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{
"count": 146323,
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"results": [
{
"id": "mp-769073",
"created_at": "2022-09-04T14:39:07.311122Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.575212 0.000000 0.000000\n4.277303 7.433833 0.000000\n4.247924 2.460827 7.302217\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.004943 0.012178 0.990165 Na\n0.490003 0.496846 0.503762 Na\n0.839454 0.660476 0.249647 Li\n0.638647 0.645229 0.060428 Ti\n0.855222 0.861871 0.437256 Ti\n0.355631 0.356125 0.932499 Ti\n0.144179 0.144979 0.566371 Al\n0.246875 0.529946 0.256343 P\n0.965522 0.251486 0.255076 P\n0.527180 0.967655 0.256055 P\n0.454797 0.040717 0.747521 P\n0.037587 0.756549 0.753121 P\n0.757224 0.457669 0.742246 P\n0.133366 0.283669 0.078102 O\n0.501965 0.134566 0.079704 O\n0.282389 0.503419 0.078755 O\n0.066865 0.713699 0.263162 O\n0.418464 0.564227 0.236631 O\n0.216456 0.362306 0.426283 O\n0.934414 0.082369 0.265487 O\n0.785101 0.434018 0.238493 O\n0.565237 0.777505 0.238995 O\n0.631210 0.004113 0.578135 O\n0.275827 0.062243 0.732183 O\n0.999771 0.785204 0.582735 O\n0.996715 0.218435 0.425471 O\n0.720682 0.932613 0.264572 O\n0.360395 0.999191 0.424971 O\n0.436633 0.220878 0.762400 O\n0.219872 0.580186 0.763434 O\n0.061959 0.930203 0.732761 O\n0.785761 0.630375 0.568887 O\n0.579422 0.436040 0.762300 O\n0.929515 0.277208 0.731423 O\n0.719987 0.497772 0.915417 O\n0.493186 0.867705 0.919969 O\n0.868546 0.719333 0.929237 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-Na-O-P-Ti",
"density": 2.8300314246976703,
"density_atomic": 0.07948575855185933,
"volume": 465.4921922379326,
"volume_molar": 7.576377038750836,
"formula_full": "Na2 Li1 Ti3 Al1 P6 O24",
"formula_reduced": "Na2LiTi3Al(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -293.78174247,
"energy_per_atom": -7.940047093783783,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -277.29374247,
"band_gap": 2.3310000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.198000Z",
"spacegroup": 1
},
{
"id": "mp-676693",
"created_at": "2022-09-04T14:39:07.330552Z",
"structure_string": "K4 C4 N4\n1.0\n5.545340 0.000000 0.000000\n1.649035 5.491353 0.000000\n1.128224 1.070903 6.649611\nK C N\n4 4 4\ndirect\n0.240515 0.521744 0.759661 K\n0.656221 0.868940 0.726283 K\n0.310389 0.134818 0.299982 K\n0.724511 0.490139 0.250322 K\n0.779607 0.291534 0.829634 C\n0.992175 0.074757 0.905100 C\n0.026768 0.916119 0.083649 C\n0.891278 0.910257 0.294371 C\n0.915505 0.280653 0.644718 N\n0.133494 0.074450 0.714111 N\n0.233452 0.713725 0.142898 N\n0.096085 0.722864 0.349270 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"C",
"N"
],
"chemical_system": "C-K-N",
"density": 2.135949699452399,
"density_atomic": 0.05926215836193369,
"volume": 202.49009370721893,
"volume_molar": 10.16186539008719,
"formula_full": "K4 C4 N4",
"formula_reduced": "KCN",
"formula_anonymous": "ABC",
"energy": -71.82618826000001,
"energy_per_atom": -5.985515688333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.38218826,
"band_gap": 1.2299,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.341000Z",
"spacegroup": 1
},
{
"id": "mp-1047405",
