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{
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"results": [
{
"id": "mp-6748",
"created_at": "2022-09-04T14:40:41.536928Z",
"structure_string": "Cs4 Ti2 Si12 O30\n1.0\n3.818985 6.594783 0.000000\n-3.818985 6.594783 0.000000\n0.000000 4.202017 14.877371\nCs Ti Si O\n4 2 12 30\ndirect\n0.855101 0.580744 0.306558 Cs\n0.580744 0.855101 0.806558 Cs\n0.112710 0.371249 0.981194 Cs\n0.371249 0.112710 0.481194 Cs\n0.702902 0.221273 0.900557 Ti\n0.221273 0.702902 0.400557 Ti\n0.588851 0.451834 0.539597 Si\n0.451834 0.588851 0.039597 Si\n0.018550 0.345068 0.740659 Si\n0.345068 0.018550 0.240659 Si\n0.866416 0.628985 0.553328 Si\n0.628985 0.866416 0.053328 Si\n0.361151 0.470211 0.743667 Si\n0.470211 0.361151 0.243667 Si\n0.980693 0.918450 0.062597 Si\n0.918450 0.980693 0.562597 Si\n0.065814 0.933561 0.749554 Si\n0.933561 0.065814 0.249554 Si\n0.567398 0.054848 0.973280 O\n0.054848 0.567398 0.473280 O\n0.516852 0.312448 0.812718 O\n0.312448 0.516852 0.312718 O\n0.902706 0.975672 0.839378 O\n0.975672 0.902706 0.339378 O\n0.510042 0.457008 0.960785 O\n0.457008 0.510042 0.460785 O\n0.788069 0.225925 0.530539 O\n0.225925 0.788069 0.030539 O\n0.843241 0.372804 0.825871 O\n0.372804 0.843241 0.325871 O\n0.154778 0.102955 0.722931 O\n0.102955 0.154778 0.222931 O\n0.673576 0.619259 0.527875 O\n0.619259 0.673576 0.027875 O\n0.923987 0.480770 0.648685 O\n0.480770 0.923987 0.148685 O\n0.882279 0.124989 0.994037 O\n0.124989 0.882279 0.494037 O\n0.709097 0.270866 0.258920 O\n0.270866 0.709097 0.758920 O\n0.443764 0.460001 0.139217 O\n0.460001 0.443764 0.639217 O\n0.947822 0.960192 0.165769 O\n0.960192 0.947822 0.665769 O\n0.774317 0.868714 0.570049 O\n0.868714 0.774317 0.070049 O\n0.420666 0.167432 0.262794 O\n0.167432 0.420666 0.762794 O\n",
"nsites": 48,
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"elements": [
"Cs",
"Ti",
"Si",
"O"
],
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"density": 3.2005236720829706,
"density_atomic": 0.06405257389333022,
"volume": 749.3844053782549,
"volume_molar": 9.401871609451566,
"formula_full": "Cs4 Ti2 Si12 O30",
"formula_reduced": "Cs2Ti(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -386.37567037,
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"energy_uncorrected": -365.76567037,
"band_gap": 3.5085,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:03.868000Z",
"spacegroup": 9
},
{
"id": "mp-1212333",
"created_at": "2022-09-04T14:40:26.115435Z",
"structure_string": "Ho4 Mg2 Ti2 O12\n1.0\n5.631166 0.000000 0.000000\n0.000000 5.318657 0.000000\n0.000000 5.239893 7.711945\nHo Mg Ti O\n4 2 2 12\ndirect\n0.065205 0.726369 0.754671 Ho\n0.934795 0.273631 0.245329 Ho\n0.565205 0.273631 0.745329 Ho\n0.434795 0.726369 0.254671 Ho\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.450745 0.875867 0.742281 O\n0.549255 0.124133 0.257719 O\n0.950745 0.124133 0.757719 O\n0.049255 0.875867 0.242281 O\n0.794407 0.747655 0.566703 O\n0.205593 0.252345 0.433297 O\n0.294407 0.252345 0.933297 O\n0.705593 0.747655 0.066703 O\n0.311918 0.644840 0.554102 O\n0.688082 0.355160 0.445898 O\n0.811918 0.355160 0.945898 O\n0.188082 0.644840 0.054102 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mg",
"Ti",
"O"
],
"chemical_system": "Ho-Mg-O-Ti",
"density": 7.160931560938913,
"density_atomic": 0.08658960499091264,
"volume": 230.97460719562065,
"volume_molar": 6.954807982588682,
"formula_full": "Ho4 Mg2 Ti2 O12",
"formula_reduced": "Ho2MgTiO6",
"formula_anonymous": "ABC2D6",
"energy": -170.89475569999996,
"energy_per_atom": -8.544737784999999,
"energy_above_hull": null,
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"energy_uncorrected": -162.6507557,
"band_gap": 3.2261999999999995,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.227000Z",
"spacegroup": 14
},
{
"id": "mp-755175",
"created_at": "2022-09-04T14:40:25.808737Z",
"structure_string": "Al8 O12\n1.0\n2.423245 -4.197183 0.000000\n2.423245 4.197183 0.000000\n0.000000 0.000000 9.085887\nAl O\n8 12\ndirect\n0.333333 0.666667 0.962846 Al\n0.333333 0.666667 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.537154 Al\n0.666667 0.333333 0.037154 Al\n0.666667 0.333333 0.750000 Al\n0.666667 0.333333 0.462846 Al\n0.031827 0.676603 0.111905 O\n0.968173 0.644776 0.611905 O\n0.031827 0.355224 0.388095 O\n0.968173 0.323397 0.888095 O\n0.323397 0.355224 0.111905 O\n0.355224 0.323397 0.611905 O\n0.323397 0.968173 0.388095 O\n0.355224 0.031827 0.888095 O\n0.644776 0.676603 0.388095 O\n0.676603 0.644776 0.888095 O\n0.644776 0.968173 0.111905 O\n0.676603 0.031827 0.611905 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.6643065454969523,
