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{
"id": "mp-780137",
"created_at": "2022-09-04T14:39:40.757512Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n5.288399 0.000000 0.000000\n0.260021 6.187063 0.000000\n0.699832 2.918821 15.387937\nLi Mn B O\n6 8 8 24\ndirect\n0.323822 0.618549 0.531812 Li\n0.162139 0.888794 0.228224 Li\n0.676178 0.381451 0.468188 Li\n0.680780 0.378296 0.970013 Li\n0.837861 0.111206 0.771776 Li\n0.319220 0.621704 0.029987 Li\n0.835372 0.836563 0.459667 Mn\n0.164628 0.163437 0.540333 Mn\n0.171541 0.166345 0.039900 Mn\n0.661625 0.682478 0.282516 Mn\n0.828459 0.833655 0.960100 Mn\n0.328804 0.324787 0.217906 Mn\n0.338375 0.317522 0.717484 Mn\n0.671196 0.675213 0.782094 Mn\n0.325956 0.967187 0.378172 B\n0.175506 0.512984 0.374672 B\n0.674044 0.032813 0.621828 B\n0.674563 0.008640 0.123293 B\n0.824086 0.502900 0.127272 B\n0.824494 0.487016 0.625328 B\n0.325437 0.991360 0.876707 B\n0.175914 0.497100 0.872728 B\n0.083840 0.447186 0.617064 O\n0.226160 0.907347 0.463926 O\n0.682453 0.586706 0.556708 O\n0.773840 0.092653 0.536074 O\n0.916160 0.552814 0.382936 O\n0.574995 0.890778 0.362162 O\n0.828608 0.892186 0.185590 O\n0.317547 0.413294 0.443292 O\n0.781174 0.091797 0.040696 O\n0.294340 0.593234 0.293416 O\n0.417756 0.047825 0.141101 O\n0.321879 0.414789 0.943349 O\n0.184880 0.081750 0.314112 O\n0.080289 0.449953 0.116445 O\n0.218826 0.908203 0.959304 O\n0.703300 0.455609 0.210383 O\n0.171392 0.107814 0.814410 O\n0.678121 0.585211 0.056651 O\n0.919711 0.550047 0.883555 O\n0.582244 0.952175 0.858899 O\n0.705660 0.406766 0.706584 O\n0.815120 0.918250 0.685888 O\n0.296700 0.544391 0.789617 O\n0.425005 0.109222 0.637838 O\n",
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"formula_full": "Li6 Mn8 B8 O24",
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{
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"structure_string": "Hf2 Al2\n1.0\n1.626256 -5.443271 0.000000\n1.626256 5.443271 0.000000\n0.000000 0.000000 4.300164\nHf Al\n2 2\ndirect\n0.163504 0.836496 0.750000 Hf\n0.836496 0.163504 0.250000 Hf\n0.429808 0.570192 0.750000 Al\n0.570192 0.429808 0.250000 Al\n",
"nsites": 4,
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"chemical_system": "Al-Hf",
"density": 8.963278336785484,
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"volume": 76.13141176693006,
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"formula_full": "Hf2 Al2",
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"spacegroup": 63
},
{
"id": "mp-1186007",
"created_at": "2022-09-04T14:39:09.502353Z",
"structure_string": "Na3 Ti1\n1.0\n4.904536 0.000000 0.000000\n0.000000 4.904536 0.000000\n0.000000 0.000000 4.904536\nNa Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Ti\n",
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"density_atomic": 0.03390519225501655,
"volume": 117.97603063018076,
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"formula_full": "Na3 Ti1",
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"spacegroup": 221
