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{
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"results": [
{
"id": "mp-1233666",
"created_at": "2022-09-04T14:47:24.252108Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.385310 0.115635 -0.135080\n0.203521 9.039473 -1.181227\n-0.203521 0.226674 9.113507\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.275153 0.873124 0.619972 Ba\n0.781887 0.610178 0.844503 Ba\n0.275153 0.380028 0.126876 Ba\n0.793890 0.106662 0.893338 Ba\n0.323271 0.931527 0.068473 Ba\n0.781887 0.155497 0.389822 Ba\n0.958292 0.750785 0.249215 Mg\n0.268460 0.285965 0.714035 Sc\n0.512942 0.686070 0.313930 Sc\n0.232986 0.481087 0.518913 C\n0.686127 0.508650 0.491350 C\n0.230943 0.576841 0.423159 O\n0.642658 0.648802 0.535260 O\n0.235625 0.521420 0.660715 O\n0.235625 0.339285 0.478580 O\n0.767761 0.420836 0.579164 O\n0.642658 0.464740 0.351198 O\n0.556862 0.163543 0.138305 F\n0.286366 0.126512 0.873488 F\n0.818822 0.885467 0.114533 F\n0.556862 0.861695 0.836457 F\n0.503140 0.136316 0.631120 F\n0.494534 0.638904 0.091125 F\n0.038436 0.360081 0.864281 F\n0.503140 0.368880 0.863684 F\n0.038436 0.135719 0.639919 F\n0.986549 0.904668 0.415038 F\n0.040017 0.850970 0.839518 F\n0.040017 0.160482 0.149030 F\n0.986549 0.584962 0.095332 F\n0.494534 0.908875 0.361096 F\n",
"nsites": 31,
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"elements": [
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"C",
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"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.170016568096642,
"density_atomic": 0.05879023990229201,
"volume": 527.2984095918177,
"volume_molar": 10.243436274471165,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -208.34350504,
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"energy_uncorrected": -197.75350504,
"band_gap": 0.9074,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.165000Z",
"spacegroup": 8
},
{
"id": "mp-766175",
"created_at": "2022-09-04T14:44:13.100812Z",
"structure_string": "Rb2 In2 B2 P4 H2 O18\n1.0\n5.416695 0.000000 0.000000\n0.484671 8.439662 0.000000\n1.416942 0.311155 8.477431\nRb In B P H O\n2 2 2 4 2 18\ndirect\n0.278164 0.169636 0.382644 Rb\n0.721836 0.830364 0.617356 Rb\n0.274939 0.688971 0.300065 In\n0.725061 0.311029 0.699935 In\n0.108891 0.771352 0.941164 B\n0.891109 0.228648 0.058836 B\n0.192804 0.081203 0.808998 P\n0.218078 0.568651 0.692119 P\n0.781922 0.431349 0.307881 P\n0.807196 0.918797 0.191002 P\n0.412248 0.629382 0.983232 H\n0.587752 0.370618 0.016768 H\n0.025966 0.903031 0.285517 O\n0.078194 0.428221 0.652701 O\n0.045126 0.658539 0.830312 O\n0.274603 0.690499 0.044654 O\n0.128125 0.172594 0.966120 O\n0.265567 0.691105 0.551398 O\n0.249023 0.902302 0.851675 O\n0.529657 0.481898 0.250786 O\n0.437577 0.137398 0.713228 O\n0.562423 0.862602 0.286772 O\n0.470343 0.518102 0.749214 O\n0.750977 0.097698 0.148325 O\n0.734433 0.308895 0.448602 O\n0.871875 0.827406 0.033880 O\n0.725397 0.309501 0.955346 O\n0.954874 0.341461 0.169688 O\n0.921806 0.571779 0.347299 O\n0.974034 0.096969 0.714483 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Rb",
"In",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-In-O-P-Rb",
"density": 3.582451860165044,
"density_atomic": 0.07741008688188576,
"volume": 387.5463936085584,
"volume_molar": 7.779529777803678,
"formula_full": "Rb2 In2 B2 P4 H2 O18",
"formula_reduced": "RbInBP2HO9",
"formula_anonymous": "ABCDE2F9",
"energy": -213.9472015,
