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=-chemical_system&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=44",
"results": [
{
"id": "mp-684749",
"created_at": "2022-09-04T14:42:42.420004Z",
"structure_string": "Zr24 S32\n1.0\n6.373144 0.035192 3.666188\n2.148447 6.009159 3.682060\n-0.003469 0.075257 29.335036\nZr S\n24 32\ndirect\n0.987864 0.000870 0.997644 Zr\n0.484859 0.002764 0.003407 Zr\n0.000000 0.500000 0.125000 Zr\n0.984332 0.016185 0.369732 Zr\n0.000000 0.000000 0.125000 Zr\n0.500000 0.500000 0.125000 Zr\n0.012136 0.999130 0.252356 Zr\n0.986000 0.534634 0.999120 Zr\n0.521875 0.005796 0.376273 Zr\n0.520909 0.460655 0.376861 Zr\n0.515141 0.997236 0.246593 Zr\n0.985842 0.995317 0.747602 Zr\n0.014158 0.004683 0.502398 Zr\n0.014000 0.465366 0.250880 Zr\n0.000000 0.000000 0.625000 Zr\n0.500000 0.500000 0.625000 Zr\n0.512857 0.990143 0.751983 Zr\n0.487143 0.009857 0.498017 Zr\n0.013823 0.469422 0.502384 Zr\n0.500000 0.000000 0.625000 Zr\n0.015668 0.983815 0.880268 Zr\n0.479091 0.539345 0.873139 Zr\n0.986177 0.530578 0.747616 Zr\n0.478125 0.994204 0.873727 Zr\n0.247265 0.255966 0.062465 S\n0.273644 0.230217 0.182234 S\n0.252320 0.744371 0.060420 S\n0.248743 0.739530 0.189938 S\n0.260980 0.236675 0.313113 S\n0.751257 0.260470 0.060062 S\n0.726356 0.769783 0.067766 S\n0.263659 0.743812 0.312972 S\n0.747680 0.255629 0.189580 S\n0.238195 0.262746 0.432917 S\n0.253808 0.749503 0.435790 S\n0.734474 0.267838 0.305513 S\n0.252767 0.252869 0.563767 S\n0.752735 0.744034 0.187535 S\n0.757664 0.241057 0.439591 S\n0.762087 0.735993 0.313988 S\n0.238596 0.255210 0.688074 S\n0.254612 0.738482 0.563355 S\n0.263336 0.741044 0.688959 S\n0.736664 0.258956 0.561041 S\n0.241295 0.259948 0.810694 S\n0.758705 0.740052 0.439306 S\n0.745388 0.261518 0.686645 S\n0.761404 0.744790 0.561926 S\n0.242336 0.758943 0.810409 S\n0.237913 0.264007 0.936012 S\n0.265526 0.732162 0.944487 S\n0.746192 0.250497 0.814210 S\n0.747233 0.747131 0.686233 S\n0.736341 0.256188 0.937028 S\n0.761805 0.737254 0.817083 S\n0.739020 0.763325 0.936887 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.76673582724221,
"density_atomic": 0.04999394894936321,
"volume": 1120.1355599398653,
"volume_molar": 12.045739307570154,
"formula_full": "Zr24 S32",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -441.74525475,
"energy_per_atom": -7.888308120535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.64925475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0720705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.974000Z",
"spacegroup": 2
},
{
"id": "mp-1215419",
"created_at": "2022-09-04T14:47:25.106925Z",
"structure_string": "Zr3 S2\n1.0\n3.869471 -2.902538 0.000000\n3.869471 2.902538 0.000000\n1.692241 0.000000 4.531429\nZr S\n3 2\ndirect\n0.161273 0.838727 0.500000 Zr\n0.500000 0.161273 0.838727 Zr\n0.838727 0.500000 0.161273 Zr\n0.334977 0.334977 0.334977 S\n0.665023 0.665023 0.665023 S\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 5.510825105564115,
"density_atomic": 0.04912191831445294,
"volume": 101.7875557707784,
"volume_molar": 12.259579769359556,
"formula_full": "Zr3 S2",
"formula_reduced": "Zr3S2",
"formula_anonymous": "A2B3",
"energy": -40.21010824,
