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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=144",
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"results": [
{
"id": "mp-754428",
"created_at": "2022-09-04T14:40:23.647649Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n-0.000809 -0.009269 5.211477\n9.028555 6.859408 0.012642\n-8.928943 6.726354 -0.036584\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.754580 0.159159 0.075586 Na\n0.754596 0.659212 0.575692 Na\n0.251357 0.378795 0.123505 Na\n0.251324 0.878817 0.623574 Na\n0.754064 0.621994 0.881774 Na\n0.754116 0.121940 0.381676 Na\n0.751861 0.868997 0.127932 Na\n0.751822 0.369074 0.627939 Na\n0.242771 0.839100 0.920821 Na\n0.242783 0.339095 0.420792 Na\n0.212468 0.158955 0.872252 Li\n0.212505 0.658974 0.372231 Li\n0.779023 0.055379 0.699210 Mn\n0.223942 0.944167 0.305414 Mn\n0.779197 0.555239 0.199484 Mn\n0.223749 0.444326 0.805254 Mn\n0.708273 0.329094 0.918652 P\n0.708553 0.828892 0.418702 P\n0.300150 0.668939 0.086776 P\n0.300079 0.168959 0.586695 P\n0.734376 0.403508 0.344860 C\n0.734369 0.903574 0.844813 C\n0.261355 0.592489 0.646598 C\n0.261330 0.092492 0.146629 C\n0.279152 0.158989 0.069105 O\n0.279179 0.658994 0.569117 O\n0.961242 0.431427 0.312552 O\n0.961210 0.931463 0.812550 O\n0.532928 0.450701 0.306078 O\n0.532861 0.950709 0.806017 O\n0.821376 0.197206 0.875730 O\n0.821718 0.696932 0.376187 O\n0.774043 0.378029 0.059075 O\n0.774048 0.878057 0.559110 O\n0.408742 0.324178 0.901311 O\n0.409049 0.823935 0.401251 O\n0.182581 0.595191 0.172163 O\n0.182765 0.095168 0.672069 O\n0.820551 0.411800 0.841486 O\n0.820990 0.911481 0.341511 O\n0.599007 0.661730 0.094401 O\n0.598975 0.161813 0.594305 O\n0.214930 0.617387 0.948691 O\n0.214814 0.117358 0.448638 O\n0.216861 0.806165 0.127163 O\n0.216486 0.306132 0.627076 O\n0.467302 0.554767 0.692395 O\n0.467317 0.054844 0.192430 O\n0.037897 0.561613 0.680917 O\n0.037899 0.061614 0.180915 O\n0.708710 0.830585 0.915439 O\n0.708725 0.330564 0.415449 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.830240027702322,
"density_atomic": 0.08180266835084687,
"volume": 635.6760854911851,
"volume_molar": 7.361790124218674,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -374.09503936,
"energy_per_atom": -7.194135372307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -348.18703936,
"band_gap": 3.0618,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.322000Z",
"spacegroup": 1
},
{
"id": "mp-530316",
"created_at": "2022-09-04T14:40:23.676881Z",
"structure_string": "Dy16 Ti8 O40\n1.0\n-7.255053 0.000000 0.000000\n3.619665 6.568541 0.000000\n-0.063000 -0.580695 -17.720764\nDy Ti O\n16 8 40\ndirect\n0.984709 0.467763 0.001029 Dy\n0.337461 0.694222 0.656299 Dy\n0.153705 0.818668 0.827346 Dy\n0.538668 0.548874 0.000005 Dy\n0.305535 0.162840 0.669226 Dy\n0.611340 0.289057 0.844783 Dy\n0.484847 0.008700 0.494868 Dy\n0.674978 0.843575 0.841577 Dy\n0.485777 0.491239 0.479433 Dy\n0.840556 0.204991 0.682070 Dy\n0.004985 0.020615 0.495411 Dy\n0.810183 0.620120 0.172026 Dy\n0.006707 0.531286 0.498370 Dy\n0.316561 0.143375 0.149422 Dy\n0.145305 0.807354 0.327357 Dy\n0.304541 0.623449 0.174619 Dy\n0.988197 0.983155 0.997378 Ti\n0.483282 0.973745 0.004010 Ti\n0.168367 0.344191 0.836312 Ti\n0.826671 0.651617 0.662639 Ti\n0.655185 0.314320 0.335779 Ti\n0.834844 0.164749 0.168800 Ti\n0.661959 0.829777 0.325573 Ti\n0.144442 0.318296 0.335408 Ti\n0.463589 0.513373 0.871881 O\n0.099093 0.240699 0.950472 O\n0.274348 0.148263 0.803667 O\n0.690480 