"energy_per_atom": -7.1315733833333335,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -201.5812015,
"band_gap": 3.8236,
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"is_magnetic": false,
"total_magnetization": 0.0006058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.374000Z",
"spacegroup": 2
},
{
"id": "mp-1221089",
"created_at": "2022-09-04T14:42:14.180721Z",
"structure_string": "Na1 Ca1 Mg1 Al1 Si4 O12\n1.0\n4.425105 4.849260 0.000000\n-4.425105 4.849260 0.000000\n0.000000 1.590380 5.076192\nNa Ca Mg Al Si O\n1 1 1 1 4 12\ndirect\n0.299541 0.700459 0.500000 Na\n0.699083 0.300917 0.000000 Ca\n0.909987 0.090013 0.500000 Mg\n0.098776 0.901224 0.000000 Al\n0.805788 0.622616 0.471006 Si\n0.377384 0.194212 0.528994 Si\n0.195754 0.384471 0.017735 Si\n0.615529 0.804246 0.982265 Si\n0.893564 0.388046 0.561063 O\n0.611954 0.106436 0.438937 O\n0.105038 0.622209 0.947980 O\n0.377791 0.894962 0.052020 O\n0.973079 0.807840 0.361246 O\n0.192160 0.026921 0.638754 O\n0.034094 0.193508 0.096958 O\n0.806492 0.965906 0.903042 O\n0.656789 0.629628 0.250844 O\n0.370372 0.343211 0.749156 O\n0.334312 0.357486 0.250378 O\n0.642514 0.665688 0.749622 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-Mg-Na-O-Si",
"density": 3.191344397950569,
"density_atomic": 0.09180427588407969,
"volume": 217.8547764513038,
"volume_molar": 6.559760645140424,
"formula_full": "Na1 Ca1 Mg1 Al1 Si4 O12",
"formula_reduced": "NaCaMgAl(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -154.76291923,
"energy_per_atom": -7.7381459615,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -146.51891923,
"band_gap": 5.0296,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.426000Z",
"spacegroup": 5
},
{
"id": "mp-697127",
"created_at": "2022-09-04T14:42:10.751977Z",
"structure_string": "K6 H2 Pd2 S4 Cl4 O12\n1.0\n5.311818 -7.658107 0.000000\n5.311818 7.658107 0.000000\n0.000000 0.000000 7.144028\nK H Pd S Cl O\n6 2 2 4 4 12\ndirect\n0.418500 0.863617 0.095273 K\n0.863617 0.418500 0.095273 K\n0.581500 0.136383 0.595273 K\n0.136383 0.581500 0.595273 K\n0.878882 0.878882 0.273176 K\n0.121118 0.121118 0.773176 K\n0.511247 0.511247 0.521772 H\n0.488753 0.488753 0.021772 H\n0.751983 0.751983 0.749972 Pd\n0.248017 0.248017 0.249972 Pd\n0.539035 0.757242 0.591946 S\n0.757242 0.539035 0.591946 S\n0.460965 0.242758 0.091946 S\n0.242758 0.460965 0.091946 S\n0.768962 0.991016 0.899175 Cl\n0.991016 0.768962 0.899175 Cl\n0.231038 0.008984 0.399175 Cl\n0.008984 0.231038 0.399175 Cl\n0.437268 0.816701 0.702509 O\n0.816701 0.437268 0.702509 O\n0.562732 0.183299 0.202509 O\n0.183299 0.562732 0.202509 O\n0.597400 0.854220 0.422749 O\n0.854220 0.597400 0.422749 O\n0.402600 0.145780 0.922749 O\n0.145780 0.402600 0.922749 O\n0.437664 0.594673 0.528038 O\n0.594673 0.437664 0.528038 O\n0.562336 0.405327 0.028038 O\n0.405327 0.562336 0.028038 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"K",
"H",
"Pd",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-K-O-Pd-S",
"density": 2.604192019512031,
"density_atomic": 0.05161589885282424,
"volume": 581.2162660489735,
"volume_molar": 11.667220553828425,
"formula_full": "K6 H2 Pd2 S4 Cl4 O12",
"formula_reduced": "K3HPdS2(ClO3)2",
"formula_anonymous": "ABC2D2E3F6",
"energy": -161.97415693,
"energy_per_atom": -5.399138564333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -151.27415693,
"band_gap": 2.0652,
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"updated_at": "2021-11-28T01:35:35.821000Z",
"spacegroup": 36
},
{
"id": "mp-1234487",
"created_at": "2022-09-04T14:43:12.139715Z",
