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{
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"results": [
{
"id": "mp-1205075",
"created_at": "2022-09-04T14:39:24.753883Z",
"structure_string": "K4 Ba8 Cd8 Sb12\n1.0\n5.033294 0.000000 0.000000\n0.000000 13.362707 0.000000\n0.000000 0.000000 17.034583\nK Ba Cd Sb\n4 8 8 12\ndirect\n0.250000 0.398863 0.445725 K\n0.250000 0.898863 0.054275 K\n0.750000 0.601137 0.554275 K\n0.750000 0.101137 0.945725 K\n0.250000 0.099655 0.572346 Ba\n0.250000 0.599655 0.927654 Ba\n0.750000 0.900345 0.427654 Ba\n0.750000 0.400345 0.072346 Ba\n0.250000 0.372846 0.710394 Ba\n0.250000 0.872846 0.789606 Ba\n0.750000 0.627154 0.289606 Ba\n0.750000 0.127154 0.210394 Ba\n0.250000 0.304176 0.916348 Cd\n0.250000 0.804176 0.583652 Cd\n0.750000 0.695824 0.083652 Cd\n0.750000 0.195824 0.416348 Cd\n0.250000 0.365191 0.216499 Cd\n0.250000 0.865191 0.283501 Cd\n0.750000 0.634809 0.783501 Cd\n0.750000 0.134809 0.716499 Cd\n0.250000 0.078113 0.365272 Sb\n0.250000 0.578113 0.134728 Sb\n0.750000 0.921887 0.634728 Sb\n0.750000 0.421887 0.865272 Sb\n0.250000 0.133658 0.803500 Sb\n0.250000 0.633658 0.696500 Sb\n0.750000 0.866342 0.196500 Sb\n0.750000 0.366342 0.303500 Sb\n0.250000 0.713077 0.424300 Sb\n0.250000 0.213077 0.075700 Sb\n0.750000 0.286923 0.575700 Sb\n0.750000 0.786923 0.924300 Sb\n",
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"Sb"
],
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"volume": 1145.7193588238788,
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"formula_full": "K4 Ba8 Cd8 Sb12",
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"updated_at": "2021-11-28T01:34:26.578000Z",
"spacegroup": 62
},
{
"id": "mp-850907",
"created_at": "2022-09-04T14:39:21.728725Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.791399 0.000000 0.000000\n1.531159 9.674713 0.000000\n1.679964 3.884772 8.845677\nLi Mn B O\n4 8 8 24\ndirect\n0.937982 0.197683 0.537372 Li\n0.559961 0.805262 0.974704 Li\n0.060743 0.299099 0.969023 Li\n0.057984 0.805975 0.468484 Li\n0.827073 0.613292 0.809952 Mn\n0.656964 0.393864 0.692155 Mn\n0.670637 0.881450 0.200601 Mn\n0.817395 0.123869 0.307117 Mn\n0.179369 0.872121 0.705932 Mn\n0.336612 0.120030 0.799363 Mn\n0.339664 0.599990 0.318419 Mn\n0.178978 0.386854 0.191041 Mn\n0.669781 0.951628 0.635578 B\n0.836198 0.045248 0.859787 B\n0.845149 0.535311 0.369237 B\n0.667111 0.462391 0.126770 B\n0.332829 0.538433 0.866141 B\n0.155857 0.462832 0.635641 B\n0.164282 0.957528 0.132553 B\n0.324891 0.046812 0.370719 B\n0.815893 0.912820 0.979549 O\n0.969621 0.440045 0.753655 O\n0.980191 0.942114 0.252519 O\n0.839938 0.832808 0.645792 O\n0.839535 0.402145 0.490596 O\n0.487572 0.933252 0.756097 O\n0.840373 0.342959 0.137443 O\n0.649901 0.159343 0.821426 O\n0.651225 0.644826 0.337114 O\n0.536700 0.576461 0.762201 O\n0.686871 0.090654 0.518033 O\n0.673238 0.600771 0.007830 O\n0.318201 0.401003 0.980209 O\n0.305594 0.911112 0.486418 O\n0.484754 0.442429 0.243836 O\n0.332739 0.346262 0.657297 O\n0.340132 0.838596 0.151138 O\n0.139550 0.647924 0.835892 O\n0.529372 0.075983 0.266013 O\n0.166325 0.598230 0.512356 O\n0.131835 0.161368 0.344917 O\n0.041442 0.074342 0.749694 O\n0.048838 0.567699 0.263768 O\n0.168395 0.091183 0.006881 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1418090933692575,