0.897483 0.976172 O\n0.455665 0.955713 0.881476 O\n0.690954 0.334623 0.450302 O\n0.672590 0.407179 0.717775 O\n0.515714 0.026833 0.631850 O\n0.113333 0.816121 0.702441 O\n0.646718 0.309717 0.966996 O\n0.666914 0.765611 0.713356 O\n0.672397 0.842744 0.434621 O\n0.061992 0.520265 0.874028 O\n0.844505 0.162658 0.805778 O\n0.983849 0.486939 0.618835 O\n0.774266 0.658022 0.561881 O\n0.976595 0.088563 0.096452 O\n0.996113 0.040352 0.341972 O\n0.772698 0.654089 0.303850 O\n0.929395 0.823776 0.897977 O\n0.209858 0.419151 0.733686 O\n0.124918 0.331234 0.450299 O\n0.992842 0.070367 0.616643 O\n0.973130 0.448535 0.128893 O\n0.163393 0.838548 0.202879 O\n0.969842 0.453881 0.339188 O\n0.349934 0.205921 0.542685 O\n0.415490 0.347505 0.356021 O\n0.154239 0.842731 0.452979 O\n0.124687 0.288522 0.224031 O\n0.322282 0.694482 0.033548 O\n0.356600 0.678380 0.537990 O\n0.521838 0.036168 0.347220 O\n0.593258 0.080554 0.098674 O\n0.368101 0.655196 0.303109 O\n0.259776 0.029469 0.025805 O\n0.698643 0.906657 0.216330 O\n0.479754 0.475701 0.122551 O\n0.866858 0.694041 0.044257 O\n0.651214 0.287289 0.225021 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 7.123852788830992,
"density_atomic": 0.07578583285522258,
"volume": 844.4850124199645,
"volume_molar": 7.946261897661523,
"formula_full": "Dy16 Ti8 O40",
"formula_reduced": "Dy2TiO5",
"formula_anonymous": "AB2C5",
"energy": -576.78683933,
"energy_per_atom": -9.01229436453125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -549.30683933,
"band_gap": 2.5157000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0006942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.938000Z",
"spacegroup": 1
},
{
"id": "mp-1074917",
"created_at": "2022-09-04T14:40:23.591397Z",
"structure_string": "Mg14 Si8\n1.0\n5.172516 0.000000 0.000000\n1.236030 6.081942 0.000000\n2.485593 1.055217 14.160172\nMg Si\n14 8\ndirect\n0.368161 0.907766 0.903449 Mg\n0.310905 0.515379 0.637571 Mg\n0.903858 0.317206 0.524416 Mg\n0.625462 0.072434 0.701512 Mg\n0.310363 0.421705 0.852524 Mg\n0.930630 0.809536 0.315721 Mg\n0.897275 0.313875 0.296100 Mg\n0.827272 0.790579 0.545042 Mg\n0.870219 0.681175 0.003679 Mg\n0.797040 0.196534 0.942133 Mg\n0.250110 0.248615 0.079659 Mg\n0.295296 0.750963 0.124672 Mg\n0.419773 0.672720 0.425975 Mg\n0.476746 0.169282 0.441747 Mg\n0.740342 0.967164 0.139776 Si\n0.096328 0.131789 0.751907 Si\n0.782065 0.481262 0.723893 Si\n0.371371 0.433290 0.276843 Si\n0.700398 0.367260 0.128530 Si\n0.905611 0.778827 0.814642 Si\n0.245063 0.957895 0.597766 Si\n0.375617 0.014653 0.276135 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1059571957467296,
"density_atomic": 0.04938670312582929,
"volume": 445.4640339920561,
"volume_molar": 12.193850528261756,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.42641746,
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"energy_above_hull": null,
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"energy_uncorrected": -63.99441746,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.351000Z",
"spacegroup": 1
},
{
"id": "mp-974002",
"created_at": "2022-09-04T14:40:27.363281Z",
"structure_string": "O2 F6\n1.0\n2.933807 0.000000 0.000000\n0.090500 6.307259 0.000000\n0.104203 3.096615 5.547429\nO F\n2 6\ndirect\n0.006678 0.351747 0.320991 O\n0.940498 0.572987 0.744295 O\n0.626092 0.204649 0.167509 F\n0.795458 0.233002 0.551490 F\n0.870850 0.600681 0.218679 F\n0.333329 0.838228 0.746230 F\n0.246428 0.833740 0.443915 F\n0.180671 0.364967 0.806892 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"O",
