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{
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"results": [
{
"id": "jvasp-44420",
"created_at": "2022-09-04T14:38:10.631422Z",
"updated_at": "2022-09-04T14:38:10.631447Z",
"structure_string": "V8 Si4 O16\n1.0\n4.817643 -0.000000 0.000000\n-0.000000 6.175352 0.000000\n0.000000 0.000000 10.522644\nV Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.994082 0.250000 0.724359 V\n0.505917 0.250000 0.224359 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.494083 0.750000 0.775641 V\n0.005917 0.750000 0.275641 V\n0.070029 0.250000 0.402927 Si\n0.429971 0.250000 0.902927 Si\n0.570029 0.750000 0.097073 Si\n0.929971 0.750000 0.597073 Si\n0.222311 0.035576 0.337025 O\n0.269405 0.750000 0.595937 O\n0.230594 0.750000 0.095937 O\n0.277689 0.464424 0.837025 O\n0.277689 0.035576 0.837025 O\n0.290514 0.250000 0.048893 O\n0.709486 0.750000 0.951106 O\n0.777689 0.964424 0.662974 O\n0.722311 0.964424 0.162974 O\n0.769405 0.250000 0.904063 O\n0.730594 0.250000 0.404063 O\n0.777689 0.535576 0.662974 O\n0.222311 0.464424 0.337025 O\n0.790513 0.750000 0.451106 O\n0.722311 0.535576 0.162974 O\n0.209486 0.250000 0.548893 O\n",
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"formula_full": "V8 Si4 O16",
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"spacegroup": 62
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{
"id": "jvasp-26767",
"created_at": "2022-09-04T14:38:29.141957Z",
"updated_at": "2022-09-04T14:38:29.141978Z",
"structure_string": "Ba4 Sn4 Hg4 S16\n1.0\n6.693170 0.000000 0.000000\n0.000000 10.876261 0.000000\n0.000000 0.000000 10.979492\nBa Sn Hg S\n4 4 4 16\ndirect\n0.037375 0.000000 0.500000 Ba\n0.537375 0.500000 0.000000 Ba\n0.569645 0.500000 0.500000 Ba\n0.069645 0.000000 0.000000 Ba\n0.537320 0.790305 0.262836 Sn\n0.037320 0.290305 0.237164 Sn\n0.037320 0.709695 0.762836 Sn\n0.537320 0.209695 0.737163 Sn\n0.517729 0.824725 0.694125 Hg\n0.017729 0.324725 0.805875 Hg\n0.517729 0.175275 0.305875 Hg\n0.017729 0.675275 0.194125 Hg\n0.249083 0.274794 0.421319 S\n0.840738 0.903777 0.756276 S\n0.297261 0.951345 0.255983 S\n0.340738 0.403777 0.743724 S\n0.840738 0.096223 0.243724 S\n0.340738 0.596223 0.256276 S\n0.797261 0.548655 0.755983 S\n0.249083 0.725206 0.578680 S\n0.763960 0.233905 0.571010 S\n0.749083 0.774794 0.078681 S\n0.297261 0.048655 0.744017 S\n0.797261 0.451345 0.244017 S\n0.749083 0.225206 0.921319 S\n0.763960 0.766095 0.428990 S\n0.263960 0.733905 0.928990 S\n0.263960 0.266095 0.071010 S\n",
"nsites": 28,
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"elements": [
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"Sn",
"Hg",
"S"
],
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"density_atomic": 0.035031949653531284,
"volume": 799.2703882290933,
"volume_molar": 17.190424225769455,
"formula_full": "Ba4 Sn4 Hg4 S16",
"formula_reduced": "BaSnHgS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.8609046099999997,
"spacegroup": 34
},
{
