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{
"count": 146323,
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"results": [
{
"id": "mp-567146",
"created_at": "2022-09-04T14:47:20.456145Z",
"structure_string": "Si6 P2 H54 C18 Br2 N4\n1.0\n9.205100 0.000000 0.000000\n4.444472 8.676585 0.000000\n1.912699 2.401826 12.294976\nSi P H C Br N\n6 2 54 18 2 4\ndirect\n0.211006 0.016888 0.766398 Si\n0.116599 0.552049 0.205410 Si\n0.230239 0.727022 0.333624 Si\n0.788994 0.983112 0.233602 Si\n0.883401 0.447951 0.794590 Si\n0.769761 0.272978 0.666376 Si\n0.098735 0.918863 0.062453 P\n0.901265 0.081137 0.937547 P\n0.255673 0.404706 0.056746 H\n0.626300 0.508534 0.912339 H\n0.850779 0.618576 0.607107 H\n0.961233 0.033545 0.589195 H\n0.368500 0.752943 0.725582 H\n0.842004 0.186814 0.291026 H\n0.785893 0.754956 0.373797 H\n0.149221 0.381424 0.392893 H\n0.147885 0.134552 0.569277 H\n0.152042 0.017438 0.294204 H\n0.655616 0.652611 0.673507 H\n0.642242 0.938660 0.406653 H\n0.344384 0.347389 0.326493 H\n0.373700 0.491466 0.087661 H\n0.443660 0.741806 0.190485 H\n0.495123 0.925691 0.806803 H\n0.556340 0.258194 0.809515 H\n0.319764 0.600863 0.519622 H\n0.374826 0.103823 0.854583 H\n0.717079 0.530870 0.534962 H\n0.282921 0.469130 0.465038 H\n0.752453 0.082260 0.580416 H\n0.221696 0.273865 0.285985 H\n0.377746 0.924631 0.931008 H\n0.157996 0.813186 0.708974 H\n0.847958 0.982562 0.705796 H\n0.835642 0.575881 0.265795 H\n0.928060 0.458338 0.165156 H\n0.504877 0.074309 0.193197 H\n0.235189 0.745495 0.841047 H\n0.200382 0.607157 0.007235 H\n0.503458 0.456309 0.745610 H\n0.842186 0.665525 0.126077 H\n0.214107 0.245044 0.626203 H\n0.625174 0.896177 0.145417 H\n0.799618 0.392843 0.992765 H\n0.071940 0.541662 0.834844 H\n0.157814 0.334475 0.873923 H\n0.778304 0.726135 0.714015 H\n0.680236 0.399137 0.480378 H\n0.116266 0.630543 0.512248 H\n0.038767 0.966455 0.410805 H\n0.764811 0.254505 0.158953 H\n0.474823 0.330920 0.678308 H\n0.631500 0.247057 0.274418 H\n0.852115 0.865448 0.430723 H\n0.883734 0.369457 0.487752 H\n0.164358 0.424119 0.734205 H\n0.496542 0.543691 0.254390 H\n0.744327 0.595294 0.943254 H\n0.525177 0.669080 0.321692 H\n0.622254 0.075369 0.068992 H\n0.247547 0.917740 0.419584 H\n0.357758 0.061340 0.593347 H\n0.622096 0.007769 0.151656 C\n0.158147 0.926989 0.366202 C\n0.762822 0.407050 0.530680 C\n0.248691 0.511333 0.077199 C\n0.910654 0.566360 0.189291 C\n0.756340 0.185923 0.239991 C\n0.556735 0.335704 0.730811 C\n0.767653 0.874188 0.374199 C\n0.232347 0.125812 0.625801 C\n0.089346 0.433640 0.810709 C\n0.377904 0.992231 0.848344 C\n0.237178 0.592950 0.469320 C\n0.782047 0.625895 0.685890 C\n0.443265 0.664296 0.269189 C\n0.217953 0.374105 0.314110 C\n0.243660 0.814077 0.760009 C\n0.751309 0.488667 0.922801 C\n0.841853 0.073011 0.633798 C\n0.133563 0.137872 0.082127 Br\n0.866437 0.862128 0.917873 Br\n0.007100 0.126812 0.823931 N\n0.902535 0.275993 0.754640 N\n0.992900 0.873188 0.176069 N\n0.097465 0.724007 0.245360 N\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.2123074190449494,
"density_atomic": 0.08757767862168205,
"volume": 981.9853797621504,
"volume_molar": 6.876342071150844,
"formula_full": "Si6 P2 H54 C18 Br2 N4",
"formula_reduced": "Si3PH27C9BrN2",
"formula_anonymous": "ABC2D3E9F27",
"energy": -449.85738038,
"energy_per_atom": -5.230899771860465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.3453803800001,
"band_gap": 3.0314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.941000Z",