"F"
],
"chemical_system": "F-O",
"density": 2.361597743424292,
"density_atomic": 0.0779338316198857,
"volume": 102.65118285238667,
"volume_molar": 7.727248403969636,
"formula_full": "O2 F6",
"formula_reduced": "OF3",
"formula_anonymous": "AB3",
"energy": -22.63742761,
"energy_per_atom": -2.82967845125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -18.49142761,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.794000Z",
"spacegroup": 1
},
{
"id": "mp-807825",
"created_at": "2022-09-04T14:40:23.697754Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.764318 0.000000 0.000000\n-1.918193 9.085798 0.000000\n-1.918680 -4.655413 7.817161\nLi V P H O\n2 4 8 4 32\ndirect\n0.357285 0.722265 0.907875 Li\n0.852753 0.580130 0.290310 Li\n0.499735 0.265286 0.745508 V\n0.990081 0.499780 0.000734 V\n0.003335 0.986902 0.504975 V\n0.487921 0.753071 0.248764 V\n0.268859 0.963522 0.392454 P\n0.265242 0.455908 0.893967 P\n0.231670 0.333462 0.510217 P\n0.229050 0.858880 0.997823 P\n0.766854 0.649819 0.497817 P\n0.763332 0.161637 0.992067 P\n0.732828 0.044579 0.602413 P\n0.732926 0.556849 0.102739 P\n0.510424 0.772907 0.735207 H\n0.492547 0.235307 0.259304 H\n0.989021 0.501577 0.507888 H\n0.999730 0.000476 0.999650 H\n0.052052 0.011521 0.937509 O\n0.340076 0.078631 0.872416 O\n0.629952 0.363888 0.816376 O\n0.681263 0.888796 0.946297 O\n0.158174 0.513250 0.930923 O\n0.159338 0.018037 0.428598 O\n0.317405 0.635569 0.541581 O\n0.362079 0.144837 0.684409 O\n0.439566 0.583840 0.868130 O\n0.443773 0.097246 0.361099 O\n0.656159 0.435719 0.623083 O\n0.818308 0.859802 0.466943 O\n0.824291 0.354182 0.978352 O\n0.056587 0.516520 0.429881 O\n0.131077 0.577264 0.745042 O\n0.131955 0.118729 0.228385 O\n0.863852 0.898010 0.763716 O\n0.863266 0.412771 0.262029 O\n0.942988 0.468764 0.574333 O\n0.184212 0.135891 0.531099 O\n0.183108 0.667694 0.010988 O\n0.352418 0.548642 0.386408 O\n0.553152 0.922596 0.628983 O\n0.558529 0.429576 0.125578 O\n0.633739 0.828997 0.325424 O\n0.684040 0.384922 0.438829 O\n0.844342 0.980509 0.572273 O\n0.853565 0.497803 0.070363 O\n0.324960 0.110321 0.059351 O\n0.366749 0.666675 0.173970 O\n0.659894 0.932004 0.124951 O\n0.939394 0.983425 0.067927 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.95530371013981,
"density_atomic": 0.09066810862248038,
"volume": 551.4618178282251,
"volume_molar": 6.641961381454099,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -53.8420708,
"energy_per_atom": -1.076841416,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:48.022000Z",
"spacegroup": 1
},
{
"id": "mp-1175794",
"created_at": "2022-09-04T14:40:23.767865Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.006531 0.000000 0.000000\n-1.691590 7.541561 0.000000\n-1.565886 -1.440748 7.468596\nLi Mn Co O\n9 2 5 16\ndirect\n0.501068 0.751589 0.760223 Li\n0.004465 0.374283 0.123355 Li\n0.498990 0.999540 0.488168 Li\n0.998733 0.877543 0.623552 Li\n0.499521 0.507727 0.002605 Li\n0.982121 0.117226 0.367594 Li\n0.016725 0.629928 0.884902 Li\n0.501970 0.239888 0.248272 Li\n0.504491 0.874558 0.127572 Li\n0.003029 0.996728 0.006748 Mn\n0.497271 0.632849 0.366598 Mn\n0.998572 0.249234 0.750735 Co\n0.996626 0.498446 0.500119 Co\n0.502269 0.114259 0.884783 Co\n0.999971 0.752331 0.247711 Co\n0.494187 0.372981 0.624860 Co\n0.785153 0.762235 0.013162 O\n0.253833 0.397766 0.384013 O\n0.770178 0.002675 0.771826 O\n0.248919 0.890962 0.878038 O\n0.748457 0.520741 0.257116 O\n0.245656 0.144791 0.639082 O\n0.252796 0.631444 0.145699 O\n0.747167 0.255252 0.504500 O\n0.245038 0.743853 0.478133 O\n0.753650 0.357143 0.857329 O\n0.220616 0.987847 0.237023 O\n0.748918 0.855149 0.369853 O\n0.241312 0.496298 0.741650 O\n0.764178 0.120289 0.112935 O\n0.729628 0.611593 0.602748 O\n0.244492 0.232850 0.999092 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.257465616185175,