"id": "jvasp-46817",
"created_at": "2022-09-04T14:38:10.327503Z",
"updated_at": "2022-09-04T14:38:10.327528Z",
"structure_string": "Li20 Sb4 S4\n1.0\n0.000000 6.110993 -0.003340\n9.694719 0.000000 0.000000\n0.000000 -0.004324 -8.127220\nLi Sb S\n20 4 4\ndirect\n-0.000170 0.165394 0.426008 Li\n0.000171 0.665394 0.573992 Li\n0.755368 0.986688 0.199345 Li\n0.744665 0.227836 0.699392 Li\n0.736026 0.937979 0.589317 Li\n0.763996 0.276486 0.089282 Li\n0.735340 0.438198 0.411247 Li\n0.744471 0.727864 0.300814 Li\n0.755459 0.486674 0.800761 Li\n0.499907 0.549075 0.074059 Li\n0.764660 0.776290 0.911226 Li\n0.244541 0.986674 0.199239 Li\n0.500093 0.049075 0.925941 Li\n0.255335 0.727836 0.300608 Li\n0.263974 0.437979 0.410683 Li\n0.236005 0.776486 0.910718 Li\n0.244632 0.486688 0.800654 Li\n0.235340 0.276290 0.088774 Li\n0.255530 0.227864 0.699186 Li\n0.264660 0.938199 0.588753 Li\n0.000097 0.031588 0.882451 Sb\n0.500069 0.682904 0.617514 Sb\n0.499931 0.182904 0.382486 Sb\n-0.000096 0.531588 0.117549 Sb\n0.499983 0.319868 0.892832 S\n0.999992 0.394655 0.607188 S\n0.500017 0.819868 0.107168 S\n0.000008 0.894655 0.392812 S\n",
"nsites": 28,
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"S"
],
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"density_atomic": 0.058152565229867954,
"volume": 481.49208705274475,
"volume_molar": 10.355761153777864,
"formula_full": "Li20 Sb4 S4",
"formula_reduced": "Li5SbS",
"formula_anonymous": "ABC5",
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"spacegroup": 62
},
{
"id": "jvasp-46065",
"created_at": "2022-09-04T14:38:10.636276Z",
"updated_at": "2022-09-04T14:38:10.636292Z",
"structure_string": "K8 Mg8 O12\n1.0\n6.443983 -0.000000 -0.000000\n-0.000000 6.443983 -0.000000\n-0.000000 0.000000 10.306069\nK Mg O\n8 8 12\ndirect\n0.932411 0.735835 0.360195 K\n0.264165 0.067589 0.139805 K\n0.235835 0.567589 0.610195 K\n0.567589 0.235835 0.389805 K\n0.432411 0.764165 0.889805 K\n0.764165 0.432411 0.110195 K\n0.735835 0.932411 0.639805 K\n0.067589 0.264165 0.860195 K\n0.072138 0.222335 0.382513 Mg\n0.777664 0.927862 0.117487 Mg\n0.427862 0.722335 0.367487 Mg\n0.722335 0.427862 0.632513 Mg\n0.277665 0.572138 0.132513 Mg\n0.222335 0.072138 0.617487 Mg\n0.927862 0.777664 0.882513 Mg\n0.572138 0.277665 0.867487 Mg\n0.618670 0.618670 0.500000 O\n0.970405 0.263170 0.565587 O\n0.381329 0.381329 0.000000 O\n0.236830 0.470405 0.315587 O\n0.263170 0.970405 0.434414 O\n0.118671 0.881329 0.750000 O\n0.529595 0.763170 0.184414 O\n0.470405 0.236830 0.684414 O\n0.881329 0.118671 0.250000 O\n0.736830 0.029595 0.934414 O\n0.763170 0.529595 0.815587 O\n0.029595 0.736830 0.065587 O\n",
"nsites": 28,
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"elements": [
"K",
"Mg",
"O"
],
"chemical_system": "K-Mg-O",
"density": 2.713067661436921,
"density_atomic": 0.06542688042866313,
"volume": 427.95865883486886,
"volume_molar": 9.204383153444278,
"formula_full": "K8 Mg8 O12",
"formula_reduced": "K2Mg2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.2804135142857144,
