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{
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"results": [
{
"id": "mp-778247",
"created_at": "2022-09-04T14:39:06.988823Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.808516 0.000000 0.000000\n0.053266 4.814237 0.000000\n0.057743 0.034619 15.615116\nFe O F\n10 6 14\ndirect\n0.995984 0.002353 0.998893 Fe\n0.038219 0.977371 0.193560 Fe\n0.962922 0.036905 0.399849 Fe\n0.021265 0.959029 0.606177 Fe\n0.976740 0.982215 0.801704 Fe\n0.463662 0.471908 0.105290 Fe\n0.492720 0.500170 0.500033 Fe\n0.499955 0.506739 0.299678 Fe\n0.517835 0.525216 0.694229 Fe\n0.525457 0.527104 0.900458 Fe\n0.821982 0.814466 0.701474 O\n0.817286 0.826274 0.902787 O\n0.308231 0.690896 0.209296 O\n0.305575 0.688758 0.590345 O\n0.665507 0.334123 0.399649 O\n0.178283 0.169532 0.096326 O\n0.798479 0.788754 0.100913 F\n0.802795 0.806245 0.294635 F\n0.799600 0.800135 0.503958 F\n0.291400 0.701442 0.000335 F\n0.284199 0.716394 0.399893 F\n0.298817 0.710826 0.799948 F\n0.699638 0.298629 0.002369 F\n0.713971 0.284875 0.209534 F\n0.714735 0.282705 0.590086 F\n0.705574 0.301937 0.798397 F\n0.194365 0.195276 0.505462 F\n0.198946 0.199554 0.295483 F\n0.200428 0.206177 0.898184 F\n0.205433 0.193990 0.701056 F\n",
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"volume": 361.4795613773241,
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"formula_full": "Fe10 O6 F14",
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"energy": -207.94997941,
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"updated_at": "2021-11-28T01:34:44.394000Z",
"spacegroup": 1
},
{
"id": "mp-1227192",
"created_at": "2022-09-04T14:39:07.915910Z",
"structure_string": "Ca4 Si3 B5 O20\n1.0\n4.955114 0.000000 0.000000\n-0.018128 7.640013 0.000000\n-0.315607 -0.005689 9.462860\nCa Si B O\n4 3 5 20\ndirect\n0.997504 0.378724 0.824161 Ca\n0.002697 0.884913 0.673530 Ca\n0.003880 0.610503 0.174041 Ca\n0.995254 0.118845 0.332609 Ca\n0.524857 0.743370 0.910732 Si\n0.530251 0.755860 0.413954 Si\n0.471340 0.256483 0.085840 Si\n0.548056 0.099904 0.820609 B\n0.442253 0.590623 0.667851 B\n0.433001 0.906572 0.169650 B\n0.559588 0.398967 0.337573 B\n0.494424 0.252056 0.587187 B\n0.269752 0.127991 0.558678 O\n0.765765 0.606615 0.950293 O\n0.761425 0.898391 0.454506 O\n0.243014 0.401741 0.047177 O\n0.255244 0.100192 0.800012 O\n0.735420 0.602288 0.695344 O\n0.728193 0.901244 0.196462 O\n0.267187 0.394549 0.309514 O\n0.358403 0.406684 0.649430 O\n0.657709 0.919851 0.839409 O\n0.671652 0.578214 0.352782 O\n0.321840 0.081933 0.149076 O\n0.642236 0.206367 0.945032 O\n0.348578 0.704222 0.550809 O\n0.352288 0.792336 0.049896 O\n0.638124 0.288000 0.458096 O\n0.681329 0.175579 0.695154 O\n0.300893 0.657874 0.794958 O\n0.301298 0.832532 0.297660 O\n0.696542 0.326576 0.207975 O\n",
"nsites": 32,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Ca-O-Si",
"density": 2.8674570644049955,
"density_atomic": 0.08932639665998217,
"volume": 358.23677206869644,
"volume_molar": 6.7417258337678945,
"formula_full": "Ca4 Si3 B5 O20",
"formula_reduced": "Ca4Si3(BO4)5",