"density_atomic": 0.11347830828702431,
"volume": 281.9922193328912,
"volume_molar": 5.306865118898324,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.76426055,
"energy_per_atom": -6.5551331421875,
"energy_above_hull": null,
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"energy_uncorrected": -187.24626055,
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"updated_at": "2021-11-28T01:34:52.188000Z",
"spacegroup": 1
},
{
"id": "mp-1247697",
"created_at": "2022-09-04T14:40:23.860218Z",
"structure_string": "Ca32 Mn28 Al4 O94\n1.0\n10.816324 0.000544 -0.037121\n0.000759 15.080975 0.000675\n-0.036703 0.000474 10.670971\nCa Mn Al O\n32 28 4 94\ndirect\n0.022272 0.125288 0.497333 Ca\n0.020617 0.120370 0.992549 Ca\n0.023966 0.625204 0.494926 Ca\n0.023530 0.625080 0.996344 Ca\n0.525407 0.128390 0.497070 Ca\n0.525017 0.125373 0.995976 Ca\n0.523091 0.624452 0.495432 Ca\n0.521911 0.624963 0.996798 Ca\n0.477551 0.376154 0.005581 Ca\n0.476480 0.374532 0.504510 Ca\n0.476121 0.874305 0.002263 Ca\n0.479466 0.870778 0.506745 Ca\n0.974301 0.378201 0.002125 Ca\n0.978568 0.375387 0.503311 Ca\n0.977062 0.874673 0.005313 Ca\n0.974589 0.874961 0.503816 Ca\n0.234342 0.378396 0.251012 Ca\n0.227544 0.375182 0.747216 Ca\n0.228244 0.875681 0.245971 Ca\n0.229018 0.875937 0.747922 Ca\n0.726284 0.373116 0.243963 Ca\n0.727240 0.374638 0.745702 Ca\n0.729772 0.873748 0.245631 Ca\n0.726762 0.875427 0.744972 Ca\n0.264976 0.128269 0.249368 Ca\n0.270938 0.125935 0.750451 Ca\n0.273120 0.625309 0.254132 Ca\n0.272542 0.625176 0.754396 Ca\n0.770698 0.121884 0.255803 Ca\n0.773045 0.124948 0.754775 Ca\n0.773255 0.624937 0.254684 Ca\n0.772820 0.625209 0.754586 Ca\n0.003824 0.002927 0.249849 Mn\n0.997274 0.998722 0.750965 Mn\n0.000411 0.498280 0.249297 Mn\n0.000064 0.500116 0.749281 Mn\n0.498284 0.000216 0.748092 Mn\n0.500661 0.500511 0.250057 Mn\n0.500160 0.499536 0.749990 Mn\n0.250540 0.002344 0.003386 Mn\n0.249265 0.498134 0.999739 Mn\n0.250376 0.500400 0.500737 Mn\n0.750933 0.999160 0.997459 Mn\n0.747666 0.000216 0.498660 Mn\n0.749536 0.500388 0.999755 Mn\n0.750405 0.499365 0.499677 Mn\n0.249399 0.248055 0.497692 Mn\n0.249814 0.750100 0.000251 Mn\n0.250667 0.752452 0.499059 Mn\n0.752258 0.249619 0.001668 Mn\n0.749393 0.249824 0.502694 Mn\n0.749784 0.750083 0.000030 Mn\n0.750431 0.749596 0.500133 Mn\n0.001462 0.249492 0.752103 Mn\n0.000639 0.750513 0.249939 Mn\n0.000116 0.750283 0.749945 Mn\n0.496512 0.248357 0.249501 Mn\n0.502597 0.249262 0.749034 Mn\n0.499458 0.752924 0.251044 Mn\n0.500030 0.749593 0.750518 Mn\n0.513869 0.998832 0.230036 Al\n0.230198 0.996151 0.513312 Al\n0.269559 0.246525 0.985607 Al\n0.985077 0.249000 0.269557 Al\n0.105196 0.267586 0.603959 O\n0.103844 0.770281 0.102886 O\n0.104466 0.771601 0.602655 O\n0.603958 0.268622 0.104038 O\n0.602982 0.269663 0.601851 O\n0.604180 0.771732 0.103877 O\n0.605355 0.768983 0.604598 O\n0.394944 0.229441 0.396099 O\n0.401696 0.229668 0.890715 O\n0.396254 0.730768 0.397208 O\n0.395869 0.729801 0.897052 O\n0.890492 0.229583 0.402746 O\n0.897573 0.229745 0.898530 O\n0.895811 0.729712 0.396752 O\n0.895878 0.729241 0.896975 O\n0.141189 0.233067 0.349794 O\n0.141515 0.231397 0.865117 O\n0.146473 0.730219 