"spacegroup": 96
},
{
"id": "jvasp-56650",
"created_at": "2022-09-04T14:38:12.864515Z",
"updated_at": "2022-09-04T14:38:12.864544Z",
"structure_string": "Na12 Fe4 O12\n1.0\n5.749903 -0.014267 2.163919\n2.518242 7.926131 1.816706\n-0.021276 0.031049 8.512584\nNa Fe O\n12 4 12\ndirect\n0.381456 0.251573 0.207354 Na\n0.517298 0.350087 0.826104 Na\n0.881456 0.207354 0.251574 Na\n0.968344 0.721313 0.771838 Na\n0.222819 0.021436 0.961482 Na\n0.001873 0.060181 0.633828 Na\n0.468344 0.771837 0.721314 Na\n0.722819 0.961482 0.021437 Na\n0.501874 0.633828 0.060181 Na\n0.948410 0.437113 0.523579 Na\n0.448410 0.523579 0.437114 Na\n0.017299 0.826103 0.350088 Na\n0.455906 0.877415 0.354624 Fe\n0.531463 0.123089 0.599112 Fe\n0.031463 0.599112 0.123090 Fe\n0.955906 0.354623 0.877415 Fe\n0.686807 0.688381 0.228006 O\n0.121259 0.398539 0.011142 O\n0.703067 0.282518 0.533123 O\n0.621259 0.011141 0.398539 O\n0.186807 0.228005 0.688382 O\n0.203067 0.533123 0.282519 O\n0.252665 0.787392 0.543074 O\n0.632410 0.969481 0.773231 O\n0.132411 0.773230 0.969481 O\n0.768774 0.217439 0.012432 O\n0.752664 0.543073 0.787392 O\n0.268774 0.012432 0.217439 O\n",
"nsites": 28,
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"Fe",
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],
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"density": 2.954769820479321,
"density_atomic": 0.07207711988338998,
"volume": 388.47279199418375,
"volume_molar": 8.3551351243542,
"formula_full": "Na12 Fe4 O12",
"formula_reduced": "Na3FeO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 9
},
{
"id": "jvasp-51740",
"created_at": "2022-09-04T14:38:16.082579Z",
"updated_at": "2022-09-04T14:38:16.082618Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.589115 -0.000000 0.000000\n0.000000 6.589115 -0.000000\n-0.000000 -0.000000 6.589115\nYb Mg Ni H\n4 4 4 16\ndirect\n0.155932 0.655932 0.844067 Yb\n0.655932 0.844067 0.155932 Yb\n0.844067 0.155932 0.655932 Yb\n0.344068 0.344068 0.344068 Yb\n0.841074 0.341075 0.158925 Mg\n0.341075 0.158925 0.841074 Mg\n0.158925 0.841074 0.341075 Mg\n0.658925 0.658925 0.658925 Mg\n0.044045 0.044045 0.044045 Ni\n0.544044 0.455955 0.955955 Ni\n0.955955 0.544044 0.455955 Ni\n0.455955 0.955955 0.544044 Ni\n0.234788 0.057219 0.562642 H\n0.557219 0.937357 0.765211 H\n0.062642 0.265212 0.942780 H\n0.734788 0.442780 0.437357 H\n0.942780 0.062642 0.265212 H\n0.437357 0.734788 0.442780 H\n0.765211 0.557219 0.937357 H\n0.095028 0.404972 0.595028 H\n0.937357 0.765211 0.557219 H\n0.265212 0.942780 0.062642 H\n0.904971 0.904971 0.904971 H\n0.404972 0.595028 0.095028 H\n0.562642 0.234788 0.057219 H\n0.595028 0.095028 0.404972 H\n0.442780 0.437357 0.734788 H\n0.057219 0.562642 0.234788 H\n",
"nsites": 28,
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],
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"density": 6.03835096193629,
"density_atomic": 0.09787612552143544,
"volume": 286.075892878165,
