 0.500948 Hg\n0.516795 0.734493 0.499577 Hg\n0.264539 0.481791 0.500791 Hg\n0.862028 0.306623 0.077735 As\n0.693505 0.139051 0.924909 As\n0.511005 0.987947 0.288889 As\n0.011743 0.488755 0.711646 As\n0.175693 0.162378 0.922426 As\n0.838047 0.823452 0.075317 As\n0.528960 0.471914 0.289400 As\n0.528987 0.470819 0.710674 As\n0.679930 0.655466 0.925608 As\n0.343889 0.320671 0.074644 As\n0.356206 0.803262 0.075919 As\n0.197184 0.643447 0.924058 As\n0.013572 0.487642 0.288220 As\n0.511787 0.986939 0.711404 As\n0.025246 0.975054 0.711538 As\n0.026218 0.973473 0.287741 As\n0.290318 0.962059 0.132942 S\n0.037910 0.709894 0.867186 S\n0.873780 0.056404 0.354408 S\n0.943423 0.126923 0.644381 S\n0.263847 0.749238 0.149319 S\n0.250260 0.736679 0.850695 S\n0.249754 0.000234 0.871236 S\n0.000211 0.749894 0.127277 S\n0.557435 0.955517 0.998088 S\n0.044638 0.441901 0.001621 S\n0.176537 0.905249 0.643736 S\n0.095214 0.822624 0.356327 S\n0.007359 0.223381 0.155701 S\n0.776659 0.993272 0.848339 S\n0.607984 0.547885 0.353720 S\n0.452233 0.392682 0.645753 S\n0.684157 0.641892 0.566697 S\n0.358384 0.314646 0.434286 S\n0.986366 0.014420 0.999991 S\n0.431014 0.913332 0.646037 S\n0.087393 0.568183 0.353659 S\n0.267054 0.219927 0.852673 S\n0.780311 0.732152 0.145012 S\n0.031928 0.236002 0.841957 S\n0.763908 0.968041 0.154050 S\n0.594733 0.834840 0.354454 S\n0.164716 0.405367 0.646184 S\n0.791369 0.463470 0.137928 S\n0.535969 0.209039 0.865021 S\n0.172363 0.151402 0.555897 S\n0.858807 0.812560 0.435467 S\n0.933625 0.413415 0.644829 S\n0.586161 0.066675 0.355577 S\n0.767294 0.250100 0.144603 S\n0.749568 0.233503 0.857120 S\n0.376574 0.553372 0.355609 S\n0.446541 0.623664 0.644620 S\n0.862271 0.557590 0.356340 S\n0.441644 0.138281 0.643623 S\n0.600192 0.320644 0.357616 S\n0.679700 0.400389 0.642429 S\n0.360078 0.057411 0.356696 S\n0.942600 0.639609 0.642727 S\n0.349186 0.823914 0.433421 S\n0.177735 0.650172 0.566170 S\n0.532537 0.741908 0.850463 S\n0.258153 0.467459 0.149901 S\n0.742849 0.498529 0.866438 S\n0.501363 0.257468 0.133861 S\n0.482519 0.517598 0.000178 S\n0.777414 0.705731 0.855232 S\n0.294469 0.222375 0.144924 S\n0.106204 0.046633 0.354525 S\n0.952716 0.893584 0.645526 S\n0.663920 0.904313 0.644434 S\n0.095276 0.336157 0.355942 S\n0.865479 0.310055 0.441148 S\n0.678820 0.148942 0.565673 S\n0.505827 0.722260 0.148423 S\n0.277303 0.494260 0.851519 S\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Ag",
"Hg",
"As",
"S"
],
"chemical_system": "Ag-As-Cu-Hg-S",
"density": 5.523672412815071,
"density_atomic": 0.044802432721654364,
"volume": 3214.1111821903473,
"volume_molar": 13.441548581555747,
"formula_full": "Cu1 Ag64 Hg3 As16 S60",
"formula_reduced": "CuAg64Hg3(As4S15)4",
"formula_anonymous": "AB3C16D60E64",
"energy": -552.21430172,
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"total_magnetization": 3.4e-05,
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"updated_at": "2021-11-28T01:38:04.261000Z",
"spacegroup": 1
},
{
"id": "mp-680498",