"density_atomic": 0.08877690945445911,
"volume": 495.6243720397946,
"volume_molar": 6.7834539375233,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -360.05030604,
"energy_per_atom": -8.18296150090909,
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"updated_at": "2021-11-28T01:34:24.124000Z",
"spacegroup": 1
},
{
"id": "mp-1333160",
"created_at": "2022-09-04T14:39:24.756903Z",
"structure_string": "Li4 Fe7 O2 F14\n1.0\n6.146840 0.000000 0.000000\n-2.958316 5.398105 0.000000\n-0.267955 -3.466675 10.187176\nLi Fe O F\n4 7 2 14\ndirect\n0.359080 0.650238 0.444840 Li\n0.626416 0.818520 0.057042 Li\n0.378679 0.180221 0.947596 Li\n0.629153 0.331363 0.558088 Li\n0.003102 0.515098 0.990730 Fe\n0.476062 0.250853 0.252094 Fe\n0.015088 0.771647 0.242601 Fe\n0.013275 0.005447 0.502978 Fe\n0.002253 0.243943 0.749617 Fe\n0.018160 0.248754 0.252324 Fe\n0.498699 0.752258 0.748414 Fe\n0.227277 0.331941 0.376024 O\n0.232653 0.111555 0.137736 O\n0.754606 0.619307 0.120875 F\n0.262118 0.613355 0.637321 F\n0.766451 0.165669 0.129269 F\n0.749079 0.124561 0.629962 F\n0.246495 0.148166 0.629182 F\n0.236591 0.617044 0.122176 F\n0.243697 0.863295 0.378729 F\n0.748445 0.867381 0.375667 F\n0.767314 0.348706 0.875885 F\n0.253430 0.857737 0.881346 F\n0.751046 0.657122 0.613042 F\n0.725552 0.877267 0.867603 F\n0.771242 0.398555 0.353602 F\n0.244039 0.379995 0.875257 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.520565722851748,
"density_atomic": 0.07987607538227413,
"volume": 338.02361809568526,
"volume_molar": 7.539354845839629,
"formula_full": "Li4 Fe7 O2 F14",
"formula_reduced": "Li4Fe7(OF7)2",
"formula_anonymous": "A2B4C7D14",
"energy": -154.57250384999998,
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"energy_uncorrected": -130.93850385,
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"updated_at": "2021-11-28T01:34:35.247000Z",
"spacegroup": 1
},
{
"id": "mp-1219599",
"created_at": "2022-09-04T14:39:24.752014Z",
"structure_string": "Rb1 Ba2 Ni2 F9\n1.0\n7.295006 -2.935074 0.000000\n7.295006 2.935074 0.000000\n6.114109 0.000000 4.944639\nRb Ba Ni F\n1 2 2 9\ndirect\n0.213012 0.213012 0.213012 Rb\n0.998800 0.998800 0.998800 Ba\n0.793690 0.793690 0.793690 Ba\n0.389647 0.389647 0.389647 Ni\n0.606714 0.606714 0.606714 Ni\n0.268140 0.772444 0.268140 F\n0.772444 0.268140 0.268140 F\n0.268140 0.268140 0.772444 F\n0.731952 0.220769 0.731952 F\n0.220769 0.731952 0.731952 F\n0.731952 0.731952 0.220769 F\n0.992639 0.506051 0.506051 F\n0.506051 0.506051 0.992639 F\n0.506051 0.992639 0.506051 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Ba",
"Ni",
"F"
],
"chemical_system": "Ba-F-Ni-Rb",
"density": 5.085643563625465,
"density_atomic": 0.06611785281055717,
"volume": 211.74311331786916,
"volume_molar": 9.108191666863133,
"formula_full": "Rb1 Ba2 Ni2 F9",
"formula_reduced": "RbBa2Ni2F9",
"formula_anonymous": "AB2C2D9",
"energy": -78.36751919,
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"updated_at": "2021-11-28T01:34:42.498000Z",