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"formula_full": "Yb4 Mg4 Ni4 H16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 198
},
{
"id": "jvasp-53455",
"created_at": "2022-09-04T14:38:29.870913Z",
"updated_at": "2022-09-04T14:38:29.870936Z",
"structure_string": "Yb12 Dy4 Sb12\n1.0\n9.320509 -0.000000 0.000000\n0.000000 9.320509 0.000000\n-0.000000 0.000000 9.320509\nYb Dy Sb\n12 4 12\ndirect\n0.822808 0.677192 0.322808 Yb\n0.430961 0.430961 0.430961 Yb\n0.172902 0.827098 0.327098 Yb\n0.322808 0.822808 0.677192 Yb\n0.672902 0.672902 0.672902 Yb\n0.327098 0.172902 0.827098 Yb\n0.930961 0.069039 0.569039 Yb\n0.677192 0.322808 0.822808 Yb\n0.827098 0.327098 0.172902 Yb\n0.177192 0.177192 0.177192 Yb\n0.569039 0.930961 0.069039 Yb\n0.069039 0.569039 0.930961 Yb\n0.428411 0.571589 0.071589 Dy\n0.928411 0.928411 0.928411 Dy\n0.571589 0.071589 0.428411 Dy\n0.071589 0.428411 0.571589 Dy\n0.870224 0.001031 0.245446 Sb\n0.498969 0.754554 0.370224 Sb\n0.254554 0.129776 0.501031 Sb\n0.629776 0.998969 0.745446 Sb\n0.998969 0.745446 0.629776 Sb\n0.754554 0.370224 0.498969 Sb\n0.370224 0.498969 0.754554 Sb\n0.001031 0.245446 0.870224 Sb\n0.745446 0.629776 0.998969 Sb\n0.129776 0.501031 0.254554 Sb\n0.501031 0.254554 0.129776 Sb\n0.245446 0.870224 0.001031 Sb\n",
"nsites": 28,
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],
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"volume": 809.6902141288365,
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"formula_full": "Yb12 Dy4 Sb12",
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},
{
"id": "jvasp-54931",
"created_at": "2022-09-04T14:38:13.473056Z",
"updated_at": "2022-09-04T14:38:13.473065Z",
"structure_string": "K8 Co4 Cl16\n1.0\n0.000000 6.655880 -0.037461\n9.554002 0.000000 0.000000\n0.000000 -3.572107 -12.007060\nK Co Cl\n8 4 16\ndirect\n0.780418 0.353649 0.008650 K\n0.219582 0.646351 0.991350 K\n0.401883 0.405054 0.665967 K\n0.598116 0.905054 0.834033 K\n0.219582 0.853649 0.491350 K\n0.401883 0.094946 0.165967 K\n0.598117 0.594946 0.334033 K\n0.780417 0.146351 0.508650 K\n0.879925 0.647351 0.680131 Co\n0.120075 0.352649 0.319868 Co\n0.879925 0.852648 0.180131 Co\n0.120074 0.147351 0.819869 Co\n0.204278 0.539242 0.432917 Cl\n0.222527 0.401965 0.165855 Cl\n0.225777 0.690811 0.722332 Cl\n0.700131 0.659937 0.100671 Cl\n0.299868 0.159937 0.399329 Cl\n0.777472 0.901965 0.334145 Cl\n0.225777 0.809189 0.222332 Cl\n0.204277 0.960758 0.932917 Cl\n0.700131 0.840063 0.600671 Cl\n0.774223 0.190811 0.777668 Cl\n0.774223 0.309189 0.277668 Cl\n0.222527 0.098035 0.665855 Cl\n0.777472 0.598035 0.834145 Cl\n0.795722 0.039242 0.067083 Cl\n0.299868 0.340063 0.899329 Cl\n0.795722 0.460758 0.567083 Cl\n",
"nsites": 28,
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"elements": [
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],
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"volume": 764.8109033489457,
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"formula_full": "K8 Co4 Cl16",