"created_at": "2022-09-04T14:41:26.251216Z",
"structure_string": "Rb16 Ta16 P16 S96\n1.0\n18.030596 0.000000 0.000000\n0.000000 14.458827 0.000000\n0.000000 4.639172 15.471773\nRb Ta P S\n16 16 16 96\ndirect\n0.374190 0.053121 0.488903 Rb\n0.625810 0.946879 0.511097 Rb\n0.932401 0.851870 0.455423 Rb\n0.432401 0.648130 0.044577 Rb\n0.484582 0.489006 0.371212 Rb\n0.327576 0.144304 0.022782 Rb\n0.672424 0.855696 0.977218 Rb\n0.984582 0.010994 0.128788 Rb\n0.015418 0.989006 0.871212 Rb\n0.827576 0.355696 0.477218 Rb\n0.874190 0.446879 0.011097 Rb\n0.567599 0.351870 0.955423 Rb\n0.067599 0.148130 0.544577 Rb\n0.515418 0.510994 0.628788 Rb\n0.172424 0.644304 0.522782 Rb\n0.125810 0.553121 0.988903 Rb\n0.387859 0.751830 0.753766 Ta\n0.887859 0.748170 0.746234 Ta\n0.287027 0.292563 0.730632 Ta\n0.877846 0.672299 0.164465 Ta\n0.122154 0.327701 0.835535 Ta\n0.612141 0.248170 0.246234 Ta\n0.723107 0.637166 0.694809 Ta\n0.776893 0.137166 0.194809 Ta\n0.712973 0.707437 0.269368 Ta\n0.276893 0.362834 0.305191 Ta\n0.377846 0.827701 0.335535 Ta\n0.787027 0.207437 0.769368 Ta\n0.112141 0.251830 0.253766 Ta\n0.622154 0.172299 0.664465 Ta\n0.223107 0.862834 0.805191 Ta\n0.212973 0.792563 0.230632 Ta\n0.558662 0.692549 0.832313 P\n0.941338 0.192549 0.332313 P\n0.212421 0.840053 0.015352 P\n0.441338 0.307451 0.167687 P\n0.058662 0.807451 0.667687 P\n0.610370 0.251198 0.451383 P\n0.287579 0.340053 0.515352 P\n0.110370 0.248802 0.048617 P\n0.389630 0.748802 0.548617 P\n0.712421 0.659947 0.484648 P\n0.955175 0.286056 0.697823 P\n0.455175 0.213944 0.802177 P\n0.044825 0.713944 0.302177 P\n0.787579 0.159947 0.984648 P\n0.889630 0.751198 0.951383 P\n0.544825 0.786056 0.197823 P\n0.200034 0.188588 0.355894 S\n0.286205 0.862692 0.666778 S\n0.957444 0.554715 0.171017 S\n0.550629 0.280242 0.738663 S\n0.211337 0.411632 0.424936 S\n0.346578 0.646631 0.653881 S\n0.440986 0.696415 0.458184 S\n0.136278 0.742085 0.762498 S\n0.265053 0.936837 0.274453 S\n0.653422 0.353369 0.346119 S\n0.256470 0.723695 0.108011 S\n0.332457 0.424046 0.584963 S\n0.478391 0.613537 0.788545 S\n0.716461 0.314393 0.670177 S\n0.891522 0.168830 0.683768 S\n0.457444 0.945285 0.328983 S\n0.234947 0.436837 0.774453 S\n0.543027 0.171594 0.395082 S\n0.299966 0.688588 0.855894 S\n0.360336 0.295290 0.435293 S\n0.043027 0.328406 0.104918 S\n0.139664 0.795290 0.935293 S\n0.713795 0.137308 0.333222 S\n0.307940 0.831959 0.470700 S\n0.449371 0.719758 0.261337 S\n0.059014 0.196415 0.958184 S\n0.101926 0.875056 0.553412 S\n0.542556 0.054715 0.671017 S\n0.989178 0.690559 0.668839 S\n0.116504 0.676720 0.216332 S\n0.161385 0.995066 0.738448 S\n0.456973 0.828406 0.604918 S\n0.979162 0.384964 0.588462 S\n0.192060 0.331959 0.970700 S\n0.213795 0.362692 0.166778 S\n0.108478 0.831170 0.316232 S\n0.021609 0.113537 0.288545 S\n0.765053 0.563163 0.225547 S\n0.711337 0.088368 0.075064 S\n0.799966 0.811412 0.644106 S\n0.807940 0.668041 0.029300 S\n0.661385 0.504934 0.761552 S\n0.667543 0.575954 0.415037 S\n0.601926 0.624944 