"density_atomic": 0.10821250193400807,
"volume": 184.82152840525515,
"volume_molar": 5.565106297673925,
"formula_full": "Al8 O12",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -156.43092309,
"energy_per_atom": -7.8215461545,
"energy_above_hull": null,
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"band_gap": 5.4924,
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"updated_at": "2021-11-28T01:34:57.255000Z",
"spacegroup": 163
},
{
"id": "mp-1522191",
"created_at": "2022-09-04T14:40:34.808584Z",
"structure_string": "K1 Tb1 Pr1 Nb1 O6\n1.0\n0.000000 -4.220808 -4.220808\n4.220808 0.000000 -4.220808\n4.220808 -4.220808 -0.000000\nK Tb Pr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Pr\n-0.000000 0.000000 0.000000 Nb\n0.762830 0.237170 0.237170 O\n0.237170 0.762830 0.762830 O\n0.762830 0.237170 0.762830 O\n0.237170 0.762830 0.237170 O\n0.762830 0.762830 0.237170 O\n0.237170 0.237170 0.762830 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Tb",
"Pr",
"Nb",
"O"
],
"chemical_system": "K-Nb-O-Pr-Tb",
"density": 5.828136812911709,
"density_atomic": 0.06649411547663078,
"volume": 150.38924765477148,
"volume_molar": 9.056652181675338,
"formula_full": "K1 Tb1 Pr1 Nb1 O6",
"formula_reduced": "KTbPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.93309398,
"energy_per_atom": -8.193309398,
"energy_above_hull": null,
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"energy_uncorrected": -77.81109398,
"band_gap": 2.3999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.930000Z",
"spacegroup": 216
},
{
"id": "mp-13068",
"created_at": "2022-09-04T14:40:18.966202Z",
"structure_string": "Lu2 O3\n1.0\n1.783920 -3.089840 0.000000\n1.783920 3.089840 0.000000\n0.000000 0.000000 5.767486\nLu O\n2 3\ndirect\n0.666667 0.333333 0.749473 Lu\n0.333333 0.666667 0.250527 Lu\n0.666667 0.333333 0.353973 O\n0.333333 0.666667 0.646027 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
"Lu",
"O"
],
"chemical_system": "Lu-O",
"density": 10.39274496941692,
"density_atomic": 0.07863974454723589,
"volume": 63.581081408481566,
"volume_molar": 7.657884438297902,
"formula_full": "Lu2 O3",
"formula_reduced": "Lu2O3",
"formula_anonymous": "A2B3",
"energy": -44.04372659,
"energy_per_atom": -8.808745318,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 4.0883,
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"updated_at": "2021-11-28T01:34:51.386000Z",
"spacegroup": 164
},
{
"id": "mp-1233125",
"created_at": "2022-09-04T14:40:35.115230Z",
"structure_string": "Rb4 Ca1 Se4 O14\n1.0\n8.201933 4.314656 0.064008\n7.887304 -3.795648 -0.161398\n-0.480491 -0.254645 -7.654691\nRb Ca Se O\n4 1 4 14\ndirect\n0.181521 0.409564 0.279053 Rb\n0.449072 0.807517 0.152227 Rb\n0.744664 0.573765 0.676183 Rb\n0.558416 0.192571 0.802878 Rb\n0.093130 0.836450 0.545153 Ca\n0.694550 0.094148 0.327745 Se\n0.882722 0.277259 0.158427 Se\n0.305917 0.026695 0.633792 Se\n0.085549 0.684024 0.886216 Se\n0.598365 0.279431 0.453540 O\n0.722429 0.371386 0.997591 O\n0.331428 0.831529 0.525369 O\n0.244758 0.621957 0.045605 O\n0.569770 0.106951 0.157590 O\n0.837581 0.425899 0.318604 O\n0.460568 0.920696 0.809263 O\n0.181703 0.565600 0.699693 O\n0.825486 0.881438 0.429219 O\n0.089770 0.163652 0.102246 O\n0.397406 0.092011 0.496853 O\n0.945203 0.639583 0.945740 O\n0.893717 0.075999 0.256697 O\n0.977107 0.913541 0.816983 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
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"Ca",
"Se",
"O"
],
"chemical_system": "Ca-O-Rb-Se",
"density": 3.0701961299102205,
"density_atomic": 0.04613358458050647,
"volume": 498.5521981250628,
"volume_molar": 13.053702231811027,
"formula_full": "Rb4 Ca1 Se4 O14",
"formula_reduced": "Rb4Ca(Se2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -128.49158435,
"energy_per_atom": -5.586590623913044,
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"updated_at": "2021-11-28T01:35:04.072000Z",
"spacegroup": 1
},
{
"id": "mp-1244934",
"created_at": "2022-09-04T14:40:19.153762Z",
"structure_string": "Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n",
"nsites": 100,
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"elements": [
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"N"
],
"chemical_system": "Ga-N",
"density": 4.387677692162994,
"density_atomic": 0.06311550783258221,
"volume": 1584.396663103087,
"volume_molar": 9.541459724881088,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.28643444,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:57.549000Z",
"spacegroup": 1
},
{
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