"energy_per_atom": -8.042021647999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.20410824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.405000Z",
"spacegroup": 155
},
{
"id": "mp-1096929",
"created_at": "2022-09-04T14:44:26.749674Z",
"structure_string": "Zr64 S127\n1.0\n-7.418877 -12.849887 -0.000027\n-7.418881 12.849886 0.000031\n0.000008 -0.000052 -26.591321\nZr S\n64 127\ndirect\n0.985546 0.014455 0.989006 Zr\n0.000001 0.999998 0.749635 Zr\n1.000000 -0.000000 0.499978 Zr\n0.999964 0.000037 0.249756 Zr\n0.000934 0.256622 0.002798 Zr\n0.999999 0.250010 0.749814 Zr\n0.000002 0.250009 0.499990 Zr\n0.999968 0.249945 0.250345 Zr\n0.000934 0.494314 0.002799 Zr\n0.999997 0.499985 0.749814 Zr\n0.000003 0.499993 0.499993 Zr\n0.999968 0.500026 0.250344 Zr\n0.985547 0.721096 0.989009 Zr\n0.000001 0.750000 0.749637 Zr\n0.999998 0.749999 0.499979 Zr\n0.999966 0.749932 0.249757 Zr\n0.749920 0.749961 0.000315 Zr\n0.749929 0.749963 0.749960 Zr\n0.749991 0.749995 0.499996 Zr\n0.749888 0.749945 0.249487 Zr\n0.743379 0.999067 0.002798 Zr\n0.749989 0.000001 0.749814 Zr\n0.749991 0.999998 0.499990 Zr\n0.750055 0.000032 0.250345 Zr\n0.749999 0.250000 0.004402 Zr\n0.750000 0.249999 0.749781 Zr\n0.749999 0.250000 0.500041 Zr\n0.750000 0.250000 0.250539 Zr\n0.743380 0.494314 0.002800 Zr\n0.749988 0.499986 0.749812 Zr\n0.749990 0.499992 0.499993 Zr\n0.750057 0.500026 0.250343 Zr\n0.499426 0.500575 0.999709 Zr\n0.499983 0.500017 0.750171 Zr\n0.500002 0.499997 0.499970 Zr\n0.499993 0.500007 0.249918 Zr\n0.499424 0.748850 0.999710 Zr\n0.499982 0.749965 0.750170 Zr\n0.500002 0.750004 0.499969 Zr\n0.499992 0.749984 0.249917 Zr\n0.505686 0.999065 0.002799 Zr\n0.500015 0.000003 0.749814 Zr\n0.500007 0.999998 0.499992 Zr\n0.499974 0.000033 0.250345 Zr\n0.505686 0.256620 0.002800 Zr\n0.500014 0.250012 0.749812 Zr\n0.500007 0.250009 0.499992 Zr\n0.499975 0.249943 0.250343 Zr\n0.250038 0.250080 0.000314 Zr\n0.250037 0.250070 0.749960 Zr\n0.250004 0.250008 0.499996 Zr\n0.250055 0.250112 0.249487 Zr\n0.251150 0.500574 0.999710 Zr\n0.250035 0.500017 0.750170 Zr\n0.249997 0.499999 0.499969 Zr\n0.250016 0.500008 0.249917 Zr\n0.250039 0.749961 0.000312 Zr\n0.250035 0.749964 0.749959 Zr\n0.250004 0.749996 0.499997 Zr\n0.250056 0.749943 0.249487 Zr\n0.278904 0.014454 0.989009 Zr\n0.249999 0.999997 0.749637 Zr\n0.250000 0.000001 0.499978 Zr\n0.250069 0.000036 0.249757 Zr\n0.907694 0.092308 0.939677 S\n0.916623 0.083378 0.695334 S\n0.916658 0.083342 0.445560 S\n0.916431 0.083568 0.195635 S\n0.915063 0.332532 0.947429 S\n0.916681 0.333340 0.695398 S\n0.916639 0.333322 0.445569 S\n0.916413 0.333205 0.195997 S\n0.907696 0.565390 0.939679 S\n0.916624 0.583244 0.695334 S\n0.916656 0.583313 0.445562 S\n0.916432 0.582861 0.195634 S\n0.923775 0.836888 0.948645 S\n0.916441 0.833219 0.695378 S\n0.916663 0.833331 0.445557 S\n0.916730 0.833364 0.195049 S\n0.666549 0.833792 0.946421 S\n0.666473 0.833146 0.695594 S\n0.666677 0.833341 0.445544 S\n0.666709 0.833810 0.195429 S\n0.667467 0.084938 0.947428 S\n0.666661 0.083319 0.695398 S\n0.666678 0.083361 0.445568 S\n0.666795 0.083586 0.195997 S\n0.667468 0.332531 0.947429 S\n0.666661 0.333339 0.695396 S\n0.666679 0.333320 0.445569 S\n0.666795 0.333206 0.195997 S\n0.666549 0.582756 0.946421 S\n0.666472 0.583326 0.695593 S\n0.666675 0.583334 0.445545 S\n0.666709 