},
{
"id": "mp-1226510",
"created_at": "2022-09-04T14:39:26.541048Z",
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"elements": [
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],
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"formula_full": "Ce1 Y2 Al3 Pd3",
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},
{
"id": "mp-1036839",
"created_at": "2022-09-04T14:39:47.062252Z",
"structure_string": "Sr1 Mg30 Ni1 O32\n1.0\n8.594872 0.000000 0.000000\n0.000000 8.594872 0.000000\n0.000000 0.000000 8.596613\nSr Mg Ni O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244337 0.244337 0.000000 Mg\n0.244337 0.755663 0.000000 Mg\n0.755663 0.244337 0.000000 Mg\n0.755663 0.755663 0.000000 Mg\n0.249535 0.249535 0.500000 Mg\n0.249535 0.750465 0.500000 Mg\n0.750465 0.249535 0.500000 Mg\n0.750465 0.750465 0.500000 Mg\n0.000000 0.249068 0.249729 Mg\n0.000000 0.750932 0.249729 Mg\n0.500000 0.244884 0.254809 Mg\n0.500000 0.755116 0.254809 Mg\n0.000000 0.249068 0.750271 Mg\n0.000000 0.750932 0.750271 Mg\n0.500000 0.244884 0.745191 Mg\n0.500000 0.755116 0.745191 Mg\n0.249068 0.000000 0.249729 Mg\n0.244884 0.500000 0.254809 Mg\n0.750932 0.000000 0.249729 Mg\n0.755116 0.500000 0.254809 Mg\n0.249068 0.000000 0.750271 Mg\n0.244884 0.500000 0.745191 Mg\n0.750932 0.000000 0.750271 Mg\n0.755116 0.500000 0.745191 Mg\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.251689 O\n0.000000 0.500000 0.253408 O\n0.500000 0.000000 0.253408 O\n0.500000 0.500000 0.270143 O\n0.000000 0.000000 0.748311 O\n0.000000 0.500000 0.746592 O\n0.500000 0.000000 0.746592 O\n0.500000 0.500000 0.729857 O\n0.250123 0.250123 0.249328 O\n0.250123 0.749877 0.249328 O\n0.749877 0.250123 0.249328 O\n0.749877 0.749877 0.249328 O\n0.250123 0.250123 0.750672 O\n0.250123 0.749877 0.750672 O\n0.749877 0.250123 0.750672 O\n0.749877 0.749877 0.750672 O\n0.000000 0.247423 0.000000 O\n0.000000 0.752577 0.000000 O\n0.500000 0.229720 0.000000 O\n0.500000 0.770280 0.000000 O\n0.000000 0.248911 0.500000 O\n0.000000 0.751089 0.500000 O\n0.500000 0.246352 0.500000 O\n0.500000 0.753648 0.500000 O\n0.247423 0.000000 0.000000 O\n0.229720 0.500000 0.000000 O\n0.752577 0.000000 0.000000 O\n0.770280 0.500000 0.000000 O\n0.248911 0.000000 0.500000 O\n0.246352 0.500000 0.500000 O\n0.751089 0.000000 0.500000 O\n0.753648 0.500000 0.500000 O\n",
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"energy": -403.28471617,
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"spacegroup": 123
},
{
"id": "mp-1223718",
"created_at": "2022-09-04T14:39:34.951679Z",
"structure_string": "In1 Ge2 Sb1 Te5\n1.0\n2.132274 -3.693206 0.000000\n2.132274 3.693206 0.000000\n0.000000 0.000000 17.830967\nIn Ge Sb Te\n1 2 1 5\ndirect\n0.333333 0.666667 0.113558 In\n0.000000 0.000000 0.330710 Ge\n0.000000 0.000000 0.669178 Ge\n0.666667 0.333333 0.890200 Sb\n0.333333 0.666667 0.410636 Te\n0.666667 0.333333 0.588709 Te\n0.000000 0.000000 0.003345 Te\n0.333333 0.666667 0.792007 Te\n0.666667 0.333333 0.201658 Te\n",