"created_at": "2022-09-04T14:39:07.389209Z",
"structure_string": "Mg2 Te1 W1 O6\n1.0\n-5.608035 0.000000 0.000000\n1.672152 5.404686 0.000000\n-0.025714 -2.416739 -5.417464\nMg Te W O\n2 1 1 6\ndirect\n0.582502 0.102498 0.250786 Mg\n0.034402 0.742699 0.345152 Mg\n0.348525 0.396199 0.803587 Te\n0.043539 0.029088 0.007746 W\n0.403137 0.285738 0.078761 O\n0.803045 0.862672 0.177538 O\n0.913739 0.815955 0.686222 O\n0.927382 0.333600 0.193926 O\n0.236573 0.821447 0.065754 O\n0.380916 0.080282 0.528502 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Te",
"W",
"O"
],
"chemical_system": "Mg-O-Te-W",
"density": 4.611910942062716,
"density_atomic": 0.0609007699113157,
"volume": 164.2015366072071,
"volume_molar": 9.88844766456894,
"formula_full": "Mg2 Te1 W1 O6",
"formula_reduced": "Mg2TeWO6",
"formula_anonymous": "ABC2D6",
"energy": -70.41703136,
"energy_per_atom": -7.041703136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -61.85703136,
"band_gap": 1.6779000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.837000Z",
"spacegroup": 1
},
{
"id": "mp-776560",
"created_at": "2022-09-04T14:39:07.399780Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n12.852420 2.453147 6.718852\n-0.732225 5.298493 0.055697\n-2.034457 -2.804792 6.564727\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.026830 0.401315 0.785978 Li\n0.307560 0.266696 0.880242 Li\n0.360154 0.067993 0.451485 Li\n0.638513 0.932561 0.549463 Li\n0.693607 0.733355 0.117589 Li\n0.972749 0.597959 0.215346 Li\n0.334478 0.667991 0.668083 Mn\n0.497930 0.998936 0.999979 Mn\n0.833656 0.666806 0.666895 Mn\n0.000898 0.999491 0.002571 V\n0.166795 0.331286 0.332520 V\n0.665833 0.333541 0.333485 V\n0.148106 0.972074 0.613587 P\n0.186002 0.692748 0.049758 P\n0.518784 0.361747 0.721218 P\n0.480526 0.637470 0.280333 P\n0.813990 0.304147 0.947714 P\n0.852853 0.029619 0.387817 P\n0.093078 0.064364 0.819464 O\n0.120670 0.702727 0.489636 O\n0.116916 0.199023 0.536774 O\n0.080024 0.699581 0.035337 O\n0.237744 0.596289 0.843952 O\n0.252478 0.972349 0.629972 O\n0.212260 0.962619 0.174159 O\n0.215190 0.467789 0.129054 O\n0.414276 0.361329 0.699871 O\n0.427183 0.734560 0.486078 O\n0.451631 0.869133 0.208051 O\n0.545902 0.632154 0.843434 O\n0.453438 0.368195 0.157852 O\n0.550205 0.132249 0.792498 O\n0.574248 0.274004 0.514489 O\n0.586385 0.630688 0.297442 O\n0.784145 0.534582 0.876699 O\n0.786989 0.036076 0.823947 O\n0.747836 0.034566 0.368157 O\n0.759379 0.394731 0.154621 O\n0.919452 0.299195 0.968203 O\n0.883563 0.797942 0.457076 O\n0.880900 0.297841 0.509537 O\n0.907642 0.938028 0.180518 O\n0.047474 0.286665 0.216961 F\n0.373164 0.968638 0.892151 F\n0.283302 0.363091 0.434308 F\n0.705302 0.614224 0.542920 F\n0.628305 0.053070 0.123126 F\n0.961655 0.718563 0.789649 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1677596596193,
"density_atomic": 0.08778434544085789,
"volume": 546.7945310629283,
"volume_molar": 6.860153401789889,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -359.78671047,
"energy_per_atom": -7.495556468125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -330.42271047,
"band_gap": 0.0947,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.085000Z",