0.352771 O\n0.146431 0.729774 0.852959 O\n0.645658 0.229350 0.352294 O\n0.649146 0.229520 0.852593 O\n0.645778 0.730582 0.353742 O\n0.645764 0.729293 0.853582 O\n0.348985 0.268195 0.142464 O\n0.353231 0.269426 0.646580 O\n0.353603 0.770806 0.147292 O\n0.354444 0.771218 0.647003 O\n0.867277 0.270324 0.141454 O\n0.854013 0.271059 0.649154 O\n0.853968 0.770488 0.146925 O\n0.854344 0.770785 0.647038 O\n0.354961 0.480151 0.146158 O\n0.353840 0.479445 0.647625 O\n0.357457 0.983288 0.151313 O\n0.358178 0.981636 0.634290 O\n0.853323 0.479134 0.146902 O\n0.853876 0.479223 0.646881 O\n0.855325 0.980823 0.147029 O\n0.851135 0.979521 0.646898 O\n0.150435 0.019046 0.357053 O\n0.146028 0.020545 0.853775 O\n0.146361 0.519761 0.353244 O\n0.146088 0.520154 0.852618 O\n0.632491 0.020480 0.358535 O\n0.645624 0.020866 0.850736 O\n0.646287 0.520504 0.352858 O\n0.646078 0.520973 0.853095 O\n0.395019 0.021266 0.896277 O\n0.395627 0.520067 0.396654 O\n0.395264 0.518007 0.897217 O\n0.894622 0.022137 0.395214 O\n0.894986 0.019277 0.895835 O\n0.897261 0.518112 0.396771 O\n0.896657 0.519342 0.897766 O\n0.103832 0.479207 0.102895 O\n0.104164 0.479596 0.603133 O\n0.104959 0.980933 0.103785 O\n0.098363 0.979939 0.609199 O\n0.604305 0.479565 0.103346 O\n0.604049 0.479602 0.602976 O\n0.609580 0.979773 0.097403 O\n0.602449 0.979346 0.601462 O\n0.015093 0.370716 0.276939 O\n0.010120 0.375251 0.788911 O\n0.010191 0.876020 0.289487 O\n0.009924 0.874357 0.791543 O\n0.508125 0.374395 0.288743 O\n0.510199 0.374837 0.789875 O\n0.505871 0.880301 0.288228 O\n0.509261 0.875042 0.788695 O\n0.484402 0.120767 0.222436 O\n0.490435 0.124829 0.708930 O\n0.490586 0.626132 0.211371 O\n0.489520 0.624740 0.710595 O\n0.995935 0.130420 0.211837 O\n0.990671 0.124875 0.711526 O\n0.990340 0.624348 0.211001 O\n0.989768 0.625057 0.709982 O\n0.237514 0.129877 0.036666 O\n0.250698 0.120340 0.527788 O\n0.240449 0.624291 0.039018 O\n0.240772 0.626036 0.539197 O\n0.740602 0.125067 0.040326 O\n0.738760 0.124891 0.541267 O\n0.739920 0.625263 0.039875 O\n0.740805 0.624813 0.539308 O\n0.259788 0.374630 0.462641 O\n0.248240 0.370400 0.970681 O\n0.261850 0.879589 0.462023 O\n0.260024 0.876036 0.962511 O\n0.760112 0.374960 0.460065 O\n0.758902 0.375265 0.960809 O\n0.759355 0.875266 0.459726 O\n0.761587 0.874543 0.958628 O\n",
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],
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"formula_full": "Ca32 Mn28 Al4 O94",
"formula_reduced": "Ca16Mn14Al2O47",
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{
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"structure_string": "Ca3 Ni2 W2 O12\n1.0\n5.453759 0.000000 0.000000\n0.122203 5.547516 0.000000\n0.009277 0.021101 7.681071\nCa Ni W O\n3 2 2 12\ndirect\n0.994744 0.954984 0.750085 Ca\n0.514770 0.446831 0.748106 Ca\n0.008983 0.046603 0.247779 Ca\n0.001695 0.497218 0.999330 Ni\n0.499786 0.995064 0.499734 Ni\n0.505808 0.981581 0.009161 W\n0.001386 0.504569 0.490400 W\n0.927907 0.489205 0.252396 O\n0.582814 0.972816 0.247036 O\n0.089236 0.514561 0.745659 O\n0.416525 0.031617 0.755887 O\n0.291915 0.273645 0.035642 O\n0.185054 0.797737 0.470266 O\n0.705544 0.715420 0.941153 O\n0.799982 0.221645 0.543971 O\n0.781992 0.195310 0.961056 O\n0.720162 0.710233 0.558276 O\n0.204891 0.807466 0.030243 O\n0.279644 0.290233 0.461051 O\n",
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{
"id": "mp-1244989",
"created_at": "2022-09-04T14:40:24.252654Z",