0.582897 0.195428 S\n0.416667 0.583333 0.944861 S\n0.416668 0.583334 0.695702 S\n0.416668 0.583333 0.445535 S\n0.416668 0.583334 0.195447 S\n0.417246 0.833794 0.946420 S\n0.416674 0.833146 0.695594 S\n0.416665 0.833341 0.445547 S\n0.417103 0.833810 0.195428 S\n0.434609 0.092305 0.939678 S\n0.416755 0.083377 0.695333 S\n0.416687 0.083343 0.445561 S\n0.417138 0.083566 0.195634 S\n0.417245 0.333451 0.946421 S\n0.416673 0.333528 0.695593 S\n0.416666 0.333325 0.445546 S\n0.417102 0.333291 0.195428 S\n0.166207 0.333452 0.946420 S\n0.166854 0.333527 0.695594 S\n0.166660 0.333323 0.445545 S\n0.166191 0.333292 0.195429 S\n0.166206 0.582754 0.946420 S\n0.166854 0.583326 0.695594 S\n0.166659 0.583335 0.445546 S\n0.166191 0.582898 0.195428 S\n0.163111 0.836890 0.948645 S\n0.166780 0.833220 0.695379 S\n0.166670 0.833330 0.445558 S\n0.166636 0.833364 0.195049 S\n0.163112 0.076224 0.948645 S\n0.166781 0.083558 0.695379 S\n0.166669 0.083337 0.445557 S\n0.166635 0.083270 0.195049 S\n0.833532 0.916829 0.804322 S\n0.833333 0.916666 0.554418 S\n0.833631 0.916280 0.304238 S\n0.839968 0.921436 0.052212 S\n0.833294 0.166706 0.804261 S\n0.833345 0.166655 0.554436 S\n0.833510 0.166491 0.304848 S\n0.833767 0.166234 0.057044 S\n0.833294 0.416590 0.804261 S\n0.833347 0.416694 0.554438 S\n0.833510 0.417019 0.304847 S\n0.833770 0.417536 0.057046 S\n0.833532 0.666702 0.804323 S\n0.833331 0.666668 0.554419 S\n0.833628 0.667348 0.304238 S\n0.839969 0.668536 0.052214 S\n0.583481 0.666741 0.804602 S\n0.583312 0.666657 0.554414 S\n0.583609 0.666802 0.304168 S\n0.584633 0.667317 0.054843 S\n0.583480 0.916959 0.804394 S\n0.583324 0.916650 0.554418 S\n0.583151 0.916302 0.304615 S\n0.582504 0.915009 0.058684 S\n0.583409 0.166706 0.804261 S\n0.583306 0.166653 0.554438 S\n0.582981 0.166492 0.304847 S\n0.582464 0.166230 0.057045 S\n0.583480 0.416520 0.804395 S\n0.583325 0.416677 0.554420 S\n0.583151 0.416847 0.304614 S\n0.582504 0.417497 0.058685 S\n0.333259 0.416519 0.804601 S\n0.333343 0.416689 0.554413 S\n0.333197 0.416390 0.304168 S\n0.332683 0.415367 0.054844 S\n0.333261 0.666741 0.804601 S\n0.333345 0.666656 0.554413 S\n0.333196 0.666804 0.304169 S\n0.332681 0.667319 0.054844 S\n0.333298 0.916830 0.804322 S\n0.333332 0.916665 0.554419 S\n0.332651 0.916279 0.304239 S\n0.331465 0.921433 0.052213 S\n0.333299 0.166469 0.804322 S\n0.333331 0.166668 0.554419 S\n0.332652 0.166372 0.304238 S\n0.331463 0.160031 0.052214 S\n0.083170 0.166468 0.804322 S\n0.083333 0.166667 0.554418 S\n0.083720 0.166369 0.304238 S\n0.078564 0.160032 0.052212 S\n0.083042 0.416521 0.804394 S\n0.083351 0.416675 0.554419 S\n0.083698 0.416848 0.304615 S\n0.084990 0.417495 0.058685 S\n0.083171 0.666702 0.804322 S\n0.083334 0.666667 0.554419 S\n0.083721 0.667348 0.304239 S\n0.078566 0.668534 0.052213 S\n0.083333 0.916667 0.804138 S\n0.083332 0.916667 0.554410 S\n0.083333 0.916667 0.304118 S\n",
"nsites": 191,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.2459450477250322,
"density_atomic": 0.03767262471860288,
"volume": 5069.9944967116535,
"volume_molar": 15.985455765247611,
"formula_full": "Zr64 S127",
"formula_reduced": "Zr64S127",
"formula_anonymous": "A64B127",
"energy": -1420.3089685,
"energy_per_atom": -7.4361726099476435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1356.4279685,