"spacegroup": 1
},
{
"id": "mp-1219128",
"created_at": "2022-09-04T14:39:07.429379Z",
"structure_string": "Sr4 Ca4 Nd2 Mn10 O30\n1.0\n5.489681 0.000000 0.000000\n-2.365570 9.072261 0.000000\n-2.630757 -2.296344 11.494542\nSr Ca Nd Mn O\n4 4 2 10 30\ndirect\n0.149198 0.350181 0.950341 Sr\n0.547260 0.948064 0.149416 Sr\n0.948790 0.551646 0.348653 Sr\n0.352406 0.150084 0.553052 Sr\n0.451122 0.047537 0.848415 Ca\n0.846100 0.651741 0.046835 Ca\n0.651645 0.847872 0.447211 Ca\n0.053215 0.451101 0.653506 Ca\n0.753143 0.749984 0.748331 Nd\n0.248665 0.249934 0.251480 Nd\n0.500636 0.500390 0.501050 Mn\n0.700536 0.300612 0.098226 Mn\n0.098533 0.898182 0.300410 Mn\n0.901919 0.101332 0.700110 Mn\n0.299590 0.699758 0.900039 Mn\n0.599819 0.398406 0.800124 Mn\n0.799642 0.198964 0.401868 Mn\n0.200235 0.800640 0.599685 Mn\n0.999142 0.999438 0.998431 Mn\n0.400756 0.602137 0.200067 Mn\n0.157479 0.348611 0.445343 O\n0.341153 0.152735 0.053431 O\n0.742982 0.752186 0.252648 O\n0.549147 0.941733 0.657320 O\n0.954688 0.555046 0.846223 O\n0.250758 0.253989 0.752049 O\n0.452062 0.055363 0.348663 O\n0.844594 0.653956 0.554475 O\n0.652465 0.848403 0.940353 O\n0.051623 0.439416 0.152410 O\n0.430937 0.582980 0.361674 O\n0.638706 0.388966 0.962594 O\n0.031155 0.984967 0.160768 O\n0.834567 0.187462 0.562315 O\n0.215519 0.783409 0.760989 O\n0.992340 0.017782 0.839700 O\n0.199751 0.826171 0.443484 O\n0.598004 0.428808 0.642954 O\n0.394306 0.626987 0.041331 O\n0.787301 0.224552 0.241677 O\n0.743779 0.232750 0.778368 O\n0.953650 0.038388 0.378800 O\n0.353703 0.635507 0.583925 O\n0.147379 0.834372 0.977316 O\n0.545417 0.434208 0.177306 O\n0.022175 0.952047 0.617406 O\n0.216576 0.749760 0.216093 O\n0.632502 0.356905 0.418719 O\n0.443817 0.563657 0.817446 O\n0.819112 0.150882 0.016973 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O-Sr",
"density": 5.30423343204501,
"density_atomic": 0.08734050288265488,
"volume": 572.4720874022995,
"volume_molar": 6.895014983015341,
"formula_full": "Sr4 Ca4 Nd2 Mn10 O30",
"formula_reduced": "Sr2Ca2NdMn5O15",
"formula_anonymous": "AB2C2D5E15",
"energy": -393.44153588,
"energy_per_atom": -7.8688307176,
"energy_above_hull": null,
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"energy_uncorrected": -356.15153588,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 31.9967006,
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"updated_at": "2021-11-28T01:34:27.737000Z",
"spacegroup": 1
},
{
"id": "mp-1173866",
"created_at": "2022-09-04T14:39:07.440181Z",
"structure_string": "Na12 S12 O30\n1.0\n5.655222 -0.083546 -0.202994\n-0.055446 5.965215 -1.646924\n-0.338545 1.128438 26.806721\nNa S O\n12 12 30\ndirect\n0.253380 0.885608 0.439388 Na\n0.276646 0.884010 0.787027 Na\n0.271518 0.886820 0.109311 Na\n0.245828 0.351265 0.013294 Na\n0.225745 0.339525 0.344142 Na\n0.206928 0.367575 0.685607 Na\n0.700946 0.154761 0.563125 Na\n0.716606 0.109522 0.229262 Na\n0.740640 0.122068 0.888069 Na\n0.750377 0.689230 0.310388 Na\n0.790705 0.665829 0.978459 Na\n0.765354 0.712951 0.660444 Na\n0.232398 0.425235 0.236106 S\n0.264402 0.443132 0.907768 S\n0.216232 0.443535 0.574542 S\n0.229575 0.806767 0.242573 