"spacegroup": 2
},
{
"id": "mp-1235305",
"created_at": "2022-09-04T14:47:21.080520Z",
"structure_string": "Sr2 Li1 Pr2 Fe2 Ru2 O12\n1.0\n-0.091341 -5.939375 0.061514\n-5.515182 -0.095138 0.061520\n0.086322 0.085416 -7.934650\nSr Li Pr Fe Ru O\n2 1 2 2 2 12\ndirect\n0.563406 0.512056 0.753510 Sr\n0.945314 0.041516 0.251399 Sr\n0.728989 0.643834 0.136538 Li\n0.066441 0.984307 0.744330 Pr\n0.398955 0.464904 0.279747 Pr\n0.044728 0.512551 0.983311 Fe\n0.508838 0.993089 0.504904 Fe\n0.990026 0.502289 0.502886 Ru\n0.504996 0.011493 0.000990 Ru\n0.989331 0.413404 0.750400 O\n0.471835 0.072416 0.753779 O\n0.007126 0.577288 0.244390 O\n0.531948 0.889349 0.248799 O\n0.209934 0.204493 0.466209 O\n0.679913 0.314807 0.055757 O\n0.812523 0.812042 0.952774 O\n0.280190 0.708381 0.539777 O\n0.793892 0.799115 0.548008 O\n0.298027 0.721510 0.955914 O\n0.215005 0.212996 0.045715 O\n0.696674 0.298635 0.464198 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Pr",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Li-O-Pr-Ru-Sr",
"density": 6.199065204120832,
"density_atomic": 0.08083615885717561,
"volume": 259.7847336747358,
"volume_molar": 7.449810635658909,
"formula_full": "Sr2 Li1 Pr2 Fe2 Ru2 O12",
"formula_reduced": "Sr2LiPr2Fe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -159.28442266,
"energy_per_atom": -7.584972507619047,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -146.52842266,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.1086753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.583000Z",
"spacegroup": 1
},
{
"id": "mp-1234222",
"created_at": "2022-09-04T14:47:21.201971Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.157351 -0.035157 -0.332918\n-3.099105 5.216952 0.358914\n-0.934714 0.597560 16.036812\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.285228 0.698703 0.379423 Ba\n0.395144 0.614620 0.770725 Ba\n0.705499 0.313000 0.640983 Ba\n0.733317 0.274126 0.890535 Ba\n0.390435 0.571690 0.009987 Ba\n0.587366 0.386254 0.237635 Ba\n0.175203 0.737417 0.165426 Ca\n0.064860 0.940797 0.813431 Nb\n0.928199 0.083783 0.193487 Nb\n0.015537 0.969989 0.011925 Ir\n0.672327 0.326451 0.435136 Cl\n0.304312 0.700437 0.578558 Cl\n0.238685 0.198466 0.911938 O\n0.357504 0.142887 0.748729 O\n0.155081 0.373295 0.263781 O\n0.837111 0.640675 0.751929 O\n0.886099 0.133486 0.764345 O\n0.795889 0.774755 0.113651 O\n0.059375 0.858439 0.270553 O\n0.245744 0.149170 0.114077 O\n0.906261 0.332112 0.112597 O\n0.784890 0.780997 0.913060 O\n0.597685 0.925208 0.238762 O\n0.211582 0.739908 0.879149 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.889749670302952,
"density_atomic": 0.046959270653580916,
"volume": 511.0811915510417,
"volume_molar": 12.8241786471204,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.37852257,
"energy_per_atom": -7.26577177375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -164.90652257,
"band_gap": 0.1696999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.104000Z",
"spacegroup": 1
},
{
"id": "mp-1233279",