"structure_string": "Zn50 S50\n1.0\n13.056834 0.260834 0.294711\n0.245561 13.220483 0.165819\n0.270282 0.175417 13.327318\nZn S\n50 50\ndirect\n0.014195 0.412731 0.053779 Zn\n0.374575 0.222470 0.134591 Zn\n0.472960 0.128463 0.938702 Zn\n0.059940 0.936111 0.042615 Zn\n0.489176 0.084247 0.564519 Zn\n0.586968 0.598235 0.953086 Zn\n0.559323 0.979463 0.137663 Zn\n0.710783 0.251719 0.363693 Zn\n0.777157 0.840068 0.677066 Zn\n0.294208 0.820678 0.023545 Zn\n0.404709 0.012755 0.335130 Zn\n0.873849 0.232509 0.918920 Zn\n0.211180 0.476567 0.680164 Zn\n0.894121 0.603758 0.259156 Zn\n0.695464 0.387009 0.766814 Zn\n0.484441 0.367120 0.955082 Zn\n0.417884 0.573510 0.070123 Zn\n0.823339 0.199317 0.624712 Zn\n0.957186 0.218756 0.160748 Zn\n0.452732 0.896917 0.968835 Zn\n0.209696 0.968529 0.372559 Zn\n0.184141 0.917501 0.620718 Zn\n0.733815 0.430813 0.157272 Zn\n0.950059 0.093542 0.411351 Zn\n0.614398 0.501255 0.400902 Zn\n0.964018 0.857112 0.452618 Zn\n0.698773 0.037598 0.847068 Zn\n0.980692 0.367357 0.407099 Zn\n0.796021 0.638930 0.497240 Zn\n0.233252 0.238564 0.829617 Zn\n0.110485 0.189828 0.596656 Zn\n0.404589 0.220506 0.650439 Zn\n0.766736 0.959106 0.278065 Zn\n0.281579 0.144861 0.994275 Zn\n0.696417 0.666120 0.746364 Zn\n0.372644 0.966698 0.146836 Zn\n0.632180 0.714786 0.260041 Zn\n0.190291 0.741220 0.199917 Zn\n0.439703 0.586488 0.613016 Zn\n0.223136 0.246202 0.342421 Zn\n0.163962 0.643972 0.898659 Zn\n0.353058 0.834939 0.390518 Zn\n0.019670 0.468811 0.838301 Zn\n0.946511 0.008355 0.703671 Zn\n0.589332 0.818910 0.657721 Zn\n0.850672 0.672522 0.005656 Zn\n0.925669 0.461368 0.636151 Zn\n0.410440 0.592360 0.878738 Zn\n0.100319 0.198116 0.973918 Zn\n0.241259 0.510889 0.425733 Zn\n0.428384 0.995703 0.823521 S\n0.566115 0.999082 0.416452 S\n0.406559 0.393876 0.104815 S\n0.506422 0.661482 0.743820 S\n0.384476 0.188655 0.303872 S\n0.933411 0.953278 0.311534 S\n0.361194 0.946797 0.594195 S\n0.111149 0.052646 0.709272 S\n0.963675 0.093774 0.031903 S\n0.622247 0.382104 0.283214 S\n0.268238 0.505799 0.842946 S\n0.005050 0.569158 0.976629 S\n0.152442 0.797585 0.806589 S\n0.642514 0.430143 0.926622 S\n0.141818 0.837934 0.475571 S\n0.851246 0.336356 0.064265 S\n0.195684 0.924162 0.174938 S\n0.420644 0.264381 0.837952 S\n0.626094 0.085454 0.004322 S\n0.960578 0.301987 0.574996 S\n0.276662 0.594880 0.560412 S\n0.023394 0.297355 0.841643 S\n0.129143 0.122556 0.425690 S\n0.235466 0.296946 0.659283 S\n0.119745 0.292718 0.124841 S\n0.047315 0.556630 0.693141 S\n0.454291 0.679511 0.205681 S\n0.893130 0.753711 0.571845 S\n0.249182 0.656493 0.053633 S\n0.498446 0.435636 0.530465 S\n0.324633 0.679012 0.309336 S\n0.009061 0.724784 0.210112 S\n0.683707 0.857683 0.175211 S\n0.945031 0.804165 0.087562 S\n0.917730 0.535338 0.410886 S\n0.857794 0.041594 0.557839 S\n0.837228 0.927505 0.812283 S\n0.759943 0.603201 0.155712 S\n0.150689 0.405725 0.343034 S\n0.635605 0.666081 0.428613 S\n0.709432 0.715918 0.911679 S\n0.446458 0.819523 0.540086 S\n0.663861 0.226813 0.541020 S\n0.186169 0.907454 0.910639 S\n0.757177 0.519771 0.661215 S\n0.645730 0.094157 0.310411 S\n0.565112 0.989698 0.735799 S\n0.759058 0.214434 0.791450 S\n0.575131 0.331619 0.625569 S\n0.890842 0.241350 0.326048 S\n",
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{
"id": "mp-654033",
