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{
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"results": [
{
"id": "mp-1218596",
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"structure_string": "Sr6 Mg1 Mo3 O14\n1.0\n2.862771 -10.457392 0.000000\n2.862771 10.457392 0.000000\n0.000000 0.000000 5.674924\nSr Mg Mo O\n6 1 3 14\ndirect\n0.498314 0.501686 0.000000 Sr\n0.997949 0.002051 0.500000 Sr\n0.685661 0.314339 0.000000 Sr\n0.189125 0.810875 0.500000 Sr\n0.814336 0.185664 0.500000 Sr\n0.315291 0.684709 0.000000 Sr\n0.400925 0.599075 0.500000 Mg\n0.901512 0.098488 0.000000 Mo\n0.099884 0.900116 0.000000 Mo\n0.596876 0.403124 0.500000 Mo\n0.663904 0.858696 0.760681 O\n0.141304 0.336096 0.239319 O\n0.141304 0.336096 0.760681 O\n0.663904 0.858696 0.239319 O\n0.842211 0.648122 0.752996 O\n0.351878 0.157789 0.247004 O\n0.351878 0.157789 0.752996 O\n0.842211 0.648122 0.247004 O\n0.806528 0.193472 0.000000 O\n0.302268 0.697732 0.500000 O\n0.699621 0.300379 0.500000 O\n0.197042 0.802958 0.000000 O\n0.498114 0.501886 0.500000 O\n0.997962 0.002038 0.000000 O\n",
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"spacegroup": 38
},
{
"id": "mp-1247451",
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"structure_string": "Mg6 Ga6 N10\n1.0\n5.673511 0.027731 -0.026421\n-0.600935 6.707311 -0.041596\n-2.022090 -2.771876 7.520745\nMg Ga N\n6 6 10\ndirect\n0.854355 0.422324 0.611164 Mg\n0.145645 0.577676 0.388836 Mg\n0.720949 0.885204 0.948966 Mg\n0.279051 0.114796 0.051034 Mg\n0.587830 0.515036 0.246898 Mg\n0.412170 0.484964 0.753102 Mg\n0.869637 0.311756 0.968461 Ga\n0.130363 0.688244 0.031539 Ga\n0.693042 0.922323 0.578113 Ga\n0.306958 0.077677 0.421887 Ga\n0.141947 0.854774 0.702948 Ga\n0.858053 0.145226 0.297052 Ga\n0.930476 0.038295 0.821259 N\n0.069524 0.961705 0.178741 N\n0.835274 0.663847 0.494518 N\n0.164726 0.336153 0.505482 N\n0.788859 0.528188 0.860670 N\n0.211141 0.471812 0.139330 N\n0.343474 0.884016 0.556844 N\n0.656526 0.115984 0.443155 N\n0.333304 0.770891 0.895584 N\n0.666696 0.229109 0.104416 N\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.099371551716752,
"density_atomic": 0.07712110807489013,
"volume": 285.2656107927861,
"volume_molar": 7.808680282643333,
"formula_full": "Mg6 Ga6 N10",
"formula_reduced": "Mg3Ga3N5",
"formula_anonymous": "A3B3C5",
"energy": -124.44752304,
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"updated_at": "2021-11-28T01:34:51.676000Z",
"spacegroup": 2
},
{
"id": "mp-757275",
"created_at": "2022-09-04T14:40:31.225251Z",
"structure_string": "Li8 Mn8 F24\n1.0\n10.186736 0.000000 0.000000\n0.000000 7.133177 0.000000\n0.000000 3.264916 7.172977\nLi Mn F\n8 8 24\ndirect\n0.982232 0.247885 0.158632 Li\n0.517768 0.747885 0.158632 Li\n0.257622 0.211180 0.510895 Li\n0.757622 0.288820 0.489105 Li\n0.242378 0.711180 0.510895 Li\n0.742378 0.788820 0.489105 Li\n0.482232 0.252115 0.841368 Li\n0.017768 0.752115 0.841368 Li\n0.764181 0.031231 0.010167 Mn\n0.735819 0.531231 0.010167 Mn\n0.508711 0.151607 0.275270 Mn\n0.991289 0.651607 0.275270 