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],
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"volume": 280.8351315807033,
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"formula_full": "In1 Ge2 Sb1 Te5",
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"spacegroup": 156
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{
"id": "mp-1204618",
"created_at": "2022-09-04T14:39:48.147465Z",
"structure_string": "K4 Mo30 Se38\n1.0\n-4.950714 -8.574889 0.000000\n4.950714 -8.574889 0.000000\n0.000000 -5.716593 19.555934\nK Mo Se\n4 30 38\ndirect\n0.614764 0.614764 0.155707 K\n0.114764 0.114764 0.655707 K\n0.385236 0.385236 0.844293 K\n0.885236 0.885236 0.344293 K\n0.497745 0.686227 0.441679 Mo\n0.686227 0.374349 0.441679 Mo\n0.374349 0.497745 0.441679 Mo\n0.997745 0.874349 0.941679 Mo\n0.874349 0.186227 0.941679 Mo\n0.186227 0.997745 0.941679 Mo\n0.502255 0.313773 0.558321 Mo\n0.313773 0.625651 0.558321 Mo\n0.625651 0.502255 0.558321 Mo\n0.002255 0.125651 0.058321 Mo\n0.125651 0.813773 0.058321 Mo\n0.813773 0.002255 0.058321 Mo\n0.722643 0.859797 0.867659 Mo\n0.859797 0.549901 0.867659 Mo\n0.549901 0.722643 0.867659 Mo\n0.222643 0.049901 0.367659 Mo\n0.049901 0.359797 0.367659 Mo\n0.359797 0.222643 0.367659 Mo\n0.277357 0.140203 0.132341 Mo\n0.140203 0.450099 0.132341 Mo\n0.450099 0.277357 0.132341 Mo\n0.777357 0.950099 0.632341 Mo\n0.950099 0.640203 0.632341 Mo\n0.640203 0.777357 0.632341 Mo\n0.592635 0.907365 0.750000 Mo\n0.907365 0.750000 0.750000 Mo\n0.750000 0.592635 0.750000 Mo\n0.092635 0.250000 0.250000 Mo\n0.250000 0.407365 0.250000 Mo\n0.407365 0.092635 0.250000 Mo\n0.800899 0.554804 0.450106 Se\n0.554804 0.194192 0.450106 Se\n0.194192 0.800899 0.450106 Se\n0.300899 0.694192 0.950106 Se\n0.694192 0.054804 0.950106 Se\n0.054804 0.300899 0.950106 Se\n0.199101 0.445196 0.549894 Se\n0.445196 0.805808 0.549894 Se\n0.805808 0.199101 0.549894 Se\n0.699101 0.305808 0.049894 Se\n0.305808 0.945196 0.049894 Se\n0.945196 0.699101 0.049894 Se\n0.422311 0.030855 0.857330 Se\n0.030855 0.689504 0.857330 Se\n0.689504 0.422311 0.857330 Se\n0.922311 0.189504 0.357330 Se\n0.189504 0.530855 0.357330 Se\n0.530855 0.922311 0.357330 Se\n0.577689 0.969145 0.142670 Se\n0.969145 0.310496 0.142670 Se\n0.310496 0.577689 0.142670 Se\n0.077689 0.810496 0.642670 Se\n0.810496 0.469145 0.642670 Se\n0.469145 0.077689 0.642670 Se\n0.053855 0.446145 0.750000 Se\n0.446145 0.750000 0.750000 Se\n0.750000 0.053855 0.750000 Se\n0.553855 0.250000 0.250000 Se\n0.250000 0.946145 0.250000 Se\n0.946145 0.553855 0.250000 Se\n0.554124 0.554124 0.337628 Se\n0.054124 0.054124 0.837628 Se\n0.445876 0.445876 0.662372 Se\n0.945876 0.945876 0.162372 Se\n0.676066 0.676066 0.971802 Se\n0.176066 0.176066 0.471802 Se\n0.323934 0.323934 0.028198 Se\n0.823934 0.823934 0.528198 Se\n",
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{