"formula_anonymous": "A3B4C5D20",
"energy": -248.6867718,
"energy_per_atom": -7.77146161875,
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"energy_uncorrected": -234.9467718,
"band_gap": 0.137,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:30.217000Z",
"spacegroup": 1
},
{
"id": "mp-1233237",
"created_at": "2022-09-04T14:39:06.916947Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.615434 4.817904 -2.917624\n4.980436 5.170972 -2.973366\n-0.147145 -5.006704 -2.959612\nMg Fe O F\n1 8 14 2\ndirect\n0.742587 0.735543 0.972569 Mg\n0.746820 0.235702 0.500665 Fe\n0.477667 0.022450 0.975576 Fe\n0.241443 0.263606 0.530003 Fe\n0.729615 0.782688 0.475059 Fe\n0.503726 0.468660 0.036095 Fe\n0.976162 0.033235 0.982500 Fe\n0.233452 0.755055 0.504725 Fe\n0.034427 0.466331 0.052519 Fe\n0.974717 0.184309 0.346568 O\n0.922949 0.228676 0.839697 O\n0.563410 0.265792 0.174309 O\n0.302996 0.031379 0.654077 O\n0.519487 0.319197 0.685155 O\n0.759754 0.565614 0.163329 O\n0.716217 0.932162 0.824855 O\n0.234551 0.427011 0.881663 O\n0.474711 0.679120 0.343538 O\n0.669806 0.966333 0.291129 O\n0.192689 0.476102 0.393423 O\n0.432243 0.765942 0.837606 O\n0.046522 0.737231 0.166166 O\n0.004864 0.829462 0.656034 O\n0.808394 0.520602 0.681951 F\n0.264863 0.076316 0.161739 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.3012700158628006,
"density_atomic": 0.08833890295405866,
"volume": 283.00102405620146,
"volume_molar": 6.817088008362364,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -182.67915748,
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"updated_at": "2021-11-28T01:34:26.838000Z",
"spacegroup": 1
},
{
"id": "mp-776469",
"created_at": "2022-09-04T14:40:40.299654Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.738210 0.000000 0.000000\n-0.134792 9.748951 0.000000\n-0.003623 -2.403912 10.864966\nLi Mn P O\n8 8 16 56\ndirect\n0.571658 0.166868 0.538537 Li\n0.390215 0.407422 0.972069 Li\n0.063989 0.362186 0.476885 Li\n0.605472 0.588273 0.029875 Li\n0.908721 0.648811 0.045090 Li\n0.097716 0.915288 0.974805 Li\n0.413392 0.825345 0.453989 Li\n0.719378 0.880024 0.548836 Li\n0.073808 0.199769 0.671878 Mn\n0.788788 0.257932 0.828970 Mn\n0.278294 0.225992 0.168958 Mn\n0.573445 0.304989 0.326907 Mn\n0.427363 0.702533 0.677661 Mn\n0.721470 0.769740 0.834249 Mn\n0.216311 0.734419 0.169707 Mn\n0.930171 0.805148 0.333851 Mn\n0.554243 0.025013 0.757059 P\n0.285550 0.115077 0.881801 P\n0.070598 0.066059 0.244664 P\n0.851417 0.127173 0.431667 P\n0.356182 0.381701 0.574217 P\n0.575728 0.434611 0.759475 P\n0.942849 0.522612 0.749123 P\n0.791384 0.378863 0.114913 P\n0.207879 0.615965 0.885085 P\n0.061484 0.468521 0.240539 P\n0.425851 0.564883 0.240287 P\n0.652521 0.625125 0.419696 P\n0.144416 0.877489 0.572755 P\n0.925366 0.929849 0.758803 P\n0.715308 0.889396 0.115455 P\n0.445941 0.975820 0.247441 P\n0.583323 0.017475 0.622724 O\n0.152799 0.034276 0.569995 O\n0.912208 0.077978 0.733763 O\n0.656480 0.112416 0.848070 O\n0.409947 0.098827 0.782422 O\n0.174963 0.187517 0.819092 O\n0.340931 0.222271 0.997864 O\n0.744821 0.024693 0.082858 O\n0.926097 0.124208 0.300793 O\n0.080094 