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{
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{
"id": "mp-1026468",
"created_at": "2022-09-04T14:48:31.665906Z",
"structure_string": "Mg14 Cd1 Mo1\n1.0\n6.304282 0.000000 0.000000\n-3.152141 5.459668 0.000000\n-0.000000 -0.000000 9.962351\nMg Cd Mo\n14 1 1\ndirect\n0.167634 0.833816 0.125000 Mg\n0.166941 0.833470 0.625000 Mg\n0.666184 0.332366 0.125000 Mg\n0.666530 0.333059 0.625000 Mg\n0.666184 0.833816 0.125000 Mg\n0.666530 0.833470 0.625000 Mg\n0.326882 0.173118 0.367863 Mg\n0.326882 0.173118 0.882137 Mg\n0.326882 0.653766 0.367863 Mg\n0.326882 0.653766 0.882137 Mg\n0.846234 0.173118 0.367863 Mg\n0.846234 0.173118 0.882137 Mg\n0.833333 0.666667 0.374086 Mg\n0.833333 0.666667 0.875914 Mg\n0.166667 0.333333 0.625000 Cd\n0.166667 0.333333 0.125000 Mo\n",
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},
{
"id": "mp-625948",
"created_at": "2022-09-04T14:48:31.665875Z",
"structure_string": "H28 N4 O24\n1.0\n14.570650 0.000000 0.000000\n0.000000 3.809668 0.000000\n0.000000 0.271175 10.167235\nH N O\n28 4 24\ndirect\n0.379090 0.317312 0.287262 H\n0.318773 0.045022 0.211458 H\n0.718624 0.570080 0.316870 H\n0.659207 0.796944 0.213339 H\n0.218624 0.429920 0.683130 H\n0.159207 0.203056 0.786661 H\n0.879090 0.682688 0.712738 H\n0.818773 0.954978 0.788542 H\n0.105077 0.175596 0.249452 H\n0.027502 0.159562 0.354988 H\n0.998904 0.569674 0.212034 H\n0.996063 0.884210 0.100342 H\n0.906605 0.559261 0.086941 H\n0.496063 0.115790 0.899658 H\n0.406605 0.440739 0.913059 H\n0.605077 0.824404 0.750548 H\n0.498904 0.430326 0.787966 H\n0.527502 0.840438 0.645012 H\n0.178430 0.769783 0.489457 H\n0.100550 0.664465 0.599036 H\n0.136509 0.066273 0.603196 H\n0.804605 0.292660 0.034883 H\n0.859870 0.545082 0.922036 H\n0.304605 0.707340 0.965117 H\n0.359870 0.454918 0.077964 H\n0.678430 0.230217 0.510543 H\n0.600550 0.335535 0.400964 H\n0.636509 0.933727 0.396804 H\n0.151716 0.986515 0.015493 N\n0.827186 0.428303 0.495329 N\n0.327186 0.571697 0.504671 N\n0.651716 0.013485 0.984507 N\n0.177319 0.905451 0.131086 O\n0.817836 0.395450 0.372372 O\n0.317836 0.604550 0.627628 O\n0.677319 0.094549 0.868914 O\n0.207295 0.947657 0.918736 O\n0.757798 0.368809 0.572889 O\n0.257798 0.631191 0.427111 O\n0.707295 0.052343 0.081264 O\n0.072609 0.105481 0.991853 O\n0.901611 0.518273 0.544511 O\n0.401611 0.481727 0.455489 O\n0.572609 0.894519 0.008147 O\n0.370234 0.206979 0.201308 O\n0.656184 0.674821 0.301493 O\n0.156184 0.325179 0.698507 O\n0.870234 0.793021 0.798692 O\n0.064575 0.323882 0.302425 O\n0.956796 0.731720 0.158277 O\n0.456796 0.268280 0.841723 O\n0.564575 0.676118 0.697575 O\n0.117379 0.862454 0.538110 O\n0.864250 0.400109 0.008262 O\n0.364250 0.599891 0.991738 O\n0.617379 0.137546 0.461890 O\n",
"nsites": 56,
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"elements": [
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"N",
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],
"chemical_system": "H-N-O",
"density": 1.3776655337731716,