"structure_string": "Sr4 Ca1 Mn2 Cu3 S4 O4\n1.0\n-4.569131 3.865663 -0.281837\n-4.485611 -3.890196 -0.474445\n-1.612488 2.205497 9.496907\nSr Ca Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.170182 0.914499 0.377445 Sr\n0.981599 0.530156 0.139281 Sr\n0.126864 0.451833 0.778237 Sr\n0.674794 0.005929 0.773745 Sr\n0.544158 0.074054 0.109539 Ca\n0.553276 0.545395 0.974918 Mn\n0.095405 0.997636 0.965602 Mn\n0.587745 0.280123 0.405544 Cu\n0.526664 0.688421 0.532280 Cu\n0.899148 0.426240 0.481657 Cu\n0.198786 0.929812 0.684901 S\n0.662205 0.484648 0.700160 S\n0.249959 0.401011 0.351447 S\n0.687295 0.895004 0.362709 S\n0.331598 0.265675 0.959979 O\n0.824897 0.772796 0.965676 O\n0.812387 0.273593 0.992761 O\n0.281371 0.813174 0.094120 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Ca-Cu-Mn-O-S-Sr",
"density": 4.362717566757806,
"density_atomic": 0.0535374495631356,
"volume": 336.21325160013413,
"volume_molar": 11.248464036185016,
"formula_full": "Sr4 Ca1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4CaMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -109.09980852,
"energy_per_atom": -6.061100473333333,
"energy_above_hull": null,
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"energy_uncorrected": -101.00380852,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.914461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.625000Z",
"spacegroup": 1
},
{
"id": "mp-1181015",
"created_at": "2022-09-04T14:42:10.088627Z",
"structure_string": "Mo6 C14 Br6 N2 Cl6 O14\n1.0\n7.247982 0.000000 0.000000\n-3.520622 12.495649 0.000000\n-0.665620 -2.401166 14.255308\nMo C Br N Cl O\n6 14 6 2 6 14\ndirect\n0.248257 0.809554 0.728724 Mo\n0.751743 0.190446 0.271276 Mo\n0.347943 0.558277 0.706420 Mo\n0.652057 0.441723 0.293580 Mo\n0.397175 0.718981 0.929320 Mo\n0.602825 0.281019 0.070680 Mo\n0.945334 0.603814 0.620819 C\n0.054666 0.396186 0.379181 C\n0.178600 0.471947 0.903746 C\n0.821400 0.528053 0.096254 C\n0.063927 0.832988 0.943428 C\n0.936072 0.167012 0.056572 C\n0.956407 0.194458 0.635961 C\n0.043593 0.805542 0.364039 C\n0.755408 0.071060 0.631726 C\n0.244592 0.928940 0.368274 C\n0.913242 0.122397 0.707347 C\n0.086758 0.877603 0.292653 C\n0.757357 0.169690 0.590422 C\n0.242643 0.830310 0.409578 C\n0.429096 0.724086 0.604278 Br\n0.570904 0.275914 0.395722 Br\n0.516689 0.905355 0.867976 Br\n0.483311 0.094645 0.132024 Br\n0.632117 0.612959 0.860375 Br\n0.367883 0.387041 0.139625 Br\n0.764476 0.189729 0.698548 N\n0.235524 0.810271 0.301452 N\n0.207595 0.964900 0.672618 Cl\n0.792405 0.035100 0.327382 Cl\n0.429620 0.411530 0.609147 Cl\n0.570380 0.588470 0.390853 Cl\n0.561942 0.764470 0.084089 Cl\n0.438058 0.235530 0.915911 Cl\n0.955121 0.697361 0.640761 O\n0.044879 0.302639 0.359239 O\n0.939681 0.512355 0.602634 O\n0.060319 0.487645 0.397366 O\n0.138869 0.399037 0.841875 O\n0.861131 0.600963 0.158125 O\n0.217234 0.546772 0.966493 O\n0.782766 0.453228 0.033507 O\n0.134391 0.786852 0.993610 O\n0.865609 0.213148 0.006390 O\n0.998833 0.878591 0.892403 O\n0.001167 0.121409 0.107597 O\n0.232051 0.673651 0.798085 O\n0.767949 0.326349 0.201915 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Mo",
"C",
"Br",
"N",
"Cl",
"O"
],
"chemical_system": "Br-C-Cl-Mo-N-O",
"density": 2.1709646428935394,
"density_atomic": 0.037178229902463854,
"volume": 1291.0781423948044,
"volume_molar": 16.198029803460077,
"formula_full": "Mo6 C14 Br6 N2 Cl6 O14",
"formula_reduced": "Mo3C7Br3NCl3O7",
"formula_anonymous": "AB3C3D3E7F7",
"energy": -324.13024627,
"energy_per_atom": -6.752713463958333,