0.946588 S\n0.846578 0.853369 0.846119 S\n0.216461 0.185607 0.829823 S\n0.288663 0.911632 0.924936 S\n0.863722 0.257915 0.237502 S\n0.153422 0.146631 0.153881 S\n0.860336 0.204710 0.064707 S\n0.489178 0.809441 0.831161 S\n0.398074 0.375056 0.053412 S\n0.510822 0.190559 0.168839 S\n0.956973 0.671594 0.895082 S\n0.559014 0.303585 0.541816 S\n0.692060 0.168041 0.529300 S\n0.020838 0.615036 0.411538 S\n0.700034 0.311412 0.144106 S\n0.940986 0.803585 0.041816 S\n0.167543 0.924046 0.084963 S\n0.786205 0.637308 0.833222 S\n0.850143 0.574543 0.759045 S\n0.898074 0.124944 0.446588 S\n0.838615 0.004934 0.261552 S\n0.756470 0.776305 0.391989 S\n0.383496 0.176720 0.716332 S\n0.010822 0.309441 0.331161 S\n0.830088 0.600435 0.315348 S\n0.521609 0.386463 0.211455 S\n0.350143 0.925457 0.740955 S\n0.734947 0.063163 0.725547 S\n0.608478 0.668830 0.183768 S\n0.669912 0.100435 0.815348 S\n0.616504 0.823280 0.283668 S\n0.649857 0.074543 0.259045 S\n0.330088 0.899565 0.184652 S\n0.949371 0.780242 0.238663 S\n0.050629 0.219758 0.761337 S\n0.338615 0.495066 0.238448 S\n0.283539 0.685607 0.329823 S\n0.788663 0.588368 0.575064 S\n0.169912 0.399565 0.684652 S\n0.363722 0.242085 0.262498 S\n0.639664 0.704710 0.564707 S\n0.978391 0.886463 0.711455 S\n0.149857 0.425457 0.240955 S\n0.479162 0.115036 0.911538 S\n0.883496 0.323280 0.783668 S\n0.832457 0.075954 0.915037 S\n0.520838 0.884964 0.088462 S\n0.243530 0.223695 0.608011 S\n0.743530 0.276305 0.891989 S\n0.391522 0.331170 0.816232 S\n0.783539 0.814393 0.170177 S\n0.636278 0.757915 0.737502 S\n0.042556 0.445285 0.828983 S\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"P",
"S"
],
"chemical_system": "P-Rb-S-Ta",
"density": 3.2261637229286153,
"density_atomic": 0.035700908113853055,
"volume": 4033.5108434993435,
"volume_molar": 16.868312539263457,
"formula_full": "Rb16 Ta16 P16 S96",
"formula_reduced": "RbTaPS6",
"formula_anonymous": "ABCD6",
"energy": -845.8490972499999,
"energy_per_atom": -5.873952064236111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -797.56109725,
"band_gap": 1.7240000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.062000Z",
"spacegroup": 14
},
{
"id": "mp-1076750",
"created_at": "2022-09-04T14:40:07.915534Z",
"structure_string": "Sr12 Ca20 Mn28 Fe4 O80\n1.0\n-0.008281 -0.002307 10.991548\n11.156856 0.001853 -0.008538\n-5.571307 15.628240 -5.494796\nSr Ca Mn Fe O\n12 20 28 4 80\ndirect\n0.309333 0.559600 0.609569 Sr\n0.806148 0.057653 0.607894 Sr\n0.808527 0.558849 0.610217 Sr\n0.196635 0.438585 0.386971 Sr\n0.200537 0.442164 0.892507 Sr\n0.695826 0.936968 0.386167 Sr\n0.059464 0.299192 0.608901 Sr\n0.058850 0.801306 0.609732 Sr\n0.559084 0.300372 0.610516 Sr\n0.450140 0.200516 0.889997 Sr\n0.946445 0.197516 0.386307 Sr\n0.949075 0.200302 0.891287 Sr\n0.306317 0.064583 0.108419 Ca\n0.306720 0.059687 0.603612 Ca\n0.305065 0.567218 0.108914 Ca\n0.803306 0.062220 0.104915 Ca\n0.807443 0.562685 0.108399 Ca\n0.201910 0.935936 0.391872 Ca\n0.200514 0.939328 0.896874 Ca\n0.700083 