S\n0.233992 0.840376 0.923109 S\n0.170259 0.845382 0.573525 S\n0.743749 0.560317 0.424083 S\n0.763414 0.554829 0.093786 S\n0.748686 0.555057 0.770867 S\n0.761426 0.156370 0.404567 S\n0.781052 0.150201 0.070588 S\n0.815938 0.187695 0.774489 S\n0.015083 0.401016 0.265570 O\n0.045475 0.392411 0.935161 O\n0.003701 0.419262 0.605841 O\n0.225793 0.841250 0.190003 O\n0.158556 0.846426 0.517973 O\n0.337175 0.891883 0.876134 O\n0.451901 0.410319 0.269738 O\n0.483790 0.424207 0.942851 O\n0.442024 0.436328 0.607283 O\n0.324839 0.030044 0.702325 O\n0.529490 0.589067 0.066958 O\n0.513197 0.588240 0.394852 O\n0.513050 0.550262 0.741801 O\n0.449590 0.900460 0.273389 O\n0.427930 0.944020 0.661365 O\n0.558377 0.142013 0.480088 O\n0.584935 0.142714 0.147006 O\n0.618523 0.106395 0.800793 O\n0.824994 0.095238 0.126978 O\n0.038237 0.204294 0.806746 O\n0.802334 0.106057 0.461400 O\n0.998448 0.113270 0.381382 O\n0.016529 0.107756 0.046538 O\n0.842112 0.061224 0.721516 O\n0.949519 0.600215 0.392625 O\n0.964978 0.600632 0.061737 O\n0.945871 0.585536 0.736347 O\n0.011712 0.887940 0.268894 O\n0.966172 0.859655 0.922511 O\n0.932272 0.887106 0.596608 O\n",
"nsites": 54,
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"elements": [
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"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 2.0717121244382213,
"density_atomic": 0.05906439575272957,
"volume": 914.2563690326837,
"volume_molar": 10.195889898224678,
"formula_full": "Na12 S12 O30",
"formula_reduced": "Na2S2O5",
"formula_anonymous": "A2B2C5",
"energy": -287.8745098,
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"updated_at": "2021-11-28T01:34:40.876000Z",
"spacegroup": 1
},
{
"id": "mp-1076196",
"created_at": "2022-09-04T14:39:07.513416Z",
"structure_string": "Ba4 Sr28 Ti24 Mn8 O80\n1.0\n-0.000817 0.007509 11.293801\n11.392560 -0.005161 -0.000865\n-5.703096 15.994837 -5.636883\nBa Sr Ti Mn O\n4 28 24 8 80\ndirect\n0.310403 0.060585 0.122093 Ba\n0.310698 0.562613 0.118889 Ba\n0.811089 0.063767 0.122496 Ba\n0.062501 0.806546 0.121626 Ba\n0.301920 0.057863 0.604967 Sr\n0.306517 0.561640 0.608690 Sr\n0.804544 0.061664 0.608336 Sr\n0.808774 0.559378 0.112757 Sr\n0.805102 0.561575 0.609753 Sr\n0.196668 0.442600 0.388623 Sr\n0.194675 0.439566 0.889464 Sr\n0.191423 0.932999 0.382553 Sr\n0.195901 0.938801 0.889737 Sr\n0.695911 0.441960 0.388004 Sr\n0.695205 0.437623 0.887333 Sr\n0.698823 0.934265 0.386163 Sr\n0.698748 0.937113 0.893817 Sr\n0.060085 0.305346 0.112205 Sr\n0.057079 0.297486 0.609139 Sr\n0.055912 0.800542 0.609296 Sr\n0.555047 0.305877 0.113602 Sr\n0.556475 0.298301 0.609263 Sr\n0.558095 0.797396 0.112029 Sr\n0.554553 0.792066 0.604227 Sr\n0.440753 0.196675 0.385733 Sr\n0.444578 0.201960 0.890268 Sr\n0.446523 0.692716 0.385270 Sr\n0.445921 0.699801 0.889413 Sr\n0.947923 0.201074 0.388386 Sr\n0.944313 0.203756 0.888085 Sr\n0.945908 0.697888 0.388537 Sr\n0.945826 0.699109 0.890516 Sr\n0.997556 0.997970 0.992767 Ti\n0.002925 0.000250 0.500491 Ti\n0.999058 0.497313 0.996803 Ti\n0.005672 0.503500 0.505559 Ti\n0.498722 0.997313 0.992749 Ti\n0.498887 0.993355 0.489949 Ti\n0.501274 0.496466 0.994863 Ti\n0.503475 0.498765 0.501523 