"created_at": "2022-09-04T14:45:33.918189Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n5.983844 -0.000575 -0.002508\n-2.992420 5.181738 0.000554\n-0.006103 -0.002179 15.819756\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333621 0.666727 0.368868 Ba\n0.333410 0.666622 0.784193 Ba\n0.666375 0.333002 0.633799 Ba\n0.667069 0.333453 0.870927 Ba\n0.333371 0.666659 0.046598 Ba\n0.666475 0.332988 0.242801 Ba\n0.666467 0.333361 0.057902 Mg\n0.000117 0.000014 0.816522 Nb\n0.999919 0.999860 0.194202 Nb\n0.000047 0.000092 0.001069 Ir\n0.666636 0.333501 0.432018 Cl\n0.333225 0.666577 0.579561 Cl\n0.150813 0.301624 0.911441 O\n0.321439 0.160791 0.751857 O\n0.159782 0.319485 0.254066 O\n0.839198 0.678528 0.751818 O\n0.839270 0.160732 0.751827 O\n0.847060 0.694260 0.095486 O\n0.159772 0.840275 0.254097 O\n0.305865 0.152982 0.095644 O\n0.847024 0.152929 0.095443 O\n0.698527 0.849367 0.911369 O\n0.680329 0.840151 0.253965 O\n0.150856 0.849353 0.911492 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Mg-Nb-O",
"density": 5.0416131118260505,
"density_atomic": 0.04893053077977801,
"volume": 490.49130711491705,
"volume_molar": 12.30753205417675,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -170.71070073,
"energy_per_atom": -7.11294586375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -161.23870073,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.9956186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.055000Z",
"spacegroup": 156
},
{
"id": "mp-667200",
"created_at": "2022-09-04T14:47:26.054864Z",
"structure_string": "Na4 Ca8 Ti4 Si8 O32 F4\n1.0\n-5.803613 0.000000 0.000000\n-0.006480 -7.631872 0.000000\n0.109371 3.808756 19.067321\nNa Ca Ti Si O F\n4 8 4 8 32 4\ndirect\n0.737020 0.995795 0.508126 Na\n0.020644 0.004913 0.003515 Na\n0.020268 0.498670 0.003379 Na\n0.733213 0.519565 0.508979 Na\n0.909199 0.334462 0.669359 Ca\n0.538206 0.659313 0.326091 Ca\n0.217433 0.663144 0.823600 Ca\n0.530193 0.160354 0.322871 Ca\n0.808167 0.835434 0.177057 Ca\n0.225102 0.157391 0.822288 Ca\n0.820881 0.339799 0.176855 Ca\n0.942971 0.836000 0.673786 Ca\n0.257892 0.262531 0.516550 Ti\n0.463640 0.262191 0.025614 Ti\n0.595569 0.735550 0.971780 Ti\n0.181245 0.733747 0.474327 Ti\n0.713198 0.943324 0.847585 Si\n0.422149 0.100122 0.647846 Si\n0.311275 0.057935 0.153199 Si\n0.312909 0.594737 0.151843 Si\n0.043506 0.936321 0.347115 Si\n0.044001 0.402853 0.349547 Si\n0.425497 0.549466 0.648954 Si\n0.713615 0.404915 0.844367 Si\n0.296488 0.722792 0.950176 O\n0.290048 0.904118 0.311394 O\n0.335703 0.481532 0.072645 O\n0.322654 0.221060 0.942175 O\n0.328030 0.096407 0.074531 O\n0.763927 0.273695 0.047181 O\n0.685825 0.608191 0.665910 O\n0.938213 0.400566 0.795808 O\n0.481306 0.725284 0.453501 O\n0.388326 0.480386 0.565331 O\n0.390184 0.092337 0.564551 O\n0.680103 0.054298 0.666142 O\n0.948646 0.896814 0.804867 O\n0.031348 0.514571 0.429595 O\n0.196602 0.085019 0.693155 O\n0.732806 0.911453 0.927158 O\n0.544241 0.100132 0.197978 O\n0.751457 0.527802 0.921214 O\n0.465042 0.908304 0.812719 O\n0.289441 0.403557 0.313619 O\n0.056378 0.090528 0.183303 O\n0.959604 0.273452 0.545336 O\n0.201947 0.611403 0.694858 O\n0.055418 0.589303 0.179316 O\n0.403559 0.217949 0.435459 O\n0.028450 0.898896 0.426207 O\n0.808051 0.409639 0.306137 O\n0.057608 0.781705 0.558555 O\n0.541519 0.596542 0.198463 O\n0.458581 0.404038 0.814112 O\n0.806514 0.889015 0.304186 O\n0.729042 0.774515 0.056080 O\n0.314934 0.816977 0.132201 F\n0.998264 0.178195 0.366454 F\n0.748043 0.186507 0.866571 F\n0.456908 0.337490 0.674481 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Ti",
"density": 2.7855483416246014,
"density_atomic": 0.07104475970070159,
"volume": 844.5380103017997,
"volume_molar": 8.47654462534628,
"formula_full": "Na4 Ca8 Ti4 Si8 O32 F4",
"formula_reduced": "NaCa2TiSi2O8F",
"formula_anonymous": "ABCD2E2F8",
"energy": -454.44892231,