0.437216 0.392110 Ca\n0.701007 0.438097 0.896669 Ca\n0.699973 0.937447 0.894283 Ca\n0.055797 0.291978 0.107076 Ca\n0.055457 0.793202 0.107058 Ca\n0.556126 0.294034 0.108044 Ca\n0.555539 0.792169 0.105904 Ca\n0.558532 0.794459 0.605163 Ca\n0.451295 0.205819 0.392220 Ca\n0.447995 0.706069 0.392853 Ca\n0.451327 0.709261 0.896084 Ca\n0.950371 0.704771 0.392199 Ca\n0.949930 0.709695 0.897527 Ca\n0.004967 0.998309 0.497869 Mn\n0.002570 0.499900 0.497278 Mn\n0.503173 0.998694 0.498319 Mn\n0.507658 0.501553 0.002799 Mn\n0.502993 0.498836 0.496299 Mn\n0.258279 0.252177 0.003501 Mn\n0.254105 0.246831 0.496859 Mn\n0.257697 0.753208 0.002437 Mn\n0.255120 0.751127 0.498202 Mn\n0.756980 0.251887 0.002960 Mn\n0.752168 0.249004 0.497009 Mn\n0.751893 0.746261 0.495873 Mn\n0.110579 0.090389 0.246186 Mn\n0.116500 0.091065 0.752490 Mn\n0.110497 0.599530 0.248242 Mn\n0.114244 0.603616 0.754727 Mn\n0.604105 0.096709 0.245930 Mn\n0.607973 0.092266 0.749327 Mn\n0.605890 0.591574 0.248158 Mn\n0.613434 0.605427 0.754971 Mn\n0.359118 0.404279 0.247086 Mn\n0.367913 0.406085 0.752869 Mn\n0.355067 0.902099 0.248652 Mn\n0.364993 0.901355 0.750617 Mn\n0.853213 0.407464 0.247746 Mn\n0.860235 0.411400 0.756364 Mn\n0.860380 0.897890 0.244507 Mn\n0.857049 0.899044 0.751491 Mn\n0.007239 0.000401 0.002641 Fe\n0.007452 0.502814 0.003896 Fe\n0.506471 0.001513 0.002152 Fe\n0.756219 0.749625 0.001195 Fe\n0.128333 0.118155 0.491806 O\n0.130376 0.123106 0.994751 O\n0.121950 0.624837 0.489765 O\n0.126295 0.628351 0.991568 O\n0.619846 0.121511 0.488560 O\n0.630528 0.122970 0.994010 O\n0.621751 0.618721 0.487413 O\n0.623995 0.618970 0.990980 O\n0.139904 0.380330 0.016261 O\n0.130773 0.376173 0.503853 O\n0.137126 0.879809 0.011288 O\n0.134094 0.878092 0.502779 O\n0.640436 0.380186 0.015153 O\n0.628949 0.375448 0.500589 O\n0.634303 0.878640 0.013092 O\n0.626612 0.871471 0.503740 O\n0.371732 0.115994 0.488046 O\n0.373156 0.120101 0.991712 O\n0.378623 0.625423 0.492310 O\n0.378126 0.627871 0.994534 O\n0.875336 0.120913 0.494080 O\n0.874748 0.119046 0.994151 O\n0.871752 0.617784 0.487434 O\n0.872191 0.615743 0.987255 O\n0.388062 0.386215 0.016241 O\n0.381720 0.375544 0.502155 O\n0.384065 0.883430 0.012599 O\n0.384182 0.881647 0.510750 O\n0.885498 0.381300 0.014482 O\n0.877762 0.378289 0.501670 O\n0.887878 0.882710 0.014152 O\n0.880862 0.873494 0.501348 O\n0.088310 0.093041 0.134688 O\n0.081698 0.076383 0.636017 O\n0.080663 0.598943 0.130773 O\n0.070612 0.583956 0.636553 O\n0.576003 0.095679 0.132502 O\n0.575648 0.081808 0.631367 O\n0.581263 0.594054 0.135664 O\n0.574829 0.587052 0.637182 O\n0.437247 0.409524 0.360792 O\n0.447021 0.414274 0.869590 O\n0.435231 0.907014 0.364441 O\n0.453751 0.912416 0.867560 O\n0.935921 0.414487 0.360354 O\n0.946451 0.411883 0.869159 O\n0.939708 0.912121 0.360500 O\n0.945677 0.910754 0.868330 O\n0.336871 0.290491 0.136042 O\n0.328271 0.297977 0.635550 O\n0.329093 0.792616 0.132670 O\n0.322771 0.798250 0.633327 O\n0.829075 0.292655 0.135466 O\n0.822590 