"energy_above_hull": null,
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"energy_uncorrected": -287.69024627,
"band_gap": 0.3186,
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"updated_at": "2021-11-28T01:35:44.812000Z",
"spacegroup": 2
},
{
"id": "mp-977569",
"created_at": "2022-09-04T14:42:10.742011Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n2.566393 9.320962 0.000000\n-2.566393 9.320962 0.000000\n0.000000 2.180076 6.059433\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.305926 0.690140 0.739886 Na\n0.309860 0.694074 0.260114 Na\n0.789325 0.124263 0.540662 H\n0.701028 0.210982 0.050918 H\n0.641694 0.025746 0.901114 H\n0.082121 0.556953 0.450890 H\n0.636857 0.891082 0.343578 H\n0.967188 0.543649 0.107029 H\n0.456351 0.032812 0.892971 H\n0.108918 0.363143 0.656422 H\n0.443047 0.917879 0.549110 H\n0.974254 0.358306 0.098886 H\n0.789018 0.298972 0.949082 H\n0.875737 0.210675 0.459338 H\n0.365173 0.310222 0.666729 C\n0.689778 0.634827 0.333271 C\n0.493125 0.111380 0.835895 N\n0.162025 0.425841 0.591797 N\n0.574159 0.837975 0.408203 N\n0.888620 0.506875 0.164105 N\n0.960797 0.803116 0.113220 Cl\n0.196884 0.039203 0.886780 Cl\n0.624680 0.375320 0.000000 O\n0.957594 0.042406 0.500000 O\n0.431501 0.388557 0.582239 O\n0.611443 0.568499 0.417761 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.5638972102080384,
"density_atomic": 0.08968658032731569,
"volume": 289.89844305705145,
"volume_molar": 6.71465088536311,
"formula_full": "Na2 H12 C2 N4 Cl2 O4",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy": -145.99299030999998,
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"updated_at": "2021-11-28T01:35:39.016000Z",
"spacegroup": 5
},
{
"id": "mp-776757",
"created_at": "2022-09-04T14:42:10.428541Z",
"structure_string": "Li4 Co2 Ni3 Sn1 P6 O24\n1.0\n8.407678 0.000000 0.000000\n3.855166 7.591995 0.000000\n3.851370 2.423031 7.196681\nLi Co Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.746667 0.147904 0.352083 Li\n0.294949 0.844388 0.640174 Li\n0.636179 0.294664 0.848210 Li\n0.848948 0.636940 0.297863 Li\n0.016581 0.001162 0.998814 Co\n0.487749 0.503463 0.498840 Co\n0.142939 0.147563 0.145081 Ni\n0.355639 0.355867 0.352533 Ni\n0.646089 0.646847 0.650180 Ni\n0.852756 0.847924 0.851913 Sn\n0.250437 0.542824 0.953508 P\n0.551568 0.954290 0.251668 P\n0.944876 0.248309 0.542910 P\n0.057041 0.744683 0.440883 P\n0.439217 0.055365 0.747438 P\n0.746287 0.440803 0.054433 P\n0.109895 0.303665 0.498552 O\n0.314107 0.515175 0.105643 O\n0.056394 0.910463 0.257832 O\n0.545309 0.101911 0.309861 O\n0.021158 0.809698 0.603222 O\n0.251283 0.595862 0.427289 O\n0.248622 0.075514 0.901785 O\n0.446351 0.240596 0.586396 O\n0.173022 0.398351 0.987629 O\n0.599497 0.424584 0.250727 O\n0.100453 0.752075 0.919518 O\n0.393459 0.004575 0.183727 O\n0.600458 0.015656 0.819508 O\n0.898214 0.246822 0.076967 O\n0.404906 0.565332 0.754921 O\n0.812667 0.601042 0.020638 O\n0.565184 0.757073 0.407492 O\n0.757587 0.915321 0.098751 O\n0.748782 0.406142 0.569978 O\n0.956295 0.178209 0.401855 O\n0.475800 0.895927 0.686029 O\n0.921424 0.096601 0.749889 O\n0.682618 0.477186 0.896581 O\n0.898585 0.676218 0.481678 O\n",
"nsites": 40,
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"elements": [
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"Co",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P-Sn",
"density": 3.6518521632165806,
"density_atomic": 0.08707545545777447,
"volume": 459.3716999780405,
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