"energy_per_atom": -7.5741487051666665,
"energy_above_hull": null,
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"energy_uncorrected": -430.61692231,
"band_gap": 3.6176,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.91e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.485000Z",
"spacegroup": 1
},
{
"id": "mp-696633",
"created_at": "2022-09-04T14:47:26.249196Z",
"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.676526 0.000000 0.000000\n-2.820041 -6.624920 0.000000\n-3.219325 0.358254 -22.184828\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.555876 0.270378 0.132115 Ca\n0.044331 0.758340 0.069434 Ca\n0.163710 0.255332 0.328544 Ca\n0.633626 0.739862 0.266274 Ca\n0.777606 0.238007 0.521962 Ca\n0.231565 0.726232 0.464434 Ca\n0.332589 0.193834 0.740676 Ca\n0.737444 0.861417 0.689836 Ca\n0.991793 0.206352 0.938852 Ca\n0.455309 0.819314 0.865895 Ca\n0.878586 0.551061 0.798193 Ta\n0.532397 0.525820 0.996506 Ti\n0.513190 0.011311 0.005649 Ti\n0.096338 0.500879 0.198608 Ti\n0.098236 0.002669 0.200422 Ti\n0.698411 0.497412 0.394961 Ti\n0.696072 0.999715 0.392298 Ti\n0.317259 0.490311 0.602826 Ti\n0.335499 0.039867 0.588250 Ti\n0.995755 0.682656 0.607970 Al\n0.565053 0.748972 0.127782 Si\n0.019060 0.236371 0.075425 Si\n0.164037 0.747492 0.326009 Si\n0.632127 0.247173 0.269455 Si\n0.761943 0.756028 0.521525 Si\n0.240246 0.258807 0.466358 Si\n0.286580 0.732112 0.724535 Si\n0.838318 0.281345 0.672277 Si\n0.967866 0.771335 0.928744 Si\n0.454629 0.234686 0.879574 Si\n0.228354 0.368392 0.033900 O\n0.448016 0.886028 0.086580 O\n0.533822 0.252903 0.029815 O\n0.646287 0.619567 0.083982 O\n0.829374 0.061706 0.030078 O\n0.770888 0.893948 0.176754 O\n0.943017 0.358498 0.121962 O\n0.086169 0.741356 0.173273 O\n0.796451 0.407561 0.226189 O\n0.148375 0.106968 0.117750 O\n0.048708 0.884943 0.285366 O\n0.398371 0.585315 0.171281 O\n0.113491 0.244588 0.227794 O\n0.242590 0.612133 0.283685 O\n0.427117 0.093631 0.222880 O\n0.372193 0.896269 0.374134 O\n0.554873 0.381491 0.312757 O\n0.693778 0.750561 0.370725 O\n0.396699 0.417080 0.421261 O\n0.749173 0.110198 0.311418 O\n0.628751 0.879893 0.485060 O\n0.003319 0.590219 0.371973 O\n0.711079 0.248658 0.421660 O\n0.836930 0.609142 0.483128 O\n0.031033 0.098515 0.422879 O\n0.989774 0.911353 0.563550 O\n0.171195 0.389803 0.513036 O\n0.262688 0.746718 0.578587 O\n0.968983 0.425379 0.616882 O\n0.378379 0.136714 0.508543 O\n0.086832 0.785762 0.682017 O\n0.664606 0.619584 0.582645 O\n0.303075 0.234132 0.630796 O\n0.384618 0.600403 0.687565 O\n0.641950 0.105312 0.626228 O\n0.483526 0.942054 0.746485 O\n0.752999 0.407493 0.715440 O\n0.820755 0.767420 0.780358 O\n0.613139 0.377421 0.829436 O\n0.982378 0.179114 0.712126 O\n0.830704 0.895395 0.895899 O\n0.183886 0.601348 0.783076 O\n0.050156 0.452421 0.015150 O\n0.026720 0.628418 0.882839 O\n0.269586 0.061203 0.836815 O\n0.185506 0.921063 0.973638 O\n0.372617 0.374751 0.918262 O\n0.470436 0.737306 0.971434 O\n0.602201 0.131739 0.924022 O\n0.813540 0.615008 0.976748 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 3.507116471128584,
"density_atomic": 0.08152723964057088,
"volume": 981.2671243708972,
"volume_molar": 7.386660932652462,
"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
"formula_reduced": "Ca10TaTi8Al(SiO5)10",
"formula_anonymous": "ABC8D10E10F50",
"energy": -655.66291867,
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"band_gap": 0.0,
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