Mn\n0.008711 0.348393 0.724730 Mn\n0.491289 0.848393 0.724730 Mn\n0.264181 0.468769 0.989833 Mn\n0.235819 0.968769 0.989833 Mn\n0.397822 0.088083 0.075913 F\n0.132844 0.232847 0.994812 F\n0.901875 0.982498 0.220021 F\n0.102178 0.588083 0.075913 F\n0.367156 0.732847 0.994812 F\n0.598125 0.482498 0.220021 F\n0.333909 0.321026 0.267610 F\n0.873369 0.375076 0.282211 F\n0.624958 0.088926 0.510378 F\n0.166091 0.821026 0.267610 F\n0.626631 0.875076 0.282211 F\n0.124958 0.411074 0.489622 F\n0.875042 0.588926 0.510378 F\n0.373369 0.124924 0.717789 F\n0.833909 0.178974 0.732390 F\n0.375042 0.911074 0.489622 F\n0.126631 0.624924 0.717789 F\n0.666091 0.678974 0.732390 F\n0.401875 0.517502 0.779979 F\n0.632844 0.267153 0.005188 F\n0.897822 0.411917 0.924087 F\n0.098125 0.017502 0.779979 F\n0.867156 0.767153 0.005188 F\n0.602178 0.911917 0.924087 F\n",
"nsites": 40,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0297681875924773,
"density_atomic": 0.07674365893419156,
"volume": 521.2157011473794,
"volume_molar": 7.84708579657903,
"formula_full": "Li8 Mn8 F24",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -253.63353744,
"energy_per_atom": -6.340838436,
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"updated_at": "2021-11-28T01:35:07.509000Z",
"spacegroup": 14
},
{
"id": "mp-2718",
"created_at": "2022-09-04T14:40:34.650998Z",
"structure_string": "C48 N24\n1.0\n11.125133 0.000000 0.000000\n0.000000 11.125133 0.000000\n0.000000 0.000000 11.125133\nC N\n48 24\ndirect\n0.091968 0.912789 0.995194 C\n0.995194 0.091968 0.912789 C\n0.912789 0.995194 0.091968 C\n0.587211 0.004806 0.591968 C\n0.495194 0.408032 0.087211 C\n0.087211 0.495194 0.408032 C\n0.504806 0.908032 0.412789 C\n0.004806 0.591968 0.587211 C\n0.412789 0.504806 0.908032 C\n0.591968 0.587211 0.004806 C\n0.908032 0.412789 0.504806 C\n0.408032 0.087211 0.495194 C\n0.908032 0.087211 0.004806 C\n0.004806 0.908032 0.087211 C\n0.087211 0.004806 0.908032 C\n0.412789 0.995194 0.408032 C\n0.504806 0.591968 0.912789 C\n0.912789 0.504806 0.591968 C\n0.495194 0.091968 0.587211 C\n0.995194 0.408032 0.412789 C\n0.587211 0.495194 0.091968 C\n0.408032 0.412789 0.995194 C\n0.091968 0.587211 0.495194 C\n0.591968 0.912789 0.504806 C\n0.184717 0.824743 0.989933 C\n0.989933 0.184717 0.824743 C\n0.824743 0.989933 0.184717 C\n0.675257 0.010067 0.684717 C\n0.489933 0.315283 0.175257 C\n0.175257 0.489933 0.315283 C\n0.510067 0.815283 0.324743 C\n0.010067 0.684717 0.675257 C\n0.324743 0.510067 0.815283 C\n0.684717 0.675257 0.010067 C\n0.815283 0.324743 0.510067 C\n0.315283 0.175257 0.489933 C\n0.815283 0.175257 0.010067 C\n0.010067 0.815283 0.175257 C\n0.175257 0.010067 0.815283 C\n0.324743 0.989933 0.315283 C\n0.510067 0.684717 0.824743 C\n0.824743 0.510067 0.684717 C\n0.489933 0.184717 0.675257 C\n0.989933 0.315283 0.324743 C\n0.675257 0.489933 0.184717 C\n0.315283 0.324743 0.989933 C\n0.184717 0.675257 0.489933 C\n0.684717 0.824743 0.510067 C\n0.260632 0.752622 0.984677 N\n0.984677 0.260632 0.752622 N\n0.752622 0.984677 0.260632 N\n0.747378 0.015323 0.760632 