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"spacegroup": 14
},
{
"id": "jvasp-54706",
"created_at": "2022-09-04T14:38:15.445863Z",
"updated_at": "2022-09-04T14:38:15.445889Z",
"structure_string": "Lu4 H12 O12\n1.0\n-4.068562 4.103908 4.068562\n4.103908 -4.068562 4.068562\n4.033216 4.033216 -4.033216\nLu H O\n4 12 12\ndirect\n0.500000 -0.000000 0.000000 Lu\n-0.000000 -0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500001 Lu\n0.376259 0.827737 0.545175 H\n0.623741 0.172263 0.454827 H\n0.274419 0.960147 0.315126 H\n0.960147 0.685728 0.645024 H\n0.039853 0.314272 0.354978 H\n0.725581 0.039853 0.684876 H\n0.827737 0.451479 0.282564 H\n0.548521 0.376259 0.831085 H\n0.451479 0.623741 0.168917 H\n0.685728 0.725581 0.040705 H\n0.314272 0.274419 0.959297 H\n0.172263 0.548521 0.717439 H\n0.847886 0.164526 0.685055 O\n0.152114 0.835474 0.314947 O\n0.835474 0.683358 0.520529 O\n0.164526 0.316642 0.479473 O\n0.168528 0.668932 0.838974 O\n0.331068 0.499594 0.170041 O\n0.668932 0.500406 0.829961 O\n0.683358 0.847886 0.162832 O\n0.316642 0.152114 0.837170 O\n0.499594 0.168528 0.329555 O\n0.831472 0.331068 0.161028 O\n0.500406 0.831472 0.670447 O\n",
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"elements": [
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"density": 5.572348582211405,
"density_atomic": 0.10394410877228538,
"volume": 269.3755358597643,
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"formula_full": "Lu4 H12 O12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 148
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{
"id": "jvasp-51654",
"created_at": "2022-09-04T14:38:17.157679Z",
"updated_at": "2022-09-04T14:38:17.157706Z",
"structure_string": "Bi8 Pb4 S16\n1.0\n4.112157 0.000000 0.000000\n0.000000 11.841581 0.000000\n0.000000 0.000000 14.671629\nBi Pb S\n8 4 16\ndirect\n0.250000 0.397917 0.402018 Bi\n0.750001 0.602083 0.597982 Bi\n0.750001 0.066989 0.391531 Bi\n0.250000 0.897917 0.097982 Bi\n0.750001 0.102083 0.902018 Bi\n0.250000 0.433011 0.891532 Bi\n0.250000 0.933011 0.608469 Bi\n0.750001 0.566989 0.108469 Bi\n0.750001 0.747433 0.847531 Pb\n0.250000 0.752567 0.347531 Pb\n0.250000 0.252567 0.152469 Pb\n0.750001 0.247433 0.652469 Pb\n0.750001 0.262992 0.299933 S\n0.750001 0.517015 0.786428 S\n0.250000 0.663642 0.987240 S\n0.750001 0.017015 0.713572 S\n0.250000 0.482985 0.213572 S\n0.250000 0.982985 0.286428 S\n0.250000 0.163642 0.512760 S\n0.250000 0.237008 0.799933 S\n0.750001 0.762992 0.200067 S\n0.750001 0.555155 0.408889 S\n0.750001 0.336358 0.012760 S\n0.250000 0.444845 0.591111 S\n0.250000 0.737008 0.700067 S\n0.750001 0.836358 0.487240 S\n0.250000 0.944845 0.908889 S\n0.750001 0.055155 0.091111 S\n",
"nsites": 28,
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"elements": [
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"formula_full": "Bi8 Pb4 S16",
"formula_reduced": "Bi2PbS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4978513457142857,
"spacegroup": 62
},
{
"id": "jvasp-50403",