0.066601 0.110425 O\n0.450349 0.126535 0.216052 O\n0.711580 0.188449 0.417471 O\n0.181953 0.172550 0.310233 O\n0.946725 0.216819 0.529422 O\n0.446163 0.294696 0.471903 O\n0.683034 0.324360 0.698822 O\n0.212882 0.323241 0.583462 O\n0.951764 0.370571 0.783930 O\n0.430955 0.369214 0.700694 O\n0.567088 0.434792 0.894849 O\n0.233476 0.479553 0.919060 O\n0.841230 0.274601 0.999591 O\n0.669627 0.317620 0.176534 O\n0.911898 0.395880 0.215959 O\n0.408005 0.420764 0.271748 O\n0.158165 0.376457 0.148225 O\n0.914750 0.517784 0.618200 O\n0.661271 0.472701 0.429438 O\n0.351709 0.538914 0.570826 O\n0.090891 0.483025 0.373020 O\n0.849946 0.611534 0.850704 O\n0.593033 0.580476 0.729189 O\n0.092231 0.595273 0.779835 O\n0.328012 0.684870 0.829594 O\n0.144066 0.724535 0.998896 O\n0.768486 0.522761 0.089243 O\n0.428867 0.566327 0.105035 O\n0.571818 0.629816 0.293516 O\n0.052792 0.615183 0.198282 O\n0.791379 0.693926 0.406657 O\n0.318660 0.675379 0.302911 O\n0.567928 0.720301 0.522243 O\n0.063157 0.790898 0.463818 O\n0.804701 0.833538 0.694402 O\n0.286930 0.820333 0.586580 O\n0.543719 0.871695 0.785098 O\n0.924760 0.912697 0.890018 O\n0.064268 0.864456 0.696797 O\n0.253962 0.974765 0.906318 O\n0.664641 0.770076 0.002580 O\n0.830807 0.815908 0.176994 O\n0.591652 0.901241 0.213725 O\n0.341180 0.886941 0.157341 O\n0.081900 0.915681 0.272690 O\n0.837260 0.976108 0.447768 O\n0.428151 0.980957 0.381608 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0370971724394162,
"density_atomic": 0.08531340531399548,
"volume": 1031.4908855896272,
"volume_molar": 7.058844665542944,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.1320381500001,
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"band_gap": 0.4067,
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"updated_at": "2021-11-28T01:35:03.026000Z",
"spacegroup": 1
},
{
"id": "mp-1044866",
"created_at": "2022-09-04T14:39:07.234592Z",
"structure_string": "Zn6 Sb12 O24\n1.0\n5.979838 0.000000 0.000000\n-2.320701 5.581634 0.000000\n-1.723721 -1.712493 21.019066\nZn Sb O\n6 12 24\ndirect\n0.876966 0.173223 0.937450 Zn\n0.509473 0.511784 0.584438 Zn\n0.456255 0.474570 0.030105 Zn\n0.179303 0.780350 0.302448 Zn\n0.794496 0.179248 0.715967 Zn\n0.422575 0.462303 0.368508 Zn\n0.803910 0.640701 0.834842 Sb\n0.307479 0.702305 0.907320 Sb\n0.468058 0.949419 0.457032 Sb\n0.341268 0.146339 0.817803 Sb\n0.116546 0.776454 0.690781 Sb\n0.922246 0.088748 0.570330 Sb\n0.230802 0.215809 0.213770 Sb\n0.972152 0.513478 0.456505 Sb\n0.581535 0.800300 0.177877 Sb\n0.848029 0.168184 0.324296 Sb\n0.834926 0.315375 0.094488 Sb\n0.123438 0.892639 0.060527 Sb\n0.730318 0.310622 0.867540 O\n0.448661 0.491619 0.800588 O\n0.663852 0.821192 0.920480 O\n0.240798 0.402756 0.951093 O\n0.470707 0.007028 0.749141 O\n0.357394 0.649789 0.504660 O\n0.923738 0.533903 0.750357 O\n0.248491 0.901733 0.978123 O\n0.270875 0.214671 0.599754 O\n0.132037 0.793975 0.405520 O\n0.038420 0.030904 0.739493 O\n0.809669 0.776637 0.614253 O\n0.096879 0.306899 0.403511 O\n0.195551 0.110522 0.303417 O\n0.586348 0.816080 0.386505 O\n0.803076 0.266051 0.627076 O\n0.909887 0.105611 0.031877 O\n0.050070 0.447963 0.274809 O\n0.694884 0.361829 0.379083 O\n0.366658 0.931906 0.218753 O\n0.819282 0.536984 0.028889 O\n0.521592 0.523912 0.233090 O\n0.470759 0.212775 0.088177 O\n0.360601 0.653412 0.099326 O\n",