N\n0.484677 0.239368 0.247378 N\n0.247378 0.484677 0.239368 N\n0.515323 0.739368 0.252622 N\n0.015323 0.760632 0.747378 N\n0.252622 0.515323 0.739368 N\n0.760632 0.747378 0.015323 N\n0.739368 0.252622 0.515323 N\n0.239368 0.247378 0.484677 N\n0.739368 0.247378 0.015323 N\n0.015323 0.739368 0.247378 N\n0.247378 0.015323 0.739368 N\n0.252622 0.984677 0.239368 N\n0.515323 0.760632 0.752622 N\n0.752622 0.515323 0.760632 N\n0.484677 0.260632 0.747378 N\n0.984677 0.239368 0.252622 N\n0.747378 0.484677 0.260632 N\n0.239368 0.252622 0.984677 N\n0.260632 0.747378 0.484677 N\n0.760632 0.752622 0.515323 N\n",
"nsites": 72,
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"elements": [
"C",
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],
"chemical_system": "C-N",
"density": 1.1006502372585207,
"density_atomic": 0.052289785647367054,
"volume": 1376.9419611997475,
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"formula_full": "C48 N24",
"formula_reduced": "C2N",
"formula_anonymous": "AB2",
"energy": -616.14272523,
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"updated_at": "2021-11-28T01:35:00.138000Z",
"spacegroup": 205
},
{
"id": "mp-531184",
"created_at": "2022-09-04T14:40:34.212148Z",
"structure_string": "Zr48 N8 Cl120\n1.0\n-10.805973 10.805973 10.805973\n10.805973 -10.805973 10.805973\n10.805973 10.805973 -10.805973\nZr N Cl\n48 8 120\ndirect\n0.595299 0.980972 0.954635 Zr\n0.595299 0.114327 0.640664 Zr\n0.519028 0.904701 0.545365 Zr\n0.095299 0.454635 0.480972 Zr\n0.095299 0.140664 0.614327 Zr\n0.019028 0.045365 0.404701 Zr\n0.640664 0.545365 0.526337 Zr\n0.954635 0.859336 0.973663 Zr\n0.973663 0.954635 0.859336 Zr\n0.859336 0.385673 0.904701 Zr\n0.954635 0.595299 0.980972 Zr\n0.973663 0.519028 0.114327 Zr\n0.140664 0.026337 0.045365 Zr\n0.454635 0.473663 0.359336 Zr\n0.473663 0.359336 0.454635 Zr\n0.359336 0.404701 0.885673 Zr\n0.454635 0.480972 0.095299 Zr\n0.473663 0.614327 0.019028 Zr\n0.114327 0.973663 0.519028 Zr\n0.980972 0.526337 0.385673 Zr\n0.114327 0.640664 0.595299 Zr\n0.614327 0.019028 0.473663 Zr\n0.480972 0.885673 0.026337 Zr\n0.614327 0.095299 0.140664 Zr\n0.385673 0.904701 0.859336 Zr\n0.519028 0.114327 0.973663 Zr\n0.385673 0.980972 0.526337 Zr\n0.885673 0.359336 0.404701 Zr\n0.019028 0.473663 0.614327 Zr\n0.885673 0.026337 0.480972 Zr\n0.526337 0.385673 0.980972 Zr\n0.545365 0.519028 0.904701 Zr\n0.640664 0.595299 0.114327 Zr\n0.526337 0.640664 0.545365 Zr\n0.545365 0.526337 0.640664 Zr\n0.859336 0.973663 0.954635 Zr\n0.026337 0.480972 0.885673 Zr\n0.045365 0.404701 0.019028 Zr\n0.140664 0.614327 0.095299 Zr\n0.026337 0.045365 0.140664 Zr\n0.045365 0.140664 0.026337 Zr\n0.359336 0.454635 0.473663 Zr\n0.980972 0.954635 0.595299 Zr\n0.904701 0.859336 0.385673 Zr\n0.904701 0.545365 0.519028 Zr\n0.480972 0.095299 0.454635 Zr\n0.404701 0.885673 0.359336 Zr\n0.404701 0.019028 0.045365 Zr\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.052106 0.447894 0.750000 Cl\n0.731111 0.088776 0.103595 Cl\n0.411224 0.768889 0.396405 Cl\n0.731111 0.142334 0.627516 Cl\n0.552106 0.250000 