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"structure_string": "Co2 Sb1 As1\n1.0\n-1.863339 -3.226897 0.000000\n-3.726677 0.000000 0.000000\n0.000000 0.000000 -5.128647\nCo Sb As\n2 1 1\ndirect\n0.999979 0.000011 0.513664 Co\n0.999979 0.000011 0.986336 Co\n0.666695 0.666653 0.250000 Sb\n0.333348 0.333326 0.750000 As\n",
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{
"id": "mp-1216036",
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"structure_string": "Zn6 Co8 Sb4 O24\n1.0\n6.230247 0.000000 0.000000\n-0.353929 8.675755 0.000000\n-2.892154 -4.308603 9.124913\nZn Co Sb O\n6 8 4 24\ndirect\n0.882468 0.799416 0.819714 Zn\n0.554822 0.454349 0.164650 Zn\n0.221894 0.141424 0.496913 Zn\n0.445178 0.545651 0.835350 Zn\n0.117532 0.200584 0.180286 Zn\n0.778106 0.858576 0.503087 Zn\n0.666653 0.170463 0.334180 Co\n0.333347 0.829537 0.665820 Co\n0.828015 0.326316 0.655091 Co\n0.500000 0.000000 0.000000 Co\n0.171985 0.673684 0.344909 Co\n0.658530 0.152485 0.823526 Co\n0.341470 0.847515 0.176474 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Sb\n0.167112 0.158143 0.826539 Sb\n0.832888 0.841857 0.173461 Sb\n0.500000 0.500000 0.500000 Sb\n0.474136 0.239103 0.978851 O\n0.143660 0.903936 0.318283 O\n0.809160 0.568726 0.652562 O\n0.324360 0.090214 0.676284 O\n0.992983 0.740562 0.010951 O\n0.658782 0.423250 0.346401 O\n0.634949 0.927415 0.832985 O\n0.295128 0.591457 0.159969 O\n0.969137 0.263141 0.496526 O\n0.168010 0.934317 0.836520 O\n0.840618 0.589883 0.156796 O\n0.502188 0.267248 0.498340 O\n0.856340 0.096064 0.681717 O\n0.525864 0.760897 0.021149 O\n0.190840 0.431274 0.347438 O\n0.007017 0.259438 0.989049 O\n0.675640 0.909786 0.323716 O\n0.341218 0.576750 0.653599 O\n0.704872 0.408543 0.840031 O\n0.365051 0.072585 0.167015 O\n0.030863 0.736859 0.503474 O\n0.159382 0.410117 0.843204 O\n0.831990 0.065683 0.163480 O\n0.497812 0.732752 0.501660 O\n",
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{
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"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.244915 0.000000 0.000000\n-2.609607 4.556214 0.000000\n-0.350013 -0.640687 20.992388\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.348353 0.321972 0.665911 Li\n0.320911 0.348693 0.915890 Li\n0.349106 0.321016 0.166076 Li\n0.321115 0.349125 0.416093 Li\n0.661763 0.653112 0.791543 Li\n0.650847 0.661966 0.541334 Li\n0.661809 0.651469 0.291162 Li\n0.651376 0.661804 0.041172 Li\n0.993292 0.326177 0.559138 Mn\n0.996264 0.329426 0.058453 Mn\n0.997489 0.676838 0.933366 Mn\n0.997564 0.676663 0.433709 Mn\n0.677035 0.997260 0.183475 Mn\n0.330586 0.995821 0.807560 Mn\n0.329030 0.996211 0.308477 Mn\n0.681833 0.994468 0.683802 Fe\n0.658397 0.002830 0.937007 B\n0.658524 0.002907 0.437122 B\n0.996274 0.334308 0.811436 B\n0.995625 0.334421 0.312097 B\n0.003649 0.661409 0.686852 B\n0.002591 0.658521 0.187100 B\n0.333749 0.994179 0.562906 B\n0.334394 0.995428 0.062085 B\n0.753518 0.070656 0.790287 O\n0.752670 0.069980 0.290975 O\n0.929963 0.253686 0.952094 O\n0.420796 0.033133 0.916284 O\n0.929895 0.253529 0.452267 O\n0.420764 0.033283 0.416443 O\n0.963136 0.577906 0.826795 