0.310597 0.639466 O\n0.831443 0.783818 0.132466 O\n0.817876 0.800846 0.634172 O\n0.188452 0.194376 0.361066 O\n0.192054 0.204683 0.867082 O\n0.199027 0.707027 0.368898 O\n0.203630 0.712534 0.871101 O\n0.685924 0.198644 0.361182 O\n0.690442 0.209204 0.868275 O\n0.690027 0.695976 0.361572 O\n0.698922 0.715506 0.868982 O\n0.426211 0.071480 0.249353 O\n0.422949 0.065743 0.742831 O\n0.426582 0.576496 0.249148 O\n0.438892 0.579997 0.759145 O\n0.928641 0.062994 0.238786 O\n0.936866 0.059167 0.749877 O\n0.923234 0.570917 0.249422 O\n0.937433 0.578648 0.761388 O\n0.179275 0.424242 0.240322 O\n0.189535 0.440092 0.751317 O\n0.173119 0.920629 0.247585 O\n0.188895 0.927766 0.760144 O\n0.670279 0.420894 0.248231 O\n0.684348 0.437681 0.760295 O\n0.680052 0.929632 0.240027 O\n0.677277 0.921526 0.751895 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240937685528422,
"density_atomic": 0.07513777371720268,
"volume": 1916.4794600113553,
"volume_molar": 8.014797966553592,
"formula_full": "Sr12 Ca20 Mn28 Fe4 O80",
"formula_reduced": "Sr3Ca5Mn7FeO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1110.1856637,
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"energy_uncorrected": -999.4976637,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:45.385000Z",
"spacegroup": 1
},
{
"id": "mp-1099889",
"created_at": "2022-09-04T14:48:08.293019Z",
"structure_string": "Sr28 Ca4 Ti28 Mn4 O80\n1.0\n0.000612 -0.000690 11.236240\n11.367582 -0.001485 0.000523\n-5.686579 15.773797 -5.619026\nSr Ca Ti Mn O\n28 4 28 4 80\ndirect\n0.304451 0.060056 0.606843 Sr\n0.306340 0.559654 0.608926 Sr\n0.802956 0.055747 0.607674 Sr\n0.810224 0.564338 0.120333 Sr\n0.804775 0.567469 0.609528 Sr\n0.190497 0.437475 0.381822 Sr\n0.196461 0.438484 0.890158 Sr\n0.192704 0.936687 0.382503 Sr\n0.201276 0.937312 0.895271 Sr\n0.692225 0.436560 0.382836 Sr\n0.693385 0.437868 0.891939 Sr\n0.690771 0.937356 0.380219 Sr\n0.698435 0.942359 0.894004 Sr\n0.061639 0.311698 0.121671 Sr\n0.056365 0.299284 0.610033 Sr\n0.055359 0.791640 0.604001 Sr\n0.562301 0.308272 0.120810 Sr\n0.551766 0.298838 0.610862 Sr\n0.560579 0.806462 0.118880 Sr\n0.551938 0.798329 0.606412 Sr\n0.444116 0.196019 0.384287 Sr\n0.447346 0.204142 0.894875 Sr\n0.440996 0.693918 0.379067 Sr\n0.448221 0.702668 0.892702 Sr\n0.938332 0.190628 0.381148 Sr\n0.945219 0.198611 0.894118 Sr\n0.939107 0.691696 0.378451 Sr\n0.944836 0.709133 0.890694 Sr\n0.313611 0.063997 0.111934 Ca\n0.320308 0.567490 0.113017 Ca\n0.804289 0.061663 0.113117 Ca\n0.063060 0.791871 0.109912 Ca\n0.007904 0.005341 0.007710 Ti\n0.998607 0.996756 0.494392 Ti\n0.005634 0.502274 0.004618 Ti\n0.000463 0.497532 0.499600 Ti\n0.504193 0.002401 0.002955 Ti\n0.499160 0.998194 0.496169 Ti\n0.503019 0.501133 0.000701 Ti\n0.501922 0.500736 0.500659 Ti\n0.255008 0.253388 0.007880 Ti\n0.251486 0.250099 0.500341 Ti\n0.251784 0.749250 0.001096 Ti\n0.250065 0.748630 0.497582 Ti\n0.754647 0.250186 0.004854 Ti\n0.748638 0.247640 0.497202 Ti\n0.756217 0.751460 0.002720 Ti\n0.749009 