"density_atomic": 0.09922454340361203,
"volume": 564.3764947570568,
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"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy": -309.65065814,
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"updated_at": "2021-11-28T01:40:01.098000Z",
"spacegroup": 4
},
{
"id": "mp-13109",
"created_at": "2022-09-04T14:48:31.676527Z",
"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
"nsites": 10,
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"elements": [
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"Hf",
"O"
],
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"density": 7.493388153819448,
"density_atomic": 0.07183231486349594,
"volume": 139.2131106870655,
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"formula_full": "Sr2 Hf2 O6",
"formula_reduced": "SrHfO3",
"formula_anonymous": "ABC3",
"energy": -91.08384599,
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"spacegroup": 74
},
{
"id": "mp-1183787",
"created_at": "2022-09-04T14:48:31.717792Z",
"structure_string": "Ce1 Er3\n1.0\n-2.496219 2.496219 4.970452\n2.496219 -2.496219 4.970452\n2.496219 2.496219 -4.970452\nCe Er\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 Er\n0.500000 0.500000 0.000000 Er\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.032287821740962404,
"volume": 123.88571864931177,
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"formula_full": "Ce1 Er3",
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"formula_anonymous": "AB3",
"energy": -19.30719623,
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"updated_at": "2021-11-28T01:39:58.472000Z",
"spacegroup": 139
},
{
"id": "mp-706252",
"created_at": "2022-09-04T14:48:31.718071Z",
"structure_string": "Li8 Fe40 O64\n1.0\n8.414081 -0.004909 -0.017322\n-0.004942 8.376634 -0.015388\n-0.033808 -0.029779 16.765603\nLi Fe O\n8 40 64\ndirect\n0.127107 0.622543 0.062820 Li\n0.122800 0.630441 0.564794 Li\n0.124449 0.871190 0.684456 Li\n0.132134 0.122189 0.316076 Li\n0.368794 0.123349 0.436287 Li\n0.372981 0.124608 0.934871 Li\n0.623705 0.627092 0.313924 Li\n0.621944 0.624796 0.811843 Li\n0.006789 0.506791 0.254218 Fe\n0.004236 0.498732 0.749605 Fe\n0.126074 0.371345 0.439246 Fe\n0.126767 0.871527 0.189932 Fe\n0.129685 0.373899 0.936268 Fe\n0.127090 0.125830 0.811666 Fe\n0.246127 0.742148 0.373704 Fe\n0.248526 0.744671 0.873279 Fe\n0.249031 0.250053 0.125318 Fe\n0.247126 0.246978 0.624454 Fe\n0.368030 0.871841 0.058993 Fe\n0.364740 0.877904 0.561301 Fe\n0.374234 0.624407 0.188184 Fe\n0.372429 0.626923 0.688573 Fe\n0.376998 0.370673 0.318187 Fe\n0.376984 0.372977 0.812600 Fe\n0.494680 0.506556 0.998541 Fe\n0.504492 0.504348 0.501497 Fe\n0.502790 0.003015 0.252324 Fe\n0.500411 0.006497 0.750890 Fe\n0.621983 0.873597 0.935361 Fe\n0.620937 0.877066 0.435570 Fe\n0.619160 0.127275 0.059345 Fe\n0.626129 0.127367 0.563399 Fe\n0.623572 0.382275 0.191126 Fe\n0.626758 0.373966 0.688037 Fe\n0.744614 0.745649 0.124244 Fe\n0.747945 0.745741 0.625050 Fe\n0.746796 0.243204 0.376528 Fe\n0.746349 