0.947894 Cl\n0.231111 0.603595 0.588776 Cl\n0.911224 0.896405 0.268889 Cl\n0.231111 0.127516 0.642334 Cl\n0.302106 0.750000 0.197894 Cl\n0.627516 0.396405 0.485181 Cl\n0.014819 0.103595 0.872484 Cl\n0.394864 0.021236 0.816159 Cl\n0.103595 0.872484 0.014819 Cl\n0.802106 0.697894 0.250000 Cl\n0.872484 0.357666 0.768889 Cl\n0.103595 0.731111 0.088776 Cl\n0.014819 0.411224 0.142334 Cl\n0.127516 0.985181 0.896405 Cl\n0.514819 0.372484 0.603595 Cl\n0.478764 0.105136 0.683841 Cl\n0.394864 0.873628 0.578705 Cl\n0.052106 0.104213 0.302106 Cl\n0.478764 0.873628 0.794923 Cl\n0.894864 0.316159 0.521236 Cl\n0.626372 0.105136 0.921295 Cl\n0.603595 0.514819 0.372484 Cl\n0.104213 0.302106 0.052106 Cl\n0.372484 0.268889 0.857666 Cl\n0.514819 0.642334 0.911224 Cl\n0.603595 0.588776 0.231111 Cl\n0.142334 0.014819 0.411224 Cl\n0.142334 0.627516 0.731111 Cl\n0.978764 0.183841 0.605136 Cl\n0.626372 0.021236 0.705077 Cl\n0.894864 0.078705 0.373628 Cl\n0.552106 0.802106 0.604213 Cl\n0.978764 0.294923 0.373628 Cl\n0.578705 0.683841 0.705077 Cl\n0.126372 0.421295 0.605136 Cl\n0.088776 0.485181 0.357666 Cl\n0.604213 0.552106 0.802106 Cl\n0.578705 0.394864 0.873628 Cl\n0.705077 0.626372 0.021236 Cl\n0.683841 0.478764 0.105136 Cl\n0.642334 0.911224 0.514819 Cl\n0.642334 0.231111 0.127516 Cl\n0.794923 0.816159 0.921295 Cl\n0.126372 0.205077 0.521236 Cl\n0.816159 0.921295 0.794923 Cl\n0.197894 0.395787 0.447894 Cl\n0.750000 0.052106 0.447894 Cl\n0.750000 0.197894 0.302106 Cl\n0.302106 0.052106 0.104213 Cl\n0.683841 0.705077 0.578705 Cl\n0.078705 0.205077 0.183841 Cl\n0.705077 0.578705 0.683841 Cl\n0.588776 0.857666 0.985181 Cl\n0.078705 0.373628 0.894864 Cl\n0.183841 0.605136 0.978764 Cl\n0.205077 0.521236 0.126372 Cl\n0.794923 0.478764 0.873628 Cl\n0.816159 0.394864 0.021236 Cl\n0.921295 0.626372 0.105136 Cl\n0.411224 0.142334 0.014819 Cl\n0.294923 0.421295 0.316159 Cl\n0.921295 0.794923 0.816159 Cl\n0.316159 0.294923 0.421295 Cl\n0.697894 0.947894 0.895787 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Cl\n0.521236 0.894864 0.316159 Cl\n0.485181 0.627516 0.396405 Cl\n0.872484 0.014819 0.103595 Cl\n0.985181 0.588776 0.857666 Cl\n0.896405 0.268889 0.911224 Cl\n0.127516 0.642334 0.231111 Cl\n0.197894 0.302106 0.750000 Cl\n0.896405 0.127516 0.985181 Cl\n0.605136 0.978764 0.183841 Cl\n0.985181 0.896405 0.127516 Cl\n0.372484 0.603595 0.514819 Cl\n0.697894 0.250000 0.802106 Cl\n0.768889 0.872484 0.357666 Cl\n0.088776 0.103595 0.731111 Cl\n0.768889 0.396405 0.411224 Cl\n0.447894 0.750000 0.052106 Cl\n0.268889 0.857666 0.372484 Cl\n0.588776 0.231111 0.603595 Cl\n0.268889 0.911224 0.896405 Cl\n0.947894 0.552106 0.250000 Cl\n",
"nsites": 176,
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"elements": [
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zr",
"density": 2.877169909895806,
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"volume": 5047.212913196467,
"volume_molar": 17.269901482362947,
"formula_full": "Zr48 N8 Cl120",
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"energy": -1095.12183404,