0.749700 0.496014 Ti\n0.113929 0.099281 0.246144 Ti\n0.105934 0.084883 0.750689 Ti\n0.120963 0.611598 0.248962 Ti\n0.612500 0.114081 0.248563 Ti\n0.601400 0.098264 0.750756 Ti\n0.619694 0.619712 0.248521 Ti\n0.375686 0.390192 0.249565 Ti\n0.365342 0.885580 0.245992 Ti\n0.866401 0.385540 0.250067 Ti\n0.855157 0.409518 0.751375 Ti\n0.864647 0.888053 0.247247 Ti\n0.855504 0.895524 0.750879 Ti\n0.114919 0.595130 0.750657 Mn\n0.608756 0.610570 0.751861 Mn\n0.360388 0.406076 0.750934 Mn\n0.361519 0.899016 0.750550 Mn\n0.122745 0.122165 0.492932 O\n0.124437 0.121273 0.991825 O\n0.119918 0.618984 0.487819 O\n0.121109 0.622235 0.992602 O\n0.623421 0.123745 0.497302 O\n0.624573 0.122522 0.996728 O\n0.621661 0.621236 0.491650 O\n0.626397 0.625401 0.997172 O\n0.132619 0.379818 0.009890 O\n0.127269 0.374240 0.502290 O\n0.135105 0.881486 0.014328 O\n0.128352 0.877472 0.505821 O\n0.633891 0.380420 0.012695 O\n0.630564 0.378720 0.509296 O\n0.638768 0.886818 0.016552 O\n0.627015 0.877373 0.504323 O\n0.370861 0.119913 0.490474 O\n0.373073 0.121420 0.995072 O\n0.369417 0.618282 0.486020 O\n0.372783 0.620221 0.994534 O\n0.872471 0.121112 0.494989 O\n0.875455 0.121489 0.998892 O\n0.871368 0.619674 0.490574 O\n0.875068 0.621620 0.992768 O\n0.379983 0.381100 0.011196 O\n0.376039 0.375614 0.499618 O\n0.382033 0.883331 0.014181 O\n0.376148 0.876486 0.502057 O\n0.881663 0.378282 0.008367 O\n0.877486 0.377898 0.506771 O\n0.890144 0.884651 0.018265 O\n0.878196 0.877679 0.503692 O\n0.083326 0.095651 0.133363 O\n0.080014 0.091838 0.643042 O\n0.066973 0.587385 0.129654 O\n0.070309 0.582632 0.626270 O\n0.561500 0.085312 0.129521 O\n0.565738 0.079728 0.633742 O\n0.560778 0.583518 0.127923 O\n0.561011 0.581869 0.623394 O\n0.441526 0.414815 0.367250 O\n0.448674 0.417363 0.876123 O\n0.434797 0.924579 0.367885 O\n0.442514 0.916589 0.874222 O\n0.934040 0.412373 0.369080 O\n0.937827 0.398274 0.858407 O\n0.938148 0.925291 0.369154 O\n0.936425 0.922420 0.870346 O\n0.313194 0.286648 0.130700 O\n0.323077 0.296170 0.624229 O\n0.313282 0.783824 0.128713 O\n0.320770 0.794247 0.626827 O\n0.817635 0.287209 0.132187 O\n0.829817 0.292221 0.644526 O\n0.822558 0.793211 0.131137 O\n0.819995 0.805479 0.632635 O\n0.184563 0.194139 0.364205 O\n0.189900 0.200285 0.857713 O\n0.182359 0.704497 0.368355 O\n0.192388 0.709202 0.874444 O\n0.678323 0.195538 0.371876 O\n0.686870 0.196790 0.868421 O\n0.680365 0.700760 0.369608 O\n0.695977 0.715061 0.879066 O\n0.457916 0.024322 0.241213 O\n0.437369 0.071417 0.751311 O\n0.474967 0.516350 0.241525 O\n0.429479 0.575651 0.751632 O\n0.959628 0.032912 0.240642 O\n0.943529 0.053656 0.751647 O\n0.986384 0.506149 0.247660 O\n0.929573 0.551614 0.750969 O\n0.233710 0.482010 0.250669 O\n0.178602 0.426487 0.750415 O\n0.204867 0.955804 0.241053 O\n0.174828 0.936769 0.750165 O\n0.738374 0.496601 0.248989 O\n0.696262 0.444116 0.751845 O\n0.726437 0.990211 0.249771 O\n0.690991 0.952870 0.750479 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.495118423487425,