Ti\n0.249882 0.248486 0.996570 Ti\n0.253497 0.251802 0.502607 Ti\n0.252027 0.749160 0.997804 Ti\n0.253041 0.749673 0.500549 Ti\n0.755957 0.254513 0.006706 Ti\n0.756092 0.252826 0.503548 Ti\n0.751062 0.747572 0.998503 Ti\n0.754083 0.750392 0.501372 Ti\n0.120713 0.107861 0.255537 Ti\n0.115610 0.606781 0.251096 Ti\n0.620304 0.102839 0.254254 Ti\n0.602635 0.084399 0.748778 Ti\n0.622308 0.608568 0.251108 Ti\n0.366530 0.393777 0.251943 Ti\n0.866131 0.401125 0.252862 Ti\n0.867991 0.881136 0.251863 Ti\n0.105497 0.093993 0.748734 Mn\n0.107454 0.592889 0.750395 Mn\n0.606266 0.593195 0.749395 Mn\n0.354763 0.408719 0.748500 Mn\n0.374792 0.875368 0.249616 Mn\n0.355258 0.898621 0.747778 Mn\n0.857288 0.409806 0.749219 Mn\n0.857281 0.906689 0.747889 Mn\n0.122577 0.118530 0.487553 O\n0.121464 0.123673 0.993621 O\n0.124252 0.621755 0.492342 O\n0.124866 0.624347 0.994807 O\n0.624452 0.121047 0.491501 O\n0.623308 0.124095 0.994521 O\n0.622001 0.619572 0.489196 O\n0.624936 0.622236 0.995457 O\n0.127597 0.374506 0.004289 O\n0.129786 0.376772 0.505180 O\n0.126843 0.878557 0.002904 O\n0.129169 0.875167 0.502539 O\n0.629508 0.375249 0.003790 O\n0.628850 0.373515 0.501308 O\n0.628569 0.878386 0.007850 O\n0.631141 0.879193 0.508577 O\n0.374271 0.118011 0.491082 O\n0.376158 0.122200 0.995106 O\n0.374529 0.619919 0.491446 O\n0.376518 0.621105 0.993300 O\n0.873119 0.119791 0.489646 O\n0.873758 0.123669 0.994161 O\n0.875107 0.621106 0.493288 O\n0.872561 0.620518 0.995101 O\n0.382394 0.376623 0.005421 O\n0.380365 0.378109 0.505967 O\n0.383551 0.880407 0.004098 O\n0.382335 0.880219 0.506650 O\n0.877042 0.376411 0.002315 O\n0.881063 0.379304 0.504693 O\n0.880017 0.880878 0.006645 O\n0.880036 0.879147 0.506813 O\n0.068653 0.095183 0.140415 O\n0.073228 0.079218 0.623340 O\n0.060189 0.568155 0.130233 O\n0.071517 0.580332 0.624819 O\n0.573917 0.097864 0.141777 O\n0.586694 0.097385 0.645770 O\n0.574017 0.576534 0.132599 O\n0.571656 0.578642 0.623430 O\n0.431488 0.415261 0.369648 O\n0.445079 0.418116 0.872169 O\n0.447613 0.915621 0.377112 O\n0.447251 0.922626 0.872632 O\n0.938139 0.420331 0.368476 O\n0.945776 0.422041 0.872771 O\n0.933001 0.912566 0.370868 O\n0.936238 0.920822 0.871851 O\n0.315971 0.307054 0.131516 O\n0.317534 0.291797 0.623285 O\n0.322738 0.805772 0.121164 O\n0.320473 0.795821 0.624102 O\n0.818156 0.312717 0.130772 O\n0.820401 0.297133 0.622475 O\n0.813801 0.798515 0.131355 O\n0.815541 0.793467 0.625749 O\n0.186175 0.212539 0.370733 O\n0.197025 0.202657 0.873495 O\n0.189028 0.697138 0.371134 O\n0.197352 0.705106 0.873803 O\n0.699228 0.209238 0.365751 O\n0.686222 0.197131 0.853641 O\n0.692173 0.701405 0.372353 O\n0.693632 0.705317 0.874873 O\n0.480384 0.040506 0.261899 O\n0.439302 0.067280 0.747257 O\n0.480104 0.520389 0.257881 O\n0.422851 0.576865 0.748280 O\n0.981290 0.021660 0.259386 O\n0.922973 0.074116 0.748036 O\n0.962514 0.537724 0.252364 O\n0.924407 0.578430 0.749252 O\n0.213498 0.468743 0.251352 O\n0.172558 0.422459 0.748727 O\n0.232036 0.993773 0.259947 O\n0.177208 0.926874 0.749305 O\n0.710548 0.456761 0.251746 O\n0.674675 0.426315 0.747989 O\n0.718236 0.970346 0.250103 O\n0.665442 0.934568 0.748597 O\n",