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"updated_at": "2021-11-28T01:34:58.545000Z",
"spacegroup": 230
},
{
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"structure_string": "Sr4 Nd4 Eu4 Nb4 O24\n1.0\n8.518851 0.000000 0.000000\n0.000000 8.487829 0.000000\n0.000000 0.000000 8.495129\nSr Nd Eu Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.500000 0.500000 0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.980680 0.200168 0.290576 O\n0.019320 0.799832 0.290576 O\n0.019320 0.200168 0.709424 O\n0.980680 0.799832 0.709424 O\n0.289456 0.980324 0.201305 O\n0.289456 0.019676 0.798695 O\n0.710544 0.019676 0.201305 O\n0.710544 0.980324 0.798695 O\n0.201455 0.289577 0.980496 O\n0.798545 0.289577 0.019504 O\n0.201455 0.710423 0.019504 O\n0.798545 0.710423 0.980496 O\n0.519320 0.299832 0.209424 O\n0.480680 0.700168 0.209424 O\n0.480680 0.299832 0.790576 O\n0.519320 0.700168 0.790576 O\n0.210544 0.519676 0.298695 O\n0.210544 0.480324 0.701305 O\n0.789456 0.480324 0.298695 O\n0.789456 0.519676 0.701305 O\n0.298545 0.210423 0.519504 O\n0.701455 0.210423 0.480496 O\n0.298545 0.789577 0.480496 O\n0.701455 0.789577 0.519504 O\n",
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"nelements": 5,
"elements": [
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"Eu",
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"O"
],
"chemical_system": "Eu-Nb-Nd-O-Sr",
"density": 6.193133962428341,
"density_atomic": 0.06511969676147354,
"volume": 614.2534745902719,
"volume_molar": 9.247802215754252,
"formula_full": "Sr4 Nd4 Eu4 Nb4 O24",
"formula_reduced": "SrNdEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -359.48920097,
"energy_per_atom": -8.98723002425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.00120097,
"band_gap": 0.0962999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9790709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.594000Z",
"spacegroup": 48
},
{
"id": "mp-1080609",
"created_at": "2022-09-04T14:40:44.270711Z",
"structure_string": "In2 Si2 C2 N2\n1.0\n-3.263954 0.000000 0.000000\n0.000000 0.000000 -5.350006\n0.000000 -5.847489 0.000000\nIn Si C N\n2 2 2 2\ndirect\n0.500000 0.504244 0.395219 In\n0.000000 0.004244 0.604781 In\n0.500000 0.994239 0.083437 Si\n0.000000 0.494239 0.916563 Si\n0.500000 0.351420 0.042230 C\n0.000000 0.851420 0.957770 C\n0.500000 0.913997 0.378103 N\n0.000000 0.413997 0.621897 N\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Si",
"C",
"N"
],
"chemical_system": "C-In-N-Si",
"density": 5.49407732791079,
"density_atomic": 0.07834698258519178,
"volume": 102.10986736216776,
"volume_molar": 7.686499927998802,
"formula_full": "In2 Si2 C2 N2",
"formula_reduced": "InSiCN",
"formula_anonymous": "ABCD",
"energy": -52.46878685,
"energy_per_atom": -6.55859835625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.74678685,
"band_gap": 1.7371000000000008,
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"is_magnetic": false,
"total_magnetization": 0.0005268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.213000Z",
"spacegroup": 31
}
]
}