"band_gap": 0.1021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1107984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.914000Z",
"spacegroup": 156
},
{
"id": "mp-1329763",
"created_at": "2022-09-04T14:42:07.980910Z",
"structure_string": "Zr24 S32\n1.0\n7.316870 0.000000 0.000000\n-3.643111 6.386460 0.000000\n-0.096434 -4.136488 23.970935\nZr S\n24 32\ndirect\n0.246157 0.106665 0.627356 Zr\n0.259579 0.622846 0.621593 Zr\n0.000000 0.000000 0.500000 Zr\n0.005649 0.234713 0.255268 Zr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.753843 0.893335 0.372644 Zr\n0.782875 0.642995 0.625880 Zr\n0.008343 0.781492 0.248727 Zr\n0.464378 0.237147 0.248139 Zr\n0.740421 0.377154 0.378407 Zr\n0.740520 0.348964 0.877398 Zr\n0.259480 0.651036 0.122602 Zr\n0.217125 0.357005 0.374120 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.744109 0.883950 0.873017 Zr\n0.255891 0.116050 0.126983 Zr\n0.724190 0.115397 0.122616 Zr\n0.500000 0.500000 0.000000 Zr\n0.994351 0.765287 0.744732 Zr\n0.535622 0.762853 0.751861 Zr\n0.275810 0.884603 0.877384 Zr\n0.991657 0.218508 0.751273 Zr\n0.630896 0.815625 0.562535 S\n0.844685 0.175563 0.442766 S\n0.115211 0.302952 0.564580 S\n0.369405 0.683086 0.435062 S\n0.112901 0.561994 0.311887 S\n0.630595 0.316914 0.564938 S\n0.155315 0.824437 0.557234 S\n0.619757 0.071389 0.312028 S\n0.884789 0.697048 0.435420 S\n0.378581 0.924693 0.192083 S\n0.871083 0.435682 0.189210 S\n0.128864 0.043850 0.319487 S\n0.630403 0.321938 0.061233 S\n0.369104 0.184375 0.437465 S\n0.370240 0.442496 0.185409 S\n0.613968 0.565043 0.311012 S\n0.881359 0.683029 0.936926 S\n0.115192 0.808160 0.061645 S\n0.368963 0.196258 0.936041 S\n0.631037 0.803742 0.063959 S\n0.131336 0.058324 0.814306 S\n0.868664 0.941676 0.185694 S\n0.884808 0.191840 0.938355 S\n0.118641 0.316971 0.063074 S\n0.629760 0.557504 0.814591 S\n0.386032 0.434957 0.688988 S\n0.871136 0.956150 0.680513 S\n0.128917 0.564318 0.810790 S\n0.369597 0.678062 0.938767 S\n0.380243 0.928611 0.687972 S\n0.621419 0.075307 0.807917 S\n0.887099 0.438006 0.688113 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.766736650354742,
"density_atomic": 0.0499939575822406,
"volume": 1120.1353665166314,
"volume_molar": 12.045737227530974,
"formula_full": "Zr24 S32",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -410.94764501,
"energy_per_atom": -7.338350803749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.85164501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0477223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.547000Z",
"spacegroup": 2
},
{
"id": "mp-1103820",
"created_at": "2022-09-04T14:40:39.946701Z",
"structure_string": "Zr6 S8\n1.0\n0.000000 5.390498 5.390498\n5.390498 0.000000 5.390498\n5.390498 5.390498 0.000000\nZr S\n6 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.857585 0.380805 0.380805 S\n0.380805 0.857585 0.380805 S\n0.380805 0.380805 0.857585 S\n0.380805 0.380805 0.380805 S\n0.392415 0.869195 0.869195 S\n0.869195 0.392415 0.869195 S\n0.869195 0.869195 0.392415 S\n0.869195 0.869195 0.869195 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.261034140165427,
"density_atomic": 0.044690104716411376,
"volume": 313.26845369549636,
"volume_molar": 13.47533374158444,