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{
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{
"id": "mp-1244979",
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{
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"structure_string": "Na1 V2 Bi3 O10\n1.0\n5.643958 0.000000 0.000000\n-0.796302 7.176219 0.000000\n-2.794478 -2.449887 6.216594\nNa V Bi O\n1 2 3 10\ndirect\n0.696821 0.623833 0.808821 Na\n0.650958 0.156855 0.853837 V\n0.345366 0.842888 0.139900 V\n0.913425 0.246818 0.479767 Bi\n0.090739 0.756180 0.533783 Bi\n0.306627 0.384127 0.212518 Bi\n0.742462 0.498115 0.456341 O\n0.249182 0.490252 0.518888 O\n0.842009 0.307412 0.783382 O\n0.165976 0.687497 0.218752 O\n0.434170 0.104756 0.298567 O\n0.550687 0.902780 0.692962 O\n0.869983 0.195977 0.124436 O\n0.144350 0.799425 0.872728 O\n0.628295 0.769902 0.168918 O\n0.368949 0.233182 0.836401 O\n",
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],
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{
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{
"id": "mp-1219362",
"created_at": "2022-09-04T14:39:07.677640Z",
"structure_string": "Sm4 Cr3 Fe31 C4\n1.0\n4.313100 2.496599 4.141727\n-4.319223 2.492911 4.150292\n-0.012517 -9.943533 8.270816\nSm Cr Fe C\n4 3 31 4\ndirect\n0.665192 0.650681 0.324907 Sm\n0.663562 0.648475 0.824617 Sm\n0.337890 0.351334 0.175383 Sm\n0.340227 0.355036 0.677994 Sm\n0.912263 0.914445 0.957107 Cr\n0.085826 0.086261 0.043558 Cr\n0.093483 0.094719 0.546916 Cr\n0.999433 0.000852 0.249057 Fe\n0.999984 0.999957 0.749621 Fe\n0.999690 0.498329 0.500768 Fe\n0.000289 0.499781 0.999711 Fe\n0.499793 0.000377 0.999372 Fe\n0.498305 0.000270 0.500242 Fe\n0.855138 0.341918 0.170797 Fe\n0.855527 0.340249 0.671513 Fe\n0.340842 0.343765 0.428028 Fe\n0.338876 0.342685 0.928574 Fe\n0.340328 0.857493 0.170750 Fe\n0.339610 0.856346 0.672071 Fe\n0.143040 0.657395 0.329314 Fe\n0.143538 0.660045 0.828425 Fe\n0.660837 0.657915 0.071670 Fe\n0.661759 0.656387 0.571759 Fe\n0.660380 0.143887 0.328672 Fe\n0.661765 0.141985 0.828345 Fe\n0.285592 0.712497 0.498702 Fe\n0.288986 0.714408 0.997836 Fe\n0.712395 0.002443 0.142045 Fe\n0.711507 0.000436 0.641976 Fe\n0.000520 0.281002 0.358505 Fe\n0.999682 0.282222 0.858825 Fe\n0.285054 0.996557 0.356208 Fe\n0.286914 0.998524 0.857527 Fe\n0.001079 0.718050 0.140266 Fe\n0.001029 0.715972 0.641096 Fe\n0.711587 0.284620 0.002093 Fe\n0.710763 0.283073 0.501651 Fe\n0.907382 0.907778 0.453907 Fe\n0.499958 0.500567 0.999824 C\n0.500052 0.500449 0.500195 C\n0.500108 0.000366 0.250053 C\n0.499815 0.000451 0.750121 C\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sm",
"Cr",
"Fe",
"C"
],
"chemical_system": "C-Cr-Fe-Sm",
"density": 7.888198456701895,
"density_atomic": 0.07865289568660909,
"volume": 533.9917829261897,
"volume_molar": 7.656604003487807,
"formula_full": "Sm4 Cr3 Fe31 C4",
"formula_reduced": "Sm4Cr3Fe31C4",
"formula_anonymous": "A3B4C4D31",
"energy": -348.17635445,
"energy_per_atom": -8.289913201190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.17635445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.8172329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.107000Z",
"spacegroup": 1
}
]
}