"created_at": "2022-09-04T14:38:17.658406Z",
"updated_at": "2022-09-04T14:38:17.658424Z",
"structure_string": "Cd4 Ga8 O16\n1.0\n3.001702 0.000000 0.000000\n0.000000 9.228013 0.000000\n0.000000 0.000000 10.712534\nCd Ga O\n4 8 16\ndirect\n0.250000 0.757059 0.346745 Cd\n0.749999 0.742940 0.846745 Cd\n0.250000 0.257059 0.153255 Cd\n0.749999 0.242941 0.653255 Cd\n0.749999 0.083529 0.394771 Ga\n0.749999 0.064632 0.886812 Ga\n0.250000 0.416471 0.894771 Ga\n0.250000 0.435368 0.386812 Ga\n0.749999 0.564632 0.613187 Ga\n0.250000 0.935368 0.113188 Ga\n0.250000 0.916470 0.605228 Ga\n0.749999 0.583529 0.105228 Ga\n0.749999 0.470303 0.783221 O\n0.250000 0.115731 0.523330 O\n0.250000 0.204094 0.840679 O\n0.749999 0.295906 0.340680 O\n0.749999 0.384269 0.023330 O\n0.250000 0.418289 0.570556 O\n0.250000 0.529697 0.216779 O\n0.250000 0.918288 0.929443 O\n0.250000 0.615730 0.976670 O\n0.250000 0.704094 0.659320 O\n0.749999 0.795906 0.159320 O\n0.749999 0.884269 0.476670 O\n0.749999 0.081711 0.070557 O\n0.749999 0.970302 0.716779 O\n0.749999 0.581711 0.429443 O\n0.250000 0.029697 0.283221 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"O"
],
"chemical_system": "Cd-Ga-O",
"density": 7.070144815704837,
"density_atomic": 0.09436045921740839,
"volume": 296.7344609407574,
"volume_molar": 6.382059614742725,
"formula_full": "Cd4 Ga8 O16",
"formula_reduced": "Cd(GaO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.8695854857142855,
"spacegroup": 62
},
{
"id": "jvasp-20341",
"created_at": "2022-09-04T14:38:29.659090Z",
"updated_at": "2022-09-04T14:38:29.659121Z",
"structure_string": "Mg2 Be26\n1.0\n6.179293 -0.000000 3.567616\n2.059764 5.825894 3.567616\n-0.000000 -0.000000 7.135234\nMg Be\n2 26\ndirect\n0.749999 0.750000 0.750001 Mg\n0.250000 0.250000 0.250000 Mg\n0.934494 0.289876 0.710124 Be\n0.710123 0.065505 0.934495 Be\n0.065505 0.710123 0.289877 Be\n0.210123 0.434495 0.565505 Be\n0.434495 0.565505 0.210124 Be\n0.565505 0.210123 0.434495 Be\n0.210123 0.565505 0.789877 Be\n0.210123 0.789876 0.434496 Be\n0.789876 0.565505 0.434496 Be\n0.289876 0.710123 0.934495 Be\n0.289876 0.065505 0.710123 Be\n0.065505 0.934494 0.710124 Be\n0.000000 0.000000 0.000000 Be\n0.710123 0.289876 0.065506 Be\n0.934494 0.065505 0.289877 Be\n0.065505 0.289876 0.934495 Be\n0.789876 0.434495 0.210124 Be\n0.434494 0.789876 0.565506 Be\n0.434495 0.210123 0.789877 Be\n0.565504 0.789876 0.210125 Be\n0.789876 0.210123 0.565506 Be\n0.565504 0.434495 0.789877 Be\n0.289876 0.934494 0.065506 Be\n0.499999 0.500000 0.500001 Be\n0.934494 0.710123 0.065506 Be\n0.710123 0.934494 0.289878 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
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"Be"
],
"chemical_system": "Be-Mg",
"density": 1.8289991066952327,
"density_atomic": 0.1090055082100553,
"volume": 256.8677533803482,
"volume_molar": 5.524620598433652,
"formula_full": "Mg2 Be26",
"formula_reduced": "MgBe13",
"formula_anonymous": "AB13",
"energy_above_hull": 2.033284167857143,
"spacegroup": 226
}
]
}