O\n0.357688 0.267971 0.569862 O\n0.962174 0.577751 0.327361 O\n0.358862 0.269061 0.069418 O\n0.269554 0.358095 0.819064 O\n0.269174 0.358829 0.319467 O\n0.730301 0.640652 0.693732 O\n0.727753 0.629148 0.194357 O\n0.629291 0.727976 0.944223 O\n0.021923 0.414819 0.667975 O\n0.629202 0.728038 0.444467 O\n0.033500 0.420972 0.166433 O\n0.577217 0.961811 0.578379 O\n0.577887 0.962336 0.077356 O\n0.069882 0.751226 0.541452 O\n0.069918 0.752597 0.040954 O\n0.258666 0.929291 0.700658 O\n0.253494 0.930025 0.202134 O\n",
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"formula_full": "Li8 Mn7 Fe1 B8 O24",
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{
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"created_at": "2022-09-04T14:39:21.994188Z",
"structure_string": "Ca6 Cu2 N6\n1.0\n7.189464 0.002747 0.000000\n-3.592358 6.222154 0.000000\n0.000000 0.000000 5.023279\nCa Cu N\n6 2 6\ndirect\n0.927388 0.642864 0.250000 Ca\n0.715202 0.073038 0.250000 Ca\n0.357016 0.284428 0.250000 Ca\n0.072612 0.357136 0.750000 Ca\n0.284798 0.926962 0.750000 Ca\n0.642984 0.715572 0.750000 Ca\n0.666388 0.333347 0.750000 Cu\n0.333612 0.666653 0.250000 Cu\n0.913559 0.609468 0.750000 N\n0.696179 0.086598 0.750000 N\n0.391118 0.304290 0.750000 N\n0.086441 0.390532 0.250000 N\n0.303821 0.913402 0.250000 N\n0.608882 0.695710 0.250000 N\n",
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],
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"density_atomic": 0.06228847131031723,
"volume": 224.76069335933587,
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"formula_full": "Ca6 Cu2 N6",
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{
"id": "mp-1293053",
"created_at": "2022-09-04T14:39:05.973342Z",
"structure_string": "Mg4 Mn4 Si4 O20\n1.0\n6.404023 -0.007668 -0.007452\n2.895212 -6.301781 -0.014222\n0.008172 -0.013309 -8.316123\nMg Mn Si O\n4 4 4 20\ndirect\n0.250762 0.238360 0.920892 Mg\n0.750804 0.238329 0.420891 Mg\n0.251745 0.742363 0.580575 Mg\n0.751766 0.742321 0.080573 Mg\n0.750159 0.494022 0.750735 Mn\n0.249724 0.994135 0.250375 Mn\n0.250170 0.493963 0.250746 Mn\n0.749679 0.993991 0.750370 Mn\n0.249817 0.243509 0.570970 Si\n0.749821 0.243510 0.070971 Si\n0.249376 0.744186 0.929859 Si\n0.749388 0.744189 0.429861 Si\n0.250296 0.743457 0.338826 O\n0.750282 0.743468 0.838819 O\n0.250084 0.244404 0.162658 O\n0.750069 0.244416 0.662652 O\n0.133839 0.118219 0.459897 O\n0.633824 0.118244 0.959895 O\n0.368992 0.366809 0.459515 O\n0.868969 0.366827 0.959515 O\n0.363838 0.872315 0.039640 O\n0.863825 0.872343 0.539636 O\n0.131068 0.621544 0.042427 O\n0.631048 0.621566 0.542424 O\n0.431831 0.575613 0.803535 O\n0.931879 0.575601 0.303572 O\n0.069538 0.909356 0.799803 O\n0.569560 0.909325 0.299773 O\n0.068768 0.411958 0.698114 O\n0.568813 0.411952 0.198153 O\n0.430254 0.076564 0.699887 O\n0.930271 0.076540 0.199863 O\n",
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"formula_full": "Mg4 Mn4 Si4 O20",
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}