"nsites": 42,
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"elements": [
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"Sb",
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],
"chemical_system": "O-Sb-Zn",
"density": 5.296140788868883,
"density_atomic": 0.05986667008590282,
"volume": 701.5589799755708,
"volume_molar": 10.059254592511687,
"formula_full": "Zn6 Sb12 O24",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -243.92631052,
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"total_magnetization": 9.86e-05,
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"updated_at": "2021-11-28T01:34:31.611000Z",
"spacegroup": 1
},
{
"id": "mp-1245079",
"created_at": "2022-09-04T14:39:07.077298Z",
"structure_string": "Be50 O50\n1.0\n9.450369 0.069923 0.031630\n0.066333 9.481312 0.057399\n0.022829 0.060856 9.597147\nBe O\n50 50\ndirect\n0.386596 0.962647 0.014721 Be\n0.021744 0.205417 0.408978 Be\n0.321101 0.632927 0.172165 Be\n0.738570 0.729927 0.119862 Be\n0.255045 0.529193 0.685021 Be\n0.476522 0.472679 0.724830 Be\n0.749256 0.546308 0.645459 Be\n0.340370 0.566626 0.433879 Be\n0.302640 0.113580 0.815888 Be\n0.614259 0.990844 0.203511 Be\n0.618041 0.595467 0.308828 Be\n0.866518 0.105999 0.243894 Be\n0.113514 0.688974 0.342415 Be\n0.121080 0.727814 0.567577 Be\n0.536551 0.760943 0.038566 Be\n0.081946 0.883176 0.817763 Be\n0.516238 0.006393 0.516933 Be\n0.039467 0.651502 0.079077 Be\n0.751652 0.313829 0.606147 Be\n0.982456 0.480028 0.730366 Be\n0.645810 0.114212 0.762302 Be\n0.554441 0.205270 0.396340 Be\n0.907759 0.553396 0.257630 Be\n0.786300 0.089343 0.529313 Be\n0.645732 0.370168 0.859492 Be\n0.473257 0.954697 0.737000 Be\n0.775048 0.681287 0.842499 Be\n0.231469 0.975128 0.586420 Be\n0.584006 0.478177 0.061024 Be\n0.314869 0.124519 0.343578 Be\n0.023554 0.466037 0.501763 Be\n0.022734 0.183094 0.879456 Be\n0.225518 0.170972 0.078978 Be\n0.026452 0.325125 0.149718 Be\n0.902678 0.840693 0.255110 Be\n0.249101 0.665796 0.918050 Be\n0.381641 0.349462 0.256824 Be\n0.129343 0.248257 0.646179 Be\n0.206194 0.825623 0.074782 Be\n0.232494 0.365171 0.839696 Be\n0.878454 0.470153 0.983448 Be\n0.658042 0.828433 0.400268 Be\n0.659476 0.238498 0.068207 Be\n0.790983 0.342096 0.339949 Be\n0.695920 0.857893 0.663821 Be\n0.395973 0.251731 0.588396 Be\n0.458442 0.300801 0.966309 Be\n0.044189 0.028979 0.051023 Be\n0.417386 0.741423 0.529259 Be\n0.048235 0.964603 0.399164 Be\n0.233182 0.527918 0.853004 O\n0.898855 0.698043 0.159190 O\n0.127167 0.857511 0.663142 O\n0.503750 0.132526 0.635108 O\n0.738103 0.702954 0.683753 O\n0.591994 0.623460 0.149386 O\n0.031956 0.543420 0.359959 O\n0.055259 0.205185 0.041687 O\n0.757158 0.497344 0.313508 O\n0.367209 0.973018 0.856725 O\n0.871745 0.445653 0.594579 O\n0.412723 0.288370 0.425131 O\n0.001554 0.477602 0.091333 O\n0.704580 0.251558 0.445587 O\n0.407642 0.895512 0.590450 O\n0.363539 