"spacegroup": 160
},
{
"id": "mp-757777",
"created_at": "2022-09-04T14:39:24.820450Z",
"structure_string": "Li2 Si2 Bi6 O14\n1.0\n4.292384 -7.434626 0.000000\n4.292384 7.434626 0.000000\n0.000000 0.000000 5.224253\nLi Si Bi O\n2 2 6 14\ndirect\n0.000000 0.000000 0.019714 Li\n0.000000 0.000000 0.519714 Li\n0.333333 0.666667 0.173463 Si\n0.666667 0.333333 0.673463 Si\n0.087925 0.732697 0.701181 Bi\n0.267303 0.355228 0.701181 Bi\n0.644772 0.912075 0.701181 Bi\n0.355228 0.087925 0.201181 Bi\n0.732697 0.644772 0.201181 Bi\n0.912075 0.267303 0.201181 Bi\n0.082738 0.855178 0.327803 O\n0.130842 0.531038 0.050131 O\n0.400197 0.869158 0.050131 O\n0.333333 0.666667 0.487278 O\n0.144822 0.227560 0.327803 O\n0.468962 0.599803 0.050131 O\n0.227560 0.082738 0.827803 O\n0.772440 0.917262 0.327803 O\n0.531038 0.400197 0.550131 O\n0.855178 0.772440 0.827803 O\n0.666667 0.333333 0.987278 O\n0.599803 0.130842 0.550131 O\n0.869158 0.468962 0.550131 O\n0.917262 0.144822 0.827803 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 7.708816059696538,
"density_atomic": 0.07197792984369539,
"volume": 333.4355413126984,
"volume_molar": 8.366649017382771,
"formula_full": "Li2 Si2 Bi6 O14",
"formula_reduced": "LiSiBi3O7",
"formula_anonymous": "ABC3D7",
"energy": -158.34121511,
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"updated_at": "2021-11-28T01:34:24.406000Z",
"spacegroup": 173
},
{
"id": "mp-1038189",
"created_at": "2022-09-04T14:39:24.824331Z",
"structure_string": "Mg30 Al1 C1 O32\n1.0\n8.461779 0.000000 0.000000\n0.000000 8.461779 0.000000\n0.000000 0.000000 8.600493\nMg Al C O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.245752 0.252895 Mg\n0.000000 0.245752 0.747105 Mg\n0.000000 0.754248 0.252895 Mg\n0.000000 0.754248 0.747105 Mg\n0.500000 0.249279 0.250885 Mg\n0.500000 0.249279 0.749115 Mg\n0.500000 0.750721 0.250885 Mg\n0.500000 0.750721 0.749115 Mg\n0.245752 0.000000 0.252895 Mg\n0.245752 0.000000 0.747105 Mg\n0.249279 0.500000 0.250885 Mg\n0.249279 0.500000 0.749115 Mg\n0.754248 0.000000 0.252895 Mg\n0.754248 0.000000 0.747105 Mg\n0.750721 0.500000 0.250885 Mg\n0.750721 0.500000 0.749115 Mg\n0.249918 0.249918 0.000000 Mg\n0.247812 0.247812 0.500000 Mg\n0.249918 0.750082 0.000000 Mg\n0.247812 0.752188 0.500000 Mg\n0.750082 0.249918 0.000000 Mg\n0.752188 0.247812 0.500000 Mg\n0.750082 0.750082 0.000000 Mg\n0.752188 0.752188 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 C\n0.242444 0.000000 0.000000 O\n0.254758 0.000000 0.500000 O\n0.248755 0.500000 0.000000 O\n0.250174 0.500000 0.500000 O\n0.757556 0.000000 0.000000 O\n0.745242 0.000000 0.500000 O\n0.751245 0.500000 0.000000 O\n0.749826 0.500000 0.500000 O\n0.249169 0.249169 0.250323 O\n0.249169 0.249169 0.749677 O\n0.249169 0.750831 0.250323 O\n0.249169 0.750831 0.749677 O\n0.750831 0.249169 0.250323 O\n0.750831 0.249169 0.749677 O\n0.750831 0.750831 0.250323 O\n0.750831 0.750831 0.749677 O\n0.000000 0.000000 0.210004 O\n0.000000 0.000000 0.789996 O\n0.000000 0.500000 0.247824 O\n0.000000 0.500000 0.752176 O\n0.500000 0.000000 0.247824 O\n0.500000 0.000000 0.752176 O\n0.500000 0.500000 0.249166 O\n0.500000 0.500000 0.750834 O\n0.000000 0.242444 0.000000 O\n0.000000 0.254758 0.500000 O\n0.000000 0.757556 0.000000 O\n0.000000 0.745242 0.500000 O\n0.500000 0.248755 0.000000 O\n0.500000 0.250174 0.500000 O\n0.500000 0.751245 0.000000 O\n0.500000 0.749826 0.500000 O\n",