"density_atomic": 0.07147712834042573,
"volume": 2014.630460728192,
"volume_molar": 8.425269592978351,
"formula_full": "Sr28 Ca4 Ti28 Mn4 O80",
"formula_reduced": "Sr7CaTi7MnO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1172.49426159,
"energy_per_atom": -8.142321261041666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1110.86226159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9610046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.846000Z",
"spacegroup": 1
},
{
"id": "mp-765297",
"created_at": "2022-09-04T14:45:41.997486Z",
"structure_string": "Mn32 As16 H16 O80\n1.0\n13.830990 0.000000 0.000000\n0.000000 10.387185 0.000000\n0.000000 4.208352 12.280619\nMn As H O\n32 16 16 80\ndirect\n0.675420 0.027816 0.110044 Mn\n0.179759 0.041748 0.078495 Mn\n0.824580 0.027816 0.610044 Mn\n0.320241 0.041748 0.578495 Mn\n0.479484 0.193437 0.311605 Mn\n0.993618 0.216789 0.300956 Mn\n0.750526 0.287318 0.197471 Mn\n0.266530 0.299969 0.186555 Mn\n0.020516 0.193437 0.811605 Mn\n0.506382 0.216789 0.800956 Mn\n0.569631 0.526697 0.100640 Mn\n0.749474 0.287318 0.697471 Mn\n0.233470 0.299969 0.686555 Mn\n0.073498 0.548093 0.086537 Mn\n0.573498 0.451907 0.413463 Mn\n0.069631 0.473303 0.399360 Mn\n0.930369 0.526697 0.600640 Mn\n0.426502 0.548093 0.586537 Mn\n0.926502 0.451907 0.913463 Mn\n0.766530 0.700031 0.313445 Mn\n0.250526 0.712682 0.302529 Mn\n0.430369 0.473303 0.899360 Mn\n0.493618 0.783211 0.199044 Mn\n0.979484 0.806563 0.188395 Mn\n0.733470 0.700031 0.813445 Mn\n0.249474 0.712682 0.802529 Mn\n0.006382 0.783211 0.699044 Mn\n0.520516 0.806563 0.688395 Mn\n0.679759 0.958252 0.421505 Mn\n0.175420 0.972184 0.389956 Mn\n0.820241 0.958252 0.921505 Mn\n0.324580 0.972184 0.889956 Mn\n0.422425 0.113858 0.073979 As\n0.928291 0.120519 0.074802 As\n0.077575 0.113858 0.573979 As\n0.571709 0.120519 0.574802 As\n0.822155 0.379963 0.423606 As\n0.324297 0.383456 0.424938 As\n0.824297 0.616544 0.075062 As\n0.322155 0.620037 0.076394 As\n0.677845 0.379963 0.923606 As\n0.175703 0.383456 0.924938 As\n0.675703 0.616544 0.575062 As\n0.177845 0.620037 0.576394 As\n0.428291 0.879481 0.425198 As\n0.922425 0.886142 0.426021 As\n0.071709 0.879481 0.925198 As\n0.577575 0.886142 0.926021 As\n0.787585 0.034045 0.261111 H\n0.581232 0.268262 0.140750 H\n0.712415 0.034045 0.761111 H\n0.158570 0.227867 0.354123 H\n0.918768 0.268262 0.640750 H\n0.341430 0.227867 0.854123 H\n0.962099 0.466663 0.242368 H\n0.462099 0.533337 0.257632 H\n0.537901 0.466663 0.742368 H\n0.037901 0.533337 0.757632 H\n0.658570 0.772133 0.145877 H\n0.081232 0.731738 0.359250 H\n0.841430 0.772133 0.645877 H\n0.287585 0.965955 0.238889 H\n0.418768 0.731738 0.859250 H\n0.212415 0.965955 0.738889 H\n0.836783 0.009741 0.068890 O\n0.331027 0.022194 0.040372 O\n0.517835 0.005085 0.122980 O\n0.028391 0.016355 0.116682 O\n0.721055 0.066938 0.258288 O\n0.384716 0.167302 0.181267 O\n0.663217 0.009741 0.568890 O\n0.168973 0.022194 0.540372 O\n0.982165 0.005085 0.622980 O\n0.471609 0.016355 0.616682 