0.715610 0.025974 O\n0.304367 0.236143 0.934259 O\n0.685752 0.940222 0.517478 O\n0.724780 0.854546 0.255822 O\n0.631215 0.947174 0.776307 O\n0.197260 0.033294 0.422848 O\n0.250421 0.705367 0.448916 O\n0.783930 0.166426 0.677824 O\n0.168921 0.702631 0.184078 O\n0.510311 0.332099 0.129382 O\n0.263009 0.234136 0.221494 O\n0.503769 0.460122 0.902282 O\n0.361329 0.517142 0.281612 O\n0.112364 0.763955 0.943911 O\n0.020045 0.019456 0.882712 O\n0.922681 0.073307 0.433579 O\n0.598411 0.209884 0.902676 O\n0.714610 0.127221 0.176689 O\n0.890185 0.556702 0.848618 O\n0.515955 0.920272 0.095737 O\n0.098646 0.565514 0.626794 O\n0.400096 0.589657 0.613587 O\n0.640675 0.423037 0.692330 O\n0.333409 0.364291 0.693027 O\n0.964597 0.982010 0.185147 O\n0.495058 0.054912 0.353080 O\n0.934035 0.270344 0.275207 O\n0.556493 0.702903 0.421959 O\n0.229808 0.990430 0.083043 O\n0.225186 0.119572 0.675122 O\n0.695596 0.743710 0.963376 O\n0.064702 0.317828 0.785846 O\n0.088701 0.307539 0.506249 O\n0.740329 0.391054 0.008073 O\n0.004694 0.808873 0.394781 O\n",
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"elements": [
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"O"
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"density": 2.4151461359747195,
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"volume": 859.8384257130539,
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"formula_full": "Be50 O50",
"formula_reduced": "BeO",
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"id": "mp-755890",
"created_at": "2022-09-04T14:39:07.283927Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.655349 0.000000 0.000000\n-0.013103 4.658505 0.000000\n-0.000586 -0.006436 15.207820\nFe O F\n10 14 6\ndirect\n0.006470 0.997886 0.001468 Fe\n0.966186 0.018457 0.206379 Fe\n0.027727 0.973105 0.400050 Fe\n0.982976 0.035774 0.593245 Fe\n0.018933 0.009505 0.798861 Fe\n0.534814 0.519018 0.093849 Fe\n0.505036 0.503843 0.501527 Fe\n0.497419 0.495626 0.298350 Fe\n0.486754 0.472105 0.705536 Fe\n0.483102 0.477876 0.899904 Fe\n0.199779 0.192466 0.299843 O\n0.206619 0.196989 0.497250 O\n0.176107 0.191945 0.696533 O\n0.189493 0.177879 0.903620 O\n0.701413 0.302002 0.997072 O\n0.685809 0.326460 0.199102 O\n0.678662 0.318643 0.600001 O\n0.690245 0.291580 0.804202 O\n0.310119 0.693787 0.998345 O\n0.324312 0.676165 0.399764 O\n0.299215 0.684304 0.802953 O\n0.818207 0.828844 0.100081 O\n0.808841 0.802584 0.500094 O\n0.803985 0.795051 0.302211 O\n0.201345 0.213391 0.103608 F\n0.708712 0.292496 0.399753 F\n0.301810 0.711708 0.196104 F\n0.292287 0.704193 0.603186 F\n0.802501 0.793806 0.898622 F\n0.791121 0.802516 0.698486 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.513367360781134,
"density_atomic": 0.09096105329391127,
"volume": 329.81148429608317,
"volume_molar": 6.620570608985141,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.14866412,
"energy_per_atom": -7.238288804000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.19866412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0012124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.999000Z",
"spacegroup": 1
}
]
}