"nsites": 64,
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],
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"volume": 615.8099527056281,
"volume_molar": 5.794522213440993,
"formula_full": "Mg30 Al1 C1 O32",
"formula_reduced": "Mg30AlCO32",
"formula_anonymous": "ABC30D32",
"energy": -404.69596752,
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"updated_at": "2021-11-28T01:34:41.292000Z",
"spacegroup": 123
},
{
"id": "mp-1223689",
"created_at": "2022-09-04T14:39:24.846841Z",
"structure_string": "K2 Cd3 Sn1 As4\n1.0\n2.246796 9.191744 0.000000\n-2.246796 9.191744 0.000000\n0.000000 3.287956 7.091730\nK Cd Sn As\n2 3 1 4\ndirect\n0.507113 0.507113 0.492248 K\n0.004701 0.004701 0.997009 K\n0.805057 0.805057 0.517216 Cd\n0.677573 0.677573 0.974445 Cd\n0.183263 0.183263 0.498502 Cd\n0.312935 0.312935 0.031892 Sn\n0.632353 0.632353 0.697307 As\n0.151595 0.151595 0.186848 As\n0.368036 0.368036 0.300465 As\n0.863278 0.863278 0.804069 As\n",
"nsites": 10,
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"elements": [
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"Sn",
"As"
],
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"density": 4.726947511943699,
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"volume": 292.916442217373,
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"formula_full": "K2 Cd3 Sn1 As4",
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"energy": -30.74694921,
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{
"id": "mp-1234594",
"created_at": "2022-09-04T14:39:28.104911Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.088615 5.359103 6.736106\n3.190808 5.099159 -6.482460\n-6.014531 -0.217109 -6.490291\nMg Ag Pb O\n1 14 6 18\ndirect\n0.833368 0.117509 0.215700 Mg\n0.825468 0.172637 0.647363 Ag\n0.170280 0.334540 0.827575 Ag\n0.664536 0.834141 0.835222 Ag\n0.497263 0.995933 0.502142 Ag\n0.110737 0.892049 0.900596 Ag\n0.248955 0.729563 0.743098 Ag\n0.416838 0.590243 0.602570 Ag\n0.554007 0.432578 0.439600 Ag\n0.692332 0.327607 0.269049 Ag\n0.974493 0.063269 0.006956 Ag\n0.001447 0.497493 0.500436 Ag\n0.840814 0.686051 0.160406 Ag\n0.169212 0.832439 0.336711 Ag\n0.495114 0.506164 0.997668 Ag\n0.506246 0.160751 0.844019 Pb\n0.832745 0.491784 0.841146 Pb\n0.166874 0.160786 0.500965 Pb\n0.833186 0.818773 0.514267 Pb\n0.160202 0.489137 0.172724 Pb\n0.499135 0.833245 0.172137 Pb\n0.770988 0.219246 0.850259 O\n0.565720 0.434256 0.824284 O\n0.892168 0.105198 0.466147 O\n0.237370 0.146032 0.777825 O\n0.849418 0.765044 0.786519 O\n0.476336 0.886129 0.898139 O\n0.099711 0.508123 0.898881 O\n0.431666 0.178230 0.562538 O\n0.815619 0.545975 0.568315 O\n0.596261 0.116138 0.125062 O\n0.189375 0.434532 0.447836 O\n0.895150 0.483689 0.113295 O\n0.562165 0.810371 0.445265 O\n0.070596 0.206955 0.218093 O\n0.774129 0.867467 0.227815 O\n0.428926 0.556250 0.186431 O\n0.104296 0.888140 0.522691 O\n0.234846 0.772113 0.154816 O\n",