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"structure_string": "La12 Cu12 O30\n1.0\n3.758602 0.000606 0.263565\n1.865668 6.961995 0.344339\n0.015085 0.008808 27.001964\nLa Cu O\n12 12 30\ndirect\n0.368941 0.491952 0.231151 La\n0.129228 0.847505 0.402755 La\n0.628075 0.509020 0.768407 La\n0.085938 0.006085 0.268606 La\n0.636701 0.674423 0.635001 La\n0.910921 0.992629 0.732125 La\n0.861213 0.154658 0.597439 La\n0.384009 0.651273 0.097097 La\n0.064351 0.172089 0.134326 La\n0.371259 0.326183 0.365235 La\n0.940944 0.826789 0.865863 La\n0.622500 0.347596 0.902266 La\n0.740531 0.665372 0.319401 Cu\n0.743949 0.980819 0.039927 Cu\n0.564015 0.161595 0.471130 Cu\n0.802891 0.657194 0.971155 Cu\n0.431193 0.840971 0.529122 Cu\n0.269486 0.167806 0.819762 Cu\n0.723174 0.834404 0.180775 Cu\n0.772178 0.516350 0.460374 Cu\n0.260583 0.330736 0.681194 Cu\n0.228382 0.486193 0.540211 Cu\n0.252427 0.013681 0.960369 Cu\n0.204753 0.336161 0.028452 Cu\n0.505349 0.680271 0.912884 O\n0.262605 0.086494 0.890008 O\n0.601703 0.882099 0.461360 O\n0.732667 0.745449 0.249773 O\n0.730204 0.911853 0.110573 O\n0.222387 0.834674 0.181099 O\n0.266160 0.249458 0.750320 O\n0.243089 0.411784 0.611222 O\n0.883699 0.493541 0.161890 O\n0.770267 0.165925 0.819801 O\n0.303908 0.446748 0.464232 O\n0.388329 0.120932 0.538947 O\n0.212138 0.046387 0.035747 O\n0.544208 0.004649 0.337453 O\n0.058416 0.378454 0.960697 O\n0.950427 0.617703 0.038670 O\n0.760335 0.587909 0.389757 O\n0.453225 0.835182 0.791369 O\n0.097250 0.819693 0.587420 O\n0.109489 0.506624 0.837406 O\n0.904058 0.180465 0.412681 O\n0.458069 0.993941 0.663225 O\n0.909905 0.331443 0.291116 O\n0.787110 0.942624 0.964588 O\n0.700092 0.549579 0.535624 O\n0.498780 0.317288 0.086896 O\n0.085209 0.666627 0.709212 O\n0.756915 0.337728 0.681726 O\n0.241566 0.663485 0.318962 O\n0.533394 0.164979 0.208464 O\n",
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{
"id": "mp-1176411",
"created_at": "2022-09-04T14:40:24.114728Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.749277 0.000000 0.000000\n-0.109193 8.794776 0.000000\n-0.025424 -0.445649 10.270707\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.252679 0.085517 0.619323 Na\n0.001106 0.258796 0.367444 Na\n0.002925 0.264744 0.879196 Na\n0.497571 0.264354 0.874008 Na\n0.503655 0.741671 0.125697 Na\n0.997820 0.740207 0.126445 Na\n0.505395 0.737449 0.625624 Na\n0.993411 0.737338 0.628222 Na\n0.262891 0.091941 0.123057 Li\n0.470342 0.283412 0.377527 Li\n0.738143 0.903064 0.378181 Li\n0.749372 0.900610 0.879316 Li\n0.745180 0.352206 0.114064 Fe\n0.745136 0.348323 0.602575 Fe\n0.249793 0.652057 0.385042 Fe\n0.253437 0.651852 0.890908 Fe\n0.254525 0.402897 0.145789 P\n0.247337 0.415028 0.637892 P\n0.745493 0.590857 0.352342 P\n0.751557 0.590288 0.857492 P\n0.747886 0.048583 0.141410 C\n0.749720 0.050163 0.642944 C\n0.260748 0.948628 0.355785 C\n0.250755 0.950109 0.867548 C\n0.276328 0.093431 0.338831 O\n0.245112 0.093172 0.846820 O\n0.748826 0.073945 0.017761 O\n0.752871 0.077860 0.519679 O\n0.741008 0.163036 0.226733 O\n0.743267 0.163900 0.729173 O\n0.066001 0.303799 0.116336 O\n0.430045 0.301790 0.099256 O\n0.059318 0.318215 0.598935 O\n0.428903 0.318948 0.589172 O\n0.274267 0.434300 0.297084 O\n0.729046 0.431828 0.411811 O\n0.255521 0.437809 0.789224 O\n0.752083 0.437913 0.927090 O\n0.249828 0.557278 0.079560 O\n0.748955 0.567109 0.201239 O\n0.246828 0.571819 0.576690 O\n0.749165 0.558880 0.707464 O\n0.568718 0.695661 0.391700 O\n0.933565 0.682705 0.397595 O\n0.569519 0.690663 0.896579 O\n0.936464 0.691485 0.895470 O\n0.249406 0.853479 0.255531 O\n0.252905 0.851005 0.768722 O\n0.254957 0.892571 0.470910 O\n0.254722 0.901547 0.985342 O\n0.753230 0.912636 0.184002 O\n0.752263 0.913123 0.683459 O\n",
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"elements": [