"formula_full": "Zr6 S8",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -106.4106337,
"energy_per_atom": -7.60075955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.3866337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.332000Z",
"spacegroup": 227
},
{
"id": "mp-1925",
"created_at": "2022-09-04T14:47:10.563036Z",
"structure_string": "Zr1 S1\n1.0\n0.000000 2.623508 2.623508\n2.623508 0.000000 2.623508\n2.623508 2.623508 0.000000\nZr S\n1 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 5.6688668086978575,
"density_atomic": 0.05537998342669354,
"volume": 36.114131428865434,
"volume_molar": 10.874219144488379,
"formula_full": "Zr1 S1",
"formula_reduced": "ZrS",
"formula_anonymous": "AB",
"energy": -15.87267105,
"energy_per_atom": -7.936335525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.36967105,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.330000Z",
"spacegroup": 225
},
{
"id": "mp-673649",
"created_at": "2022-09-04T14:39:05.428630Z",
"structure_string": "Zr23 S32\n1.0\n7.306539 0.000000 0.000000\n-0.021310 7.328382 0.000000\n-0.034014 -0.093385 20.784448\nZr S\n23 32\ndirect\n0.749814 0.749246 0.124925 Zr\n0.995979 0.496383 0.249640 Zr\n0.251501 0.251185 0.125489 Zr\n0.749364 0.250739 0.126369 Zr\n0.998376 0.002723 0.499863 Zr\n0.502294 0.005133 0.249764 Zr\n0.750867 0.752144 0.375694 Zr\n0.250588 0.749915 0.377466 Zr\n0.500489 0.497325 0.501682 Zr\n0.506542 0.498922 0.750974 Zr\n0.499872 0.501077 0.249620 Zr\n0.250912 0.250190 0.624257 Zr\n0.746838 0.252252 0.624568 Zr\n0.247930 0.248244 0.376228 Zr\n0.495406 0.996394 0.998473 Zr\n0.001277 0.991970 0.998803 Zr\n0.501061 0.001766 0.750638 Zr\n0.750999 0.750407 0.875004 Zr\n0.252772 0.748646 0.623367 Zr\n0.747169 0.748455 0.624971 Zr\n0.994898 0.498958 0.750840 Zr\n0.004959 0.506936 0.998278 Zr\n0.748684 0.251579 0.872339 Zr\n0.250597 0.749896 0.000641 S\n0.011500 0.510479 0.124372 S\n0.495364 0.504652 0.124005 S\n0.754262 0.245666 0.251720 S\n0.239606 0.240516 0.250765 S\n0.504534 0.004740 0.376895 S\n0.002672 0.998371 0.126379 S\n0.995293 0.004398 0.372619 S\n0.489291 0.989449 0.124509 S\n0.759735 0.760579 0.249974 S\n0.246512 0.753447 0.250439 S\n0.248980 0.751244 0.499619 S\n0.750470 0.750491 0.500206 S\n0.001041 0.500550 0.619863 S\n0.510684 0.489662 0.374877 S\n0.498733 0.499811 0.626010 S\n0.995282 0.496065 0.376734 S\n0.249412 0.249507 0.499444 S\n0.750602 0.249517 0.501478 S\n0.761315 0.237850 0.750170 S\n0.245586 0.246427 0.751192 S\n0.488131 0.999540 0.875308 S\n0.999046 0.000544 0.630433 S\n0.995035 0.002731 0.876109 S\n0.498486 0.999834 0.619733 S\n0.761255 0.762258 0.750648 S\n0.246667 0.752682 0.750656 S\n0.739177 0.738390 0.999402 S\n0.502251 0.499631 0.872841 S\n0.012549 0.500507 0.875178 S\n0.253875 0.253012 0.998889 S\n0.743468 0.256967 0.999640 S\n",
"nsites": 55,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.661589993811543,
"density_atomic": 0.049420187472675174,
"volume": 1112.905531376423,
"volume_molar": 12.185588659148028,
"formula_full": "Zr23 S32",
"formula_reduced": "Zr23S32",
"formula_anonymous": "A23B32",
"energy": -429.90724375,
"energy_per_atom": -7.816495340909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.81124375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0279221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.541000Z",