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],
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"formula_full": "Mg1 Ag14 Pb6 O18",
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"spacegroup": 5
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{
"id": "mp-558981",
"created_at": "2022-09-04T14:39:27.626883Z",
"structure_string": "Sr4 Be8 B8 O24\n1.0\n4.530493 0.000000 0.000000\n0.000000 9.338145 0.000000\n0.000000 4.983328 10.848286\nSr Be B O\n4 8 8 24\ndirect\n0.527251 0.229595 0.845391 Sr\n0.972749 0.229595 0.345391 Sr\n0.472749 0.770405 0.154609 Sr\n0.027251 0.770405 0.654609 Sr\n0.561203 0.908920 0.807159 Be\n0.438797 0.091080 0.192841 Be\n0.596959 0.578018 0.547217 Be\n0.096959 0.421982 0.952783 Be\n0.938797 0.908920 0.307159 Be\n0.403041 0.421982 0.452783 Be\n0.061203 0.091080 0.692841 Be\n0.903041 0.578018 0.047217 Be\n0.438425 0.404643 0.144232 B\n0.091789 0.869860 0.923916 B\n0.908211 0.130140 0.076084 B\n0.561575 0.595357 0.855768 B\n0.061575 0.404643 0.644232 B\n0.408211 0.869860 0.423916 B\n0.591789 0.130140 0.576084 B\n0.938425 0.595357 0.355768 B\n0.991513 0.248410 0.711503 O\n0.081873 0.059203 0.182186 O\n0.008487 0.751590 0.288497 O\n0.508487 0.248410 0.211503 O\n0.418127 0.059203 0.682186 O\n0.336615 0.440412 0.586227 O\n0.872218 0.521317 0.640487 O\n0.127782 0.478683 0.359513 O\n0.879049 0.077161 0.579892 O\n0.627782 0.521317 0.140487 O\n0.511224 0.752581 0.530692 O\n0.836615 0.559588 0.913773 O\n0.663385 0.559588 0.413773 O\n0.488776 0.247419 0.469308 O\n0.988776 0.752581 0.030692 O\n0.918127 0.940797 0.817814 O\n0.491513 0.751590 0.788497 O\n0.120951 0.922839 0.420108 O\n0.581873 0.940797 0.317814 O\n0.372218 0.478683 0.859513 O\n0.011224 0.247419 0.969308 O\n0.620951 0.077161 0.079892 O\n0.163385 0.440412 0.086227 O\n0.379049 0.922839 0.920108 O\n",
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"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Be-O-Sr",
"density": 3.231157907379778,
"density_atomic": 0.09587060615727104,
"volume": 458.9519328564602,
"volume_molar": 6.281529867581074,
"formula_full": "Sr4 Be8 B8 O24",
"formula_reduced": "SrBe2(BO3)2",
"formula_anonymous": "AB2C2D6",
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"energy_per_atom": -7.861410889772728,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -329.41407915,
"band_gap": 5.3547,
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"updated_at": "2021-11-28T01:34:25.841000Z",
"spacegroup": 14
},
{
"id": "mp-1221670",
"created_at": "2022-09-04T14:39:22.643333Z",
"structure_string": "Mn1 Cd1 Hg1 Te3\n1.0\n-3.275253 -3.275253 0.000000\n-0.004697 0.004697 -6.506811\n6.532601 -3.257346 3.260437\nMn Cd Hg Te\n1 1 1 3\ndirect\n0.333569 0.329798 0.667138 Mn\n0.998726 0.999355 0.997453 Cd\n0.667649 0.668867 0.335296 Hg\n0.493295 0.735707 0.986591 Te\n0.172801 0.412157 0.345602 Te\n0.833960 0.104115 0.667921 Te\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Mn",
"Cd",
"Hg",
"Te"
],
"chemical_system": "Cd-Hg-Mn-Te",
"density": 5.977967925285912,
"density_atomic": 0.02877177993368747,
"volume": 208.53767176826256,
"volume_molar": 20.93072021918592,