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"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8735070504186933,
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"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
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"energy_uncorrected": -340.22227187,
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"updated_at": "2021-11-28T01:34:51.673000Z",
"spacegroup": 1
},
{
"id": "mp-1245247",
"created_at": "2022-09-04T14:40:24.206282Z",
"structure_string": "Cr32 O48\n1.0\n10.109472 -0.103210 -0.386977\n-0.110463 9.593091 0.041097\n-0.391208 0.033533 9.702881\nCr O\n32 48\ndirect\n0.625768 0.525695 0.440800 Cr\n0.589784 0.164374 0.501794 Cr\n0.727154 0.135509 0.867374 Cr\n0.330949 0.948811 0.483147 Cr\n0.569903 0.372025 0.162956 Cr\n0.716332 0.089772 0.155923 Cr\n0.417059 0.900405 0.847211 Cr\n0.925748 0.713012 0.489908 Cr\n0.383197 0.664259 0.667073 Cr\n0.639353 0.706139 0.934832 Cr\n0.866017 0.617004 0.756031 Cr\n0.067369 0.354671 0.294784 Cr\n0.693172 0.827412 0.292435 Cr\n0.830471 0.525298 0.128610 Cr\n0.897071 0.818456 0.002318 Cr\n0.826786 0.286392 0.654749 Cr\n0.655681 0.902608 0.661088 Cr\n0.074698 0.355402 0.833746 Cr\n0.896967 0.008996 0.485654 Cr\n0.339892 0.571767 0.966223 Cr\n0.407541 0.852122 0.146584 Cr\n0.124420 0.861460 0.733424 Cr\n0.012733 0.082841 0.955235 Cr\n0.801327 0.300703 0.354859 Cr\n0.545930 0.363690 0.886808 Cr\n0.339526 0.397084 0.614505 Cr\n0.100515 0.625747 0.090990 Cr\n0.150618 0.144303 0.612312 Cr\n0.273351 0.173654 0.063449 Cr\n0.369850 0.603723 0.359439 Cr\n0.113661 0.945606 0.271070 Cr\n0.327400 0.282059 0.352563 Cr\n0.178725 0.340818 0.676007 O\n0.279644 0.990632 0.678438 O\n0.925840 0.610982 0.971025 O\n0.828777 0.015566 0.009739 O\n0.896448 0.303169 0.186804 O\n0.823070 0.990465 0.291758 O\n0.044131 0.895064 0.901280 O\n0.756604 0.728099 0.118890 O\n0.753931 0.085537 0.597775 O\n0.019398 0.015647 0.652604 O\n0.033959 0.799518 0.156721 O\n0.199385 0.129497 0.421520 O\n0.628514 0.205089 0.293784 O\n0.117482 0.076127 0.125421 O\n0.311500 0.749208 0.497879 O\n0.162608 0.502118 0.946814 O\n0.471997 0.745870 0.992383 O\n0.036929 0.871585 0.432846 O\n0.549210 0.695577 0.338725 O\n0.664520 0.295913 0.758532 O\n0.948590 0.240131 0.483760 O\n0.641459 0.226424 0.016430 O\n0.235317 0.437336 0.421573 O\n0.912054 0.209421 0.832582 O\n0.782444 0.839631 0.496601 O\n0.465398 0.431862 0.306658 O\n0.008310 0.709019 0.670973 O\n0.277553 0.743871 0.813006 O\n0.167157 0.187646 0.895528 O\n0.462993 0.540466 0.542147 O\n0.523661 0.971875 0.511030 O\n0.579795 0.012676 0.806738 O\n0.775425 0.789424 0.823219 O\n0.358581 0.996356 0.007321 O\n0.585318 0.941343 0.173211 O\n0.292982 0.662109 0.155964 O\n0.411539 0.492954 0.793335 O\n0.413414 0.356692 0.027120 O\n0.309586 0.942291 0.282785 O\n0.215205 0.320565 0.186658 O\n0.722356 0.469344 0.277425 O\n0.005845 0.540580 0.242198 O\n0.636552 0.507491 0.006215 O\n0.694350 0.340696 0.507918 O\n0.535030 0.761997 0.741552 O\n0.787678 0.589210 0.557653 O\n0.932711 0.442432 0.729562 O\n0.422586 0.245974 0.529805 O\n",
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"elements": [
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],
"chemical_system": "Cr-O",
"density": 4.29857419923411,
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"volume": 939.4221814037928,
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"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:34:54.170000Z",
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}
]
}