"spacegroup": 1
},
{
"id": "mp-1197374",
"created_at": "2022-09-04T14:41:24.801920Z",
"structure_string": "Zr24 S12\n1.0\n3.571626 0.000000 0.000000\n0.000000 12.403726 0.000000\n0.000000 0.000000 15.329950\nZr S\n24 12\ndirect\n0.500000 0.657722 0.477994 Zr\n0.500000 0.342278 0.522006 Zr\n0.000000 0.842278 0.977994 Zr\n0.000000 0.157722 0.022006 Zr\n0.500000 0.581456 0.250064 Zr\n0.500000 0.418544 0.749936 Zr\n0.000000 0.918544 0.750064 Zr\n0.000000 0.081456 0.249936 Zr\n0.500000 0.090451 0.418156 Zr\n0.500000 0.909549 0.581844 Zr\n0.000000 0.409549 0.918156 Zr\n0.000000 0.590451 0.081844 Zr\n0.500000 0.970248 0.109962 Zr\n0.500000 0.029752 0.890038 Zr\n0.000000 0.529752 0.609962 Zr\n0.000000 0.470248 0.390038 Zr\n0.500000 0.306057 0.292443 Zr\n0.500000 0.693943 0.707557 Zr\n0.000000 0.193943 0.792443 Zr\n0.000000 0.806057 0.207557 Zr\n0.500000 0.378756 0.080261 Zr\n0.500000 0.621244 0.919739 Zr\n0.000000 0.121244 0.580261 Zr\n0.000000 0.878756 0.419739 Zr\n0.500000 0.929816 0.292800 S\n0.500000 0.070184 0.707200 S\n0.000000 0.570184 0.792800 S\n0.000000 0.429816 0.207200 S\n0.500000 0.749189 0.085016 S\n0.500000 0.250811 0.914984 S\n0.000000 0.750811 0.585016 S\n0.000000 0.249189 0.414984 S\n0.500000 0.185009 0.149965 S\n0.500000 0.814991 0.850035 S\n0.000000 0.314991 0.649965 S\n0.000000 0.685009 0.350035 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 6.293975990797984,
"density_atomic": 0.05300826901364178,
"volume": 679.1393242955232,
"volume_molar": 11.360757240441469,
"formula_full": "Zr24 S12",
"formula_reduced": "Zr2S",
"formula_anonymous": "AB2",
"energy": -300.3078048,
"energy_per_atom": -8.341883466666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.2718048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.521000Z",
"spacegroup": 58
},
{
"id": "mp-9921",
"created_at": "2022-09-04T14:41:00.773517Z",
"structure_string": "Zr2 S6\n1.0\n3.658647 0.000000 0.000000\n0.000000 5.201951 0.000000\n0.000000 1.142591 9.683368\nZr S\n2 6\ndirect\n0.250000 0.718427 0.643309 Zr\n0.750000 0.281573 0.356691 Zr\n0.250000 0.117284 0.193771 S\n0.750000 0.882716 0.806229 S\n0.750000 0.761088 0.449361 S\n0.250000 0.238912 0.550639 S\n0.750000 0.483746 0.807234 S\n0.250000 0.516254 0.192766 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.3773767276362507,
"density_atomic": 0.043408700420773605,
"volume": 184.2948515494265,
"volume_molar": 13.87311921717438,
"formula_full": "Zr2 S6",
"formula_reduced": "ZrS3",
"formula_anonymous": "AB3",
"energy": -54.51765566,
"energy_per_atom": -6.8147069575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.49965566,
"band_gap": 1.1132999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.242000Z",
"spacegroup": 11
},
{
"id": "mp-684711",
"created_at": "2022-09-04T14:47:42.177920Z",