"formula_full": "Mn1 Cd1 Hg1 Te3",
"formula_reduced": "MnCdHgTe3",
"formula_anonymous": "ABCD3",
"energy": -22.509065560000003,
"energy_per_atom": -3.751510926666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.24306556,
"band_gap": 0.0405000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.9996969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.725000Z",
"spacegroup": 8
},
{
"id": "mp-1114115",
"created_at": "2022-09-04T14:39:22.663305Z",
"structure_string": "Rb2 Tl1 In1 Br6\n1.0\n0.000000 5.865259 5.865259\n5.865259 0.000000 5.865259\n5.865259 5.865259 0.000000\nRb Tl In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.768630 0.231370 0.231370 Br\n0.231370 0.231370 0.768630 Br\n0.231370 0.768630 0.768630 Br\n0.231370 0.768630 0.231370 Br\n0.768630 0.231370 0.768630 Br\n0.768630 0.768630 0.231370 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tl",
"In",
"Br"
],
"chemical_system": "Br-In-Rb-Tl",
"density": 3.9896299107132354,
"density_atomic": 0.02478040617244801,
"volume": 403.5446364522652,
"volume_molar": 24.30202603658568,
"formula_full": "Rb2 Tl1 In1 Br6",
"formula_reduced": "Rb2TlInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.18960074,
"energy_per_atom": -3.2189600740000004,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -28.985600739999995,
"band_gap": 1.8665,
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"is_magnetic": false,
"total_magnetization": 5.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.507000Z",
"spacegroup": 225
},
{
"id": "mp-770706",
"created_at": "2022-09-04T14:39:27.601155Z",
"structure_string": "Li12 Mn2 Al2 O12\n1.0\n4.560379 2.804654 0.000000\n-4.560379 2.804654 0.000000\n0.000000 0.452126 9.785492\nLi Mn Al O\n12 2 2 12\ndirect\n0.684035 0.060036 0.078477 Li\n0.619535 0.931935 0.580781 Li\n0.315292 0.373291 0.573210 Li\n0.380465 0.068065 0.419219 Li\n0.373291 0.315292 0.073210 Li\n0.315965 0.939964 0.921523 Li\n0.068065 0.380465 0.919219 Li\n0.931935 0.619535 0.080781 Li\n0.060036 0.684035 0.578477 Li\n0.939964 0.315965 0.421523 Li\n0.684708 0.626709 0.426790 Li\n0.626709 0.684708 0.926790 Li\n0.002747 0.997253 0.250000 Mn\n0.997253 0.002747 0.750000 Mn\n0.660665 0.339335 0.750000 Al\n0.339335 0.660665 0.250000 Al\n0.666450 0.958283 0.361706 O\n0.718430 0.063702 0.866830 O\n0.315110 0.374891 0.372522 O\n0.281570 0.936298 0.133170 O\n0.333550 0.041717 0.638294 O\n0.374891 0.315110 0.872522 O\n0.958283 0.666450 0.861706 O\n0.936298 0.281570 0.633170 O\n0.063702 0.718430 0.366830 O\n0.041717 0.333550 0.138294 O\n0.625109 0.684890 0.127478 O\n0.684890 0.625109 0.627478 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 2.9130192075763492,
"density_atomic": 0.11185750826373524,
"volume": 250.31846708029826,
"volume_molar": 5.383760869946366,
"formula_full": "Li12 Mn2 Al2 O12",
"formula_reduced": "Li6MnAlO6",
"formula_anonymous": "ABC6D6",
"energy": -172.35035148,
"energy_per_atom": -6.155369695714286,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -160.77035148,
"band_gap": 0.7321,
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"updated_at": "2021-11-28T01:34:30.981000Z",
"spacegroup": 15
}
]
}