O\n0.704274 0.251887 0.042804 O\n0.903400 0.203745 0.166325 O\n0.206474 0.254554 0.042874 O\n0.156908 0.192258 0.293041 O\n0.778945 0.066938 0.758288 O\n0.584480 0.306877 0.200005 O\n0.552399 0.238220 0.447264 O\n0.045383 0.248459 0.461418 O\n0.847967 0.309563 0.323318 O\n0.115284 0.167302 0.681267 O\n0.358572 0.320924 0.322008 O\n0.795726 0.251887 0.542804 O\n0.596600 0.203745 0.666325 O\n0.293526 0.254554 0.542874 O\n0.343092 0.192258 0.793041 O\n0.029538 0.437220 0.247094 O\n0.413971 0.516452 0.057935 O\n0.919931 0.528524 0.046551 O\n0.728092 0.508486 0.120133 O\n0.224306 0.511089 0.119909 O\n0.915520 0.306877 0.700005 O\n0.947601 0.238220 0.947264 O\n0.454617 0.248459 0.961418 O\n0.724306 0.488911 0.380091 O\n0.652033 0.309563 0.823318 O\n0.228092 0.491514 0.379867 O\n0.141428 0.320924 0.822008 O\n0.419931 0.471476 0.453449 O\n0.913971 0.483548 0.442065 O\n0.529538 0.562780 0.252906 O\n0.470462 0.437220 0.747094 O\n0.086029 0.516452 0.557935 O\n0.580069 0.528524 0.546551 O\n0.858572 0.679076 0.177992 O\n0.771908 0.508486 0.620133 O\n0.347967 0.690437 0.176682 O\n0.275694 0.511089 0.619909 O\n0.545383 0.751541 0.038582 O\n0.052399 0.761780 0.052736 O\n0.084480 0.693123 0.299995 O\n0.775694 0.488911 0.880091 O\n0.271908 0.491514 0.879867 O\n0.080069 0.471476 0.953449 O\n0.586029 0.483548 0.942065 O\n0.970462 0.562780 0.752906 O\n0.656908 0.807742 0.206959 O\n0.706474 0.745446 0.457126 O\n0.403400 0.796255 0.333675 O\n0.204274 0.748113 0.457196 O\n0.641428 0.679076 0.677992 O\n0.884716 0.832698 0.318733 O\n0.152033 0.690437 0.676682 O\n0.954617 0.751541 0.538582 O\n0.447601 0.761780 0.552736 O\n0.415520 0.693123 0.799995 O\n0.221055 0.933062 0.241712 O\n0.843092 0.807742 0.706959 O\n0.793526 0.745446 0.957126 O\n0.096600 0.796255 0.833675 O\n0.295726 0.748113 0.957196 O\n0.528391 0.983645 0.383318 O\n0.017835 0.994915 0.377020 O\n0.831027 0.977806 0.459628 O\n0.336783 0.990259 0.431110 O\n0.615284 0.832698 0.818733 O\n0.278945 0.933062 0.741712 O\n0.971609 0.983645 0.883318 O\n0.482165 0.994915 0.877020 O\n0.668973 0.977806 0.959628 O\n0.163217 0.990259 0.931110 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O",
"density": 4.002736137459675,
"density_atomic": 0.0816189682093287,
"volume": 1764.2957655465855,
"volume_molar": 7.378359334995483,
"formula_full": "Mn32 As16 H16 O80",
"formula_reduced": "Mn2AsHO5",
"formula_anonymous": "ABC2D5",
"energy": -1086.1699127000002,
"energy_per_atom": -7.542846615972223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -977.8339127,
"band_gap": 1.654,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 160.0501112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.991000Z",
"spacegroup": 14
},
{
"id": "mp-25983",
"created_at": "2022-09-04T14:46:19.976422Z",
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"updated_at": "2021-11-28T01:37:27.709000Z",
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},
{
"id": "mp-1215118",
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}
]
}