"structure_string": "Zr15 S20\n1.0\n1.784127 30.599044 0.000000\n-1.784127 30.599044 0.000000\n0.000000 0.066904 6.369644\nZr S\n15 20\ndirect\n0.349965 0.349965 0.934948 Zr\n0.750505 0.750505 0.718106 Zr\n0.150448 0.150448 0.539188 Zr\n0.050346 0.050346 0.846737 Zr\n0.549954 0.549954 0.353281 Zr\n0.450046 0.450046 0.646719 Zr\n0.949654 0.949654 0.153263 Zr\n0.400672 0.400672 0.297023 Zr\n0.849552 0.849552 0.460812 Zr\n0.249495 0.249495 0.281894 Zr\n0.699973 0.699973 0.408383 Zr\n0.650035 0.650035 0.065052 Zr\n0.599328 0.599328 0.702977 Zr\n0.500000 0.500000 0.000000 Zr\n0.300027 0.300027 0.591617 Zr\n0.076502 0.076502 0.504725 S\n0.475519 0.475519 0.326549 S\n0.375954 0.375954 0.622579 S\n0.875891 0.875891 0.110874 S\n0.777922 0.777922 0.390967 S\n0.273548 0.273548 0.915487 S\n0.726452 0.726452 0.084513 S\n0.177290 0.177290 0.205516 S\n0.674652 0.674652 0.731079 S\n0.124109 0.124109 0.889126 S\n0.575405 0.575405 0.030914 S\n0.023829 0.023829 0.190460 S\n0.524481 0.524481 0.673451 S\n0.976171 0.976171 0.809540 S\n0.424595 0.424595 0.969086 S\n0.923498 0.923498 0.495275 S\n0.822710 0.822710 0.794484 S\n0.325348 0.325348 0.268921 S\n0.222078 0.222078 0.609033 S\n0.624046 0.624046 0.377421 S\n",
"nsites": 35,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.798360863709186,
"density_atomic": 0.05032563514216959,
"volume": 695.470606602882,
"volume_molar": 11.966348249728973,
"formula_full": "Zr15 S20",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -252.17406393,
"energy_per_atom": -7.204973255142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.11406393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6627696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.569000Z",
"spacegroup": 12
},
{
"id": "mp-1215543",
"created_at": "2022-09-04T14:40:21.372194Z",
"structure_string": "Zr3 S4\n1.0\n3.672248 -5.116990 0.000000\n3.672248 5.116990 0.000000\n0.000000 0.000000 3.691930\nZr S\n3 4\ndirect\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.255612 0.255612 0.500000 S\n0.744388 0.744388 0.500000 S\n0.738791 0.261209 0.000000 S\n0.261209 0.738791 0.000000 S\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 4.810294396736151,
"density_atomic": 0.05045079509702299,
"volume": 138.7490521514706,
"volume_molar": 11.936661748181956,
"formula_full": "Zr3 S4",
"formula_reduced": "Zr3S4",
"formula_anonymous": "A3B4",
"energy": -55.14976069,
"energy_per_atom": -7.878537241428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.13776069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.276000Z",
"spacegroup": 65
},
{
"id": "mp-1215375",
"created_at": "2022-09-04T14:41:17.713040Z",
"structure_string": "Zr5 S8\n1.0\n0.000000 5.295983 5.295983\n5.295983 0.000000 5.295983\n5.295983 5.295983 0.000000\nZr S\n5 8\ndirect\n0.077616 0.640795 0.640795 Zr\n0.640795 0.077616 0.640795 Zr\n0.640795 0.640795 0.077616 Zr\n0.640795 0.640795 0.640795 Zr\n0.250000 0.250000 0.250000 Zr\n0.847479 0.384174 0.384174 S\n0.384174 0.847479 0.384174 S\n0.384174 0.384174 0.847479 S\n0.384174 0.384174 0.384174 S\n0.362363 0.879212 0.879212 S\n0.879212 0.362363 0.879212 S\n0.879212 0.879212 0.362363 S\n0.879212 0.879212 0.879212 S\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 3.983359927701746,
"density_atomic": 0.04375962680715251,
"volume": 297.0774878243512,
"volume_molar": 13.761864986964838,
"formula_full": "Zr5 S8",
"formula_reduced": "Zr5S8",
"formula_anonymous": "A5B8",
"energy": -98.74775671,
"energy_per_atom": -7.595981285384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.72375671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.227895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.739000Z",
"spacegroup": 216
}
]
}