0.245284 0.872003 Fe\n0.874767 0.625807 0.936263 Fe\n0.874965 0.622266 0.438039 Fe\n0.882648 0.377958 0.062361 Fe\n0.873166 0.374820 0.563432 Fe\n0.875198 0.873581 0.313179 Fe\n0.876263 0.872230 0.807971 Fe\n0.879236 0.124933 0.192580 Fe\n0.876767 0.125877 0.686305 Fe\n0.003792 0.007170 0.499364 Fe\n0.003006 0.005391 0.997756 Fe\n0.113592 0.606520 0.438043 O\n0.115063 0.608205 0.937093 O\n0.131659 0.875086 0.064994 O\n0.133487 0.880578 0.562613 O\n0.118847 0.371856 0.053790 O\n0.106711 0.368441 0.557351 O\n0.108210 0.874497 0.309300 O\n0.141972 0.631345 0.186464 O\n0.134116 0.622488 0.687926 O\n0.115615 0.892842 0.815734 O\n0.125461 0.144205 0.436912 O\n0.124627 0.140461 0.929553 O\n0.115008 0.114815 0.187725 O\n0.106810 0.133436 0.694806 O\n0.133408 0.373840 0.318680 O\n0.139241 0.362517 0.818108 O\n0.375426 0.633789 0.071599 O\n0.374403 0.633300 0.568185 O\n0.383974 0.873249 0.440139 O\n0.388473 0.869851 0.940683 O\n0.367699 0.862420 0.184688 O\n0.379415 0.866840 0.685512 O\n0.384459 0.115225 0.062884 O\n0.378928 0.379988 0.432891 O\n0.394892 0.119935 0.565595 O\n0.362952 0.378157 0.930126 O\n0.375116 0.615376 0.303991 O\n0.376757 0.605661 0.809359 O\n0.377767 0.138771 0.310942 O\n0.359803 0.140406 0.810334 O\n0.381262 0.387370 0.190622 O\n0.390697 0.376988 0.692856 O\n0.616945 0.882038 0.055343 O\n0.622014 0.892159 0.559624 O\n0.634232 0.639243 0.937825 O\n0.638609 0.635717 0.438007 O\n0.624544 0.110578 0.939779 O\n0.629297 0.115726 0.447721 O\n0.610159 0.616473 0.186530 O\n0.620485 0.605628 0.688211 O\n0.642589 0.876554 0.316459 O\n0.633885 0.882368 0.819915 O\n0.631641 0.368862 0.065147 O\n0.637117 0.363638 0.569867 O\n0.619082 0.374850 0.307972 O\n0.611673 0.367647 0.805177 O\n0.635409 0.136246 0.181853 O\n0.640323 0.137874 0.681930 O\n0.872527 0.867004 0.431154 O\n0.861211 0.869049 0.933820 O\n0.875285 0.614382 0.058625 O\n0.873594 0.607156 0.559762 O\n0.871703 0.640127 0.315876 O\n0.874660 0.634206 0.815955 O\n0.865088 0.133664 0.066239 O\n0.862096 0.139571 0.568942 O\n0.884773 0.379494 0.939152 O\n0.867962 0.382080 0.444240 O\n0.880764 0.878157 0.192866 O\n0.869424 0.893223 0.690515 O\n0.868620 0.371060 0.184474 O\n0.863133 0.361553 0.682355 O\n0.871419 0.109876 0.308231 O\n0.888684 0.120561 0.805172 O\n",
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"elements": [
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],
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"volume": 1181.6586420310598,
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"formula_full": "Li8 Fe40 O64",
"formula_reduced": "LiFe5O8",
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"energy": -858.47511694,
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"spacegroup": 1
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{
"id": "mp-759316",
"created_at": "2022-09-04T14:48:31.722593Z",
"structure_string": "Li2 Mn4 O6 F2\n1.0\n5.141345 -3.073302 0.000000\n5.141345 3.073302 0.000000\n3.304241 0.000000 4.996059\nLi Mn O F\n2 4 6 2\ndirect\n0.106275 0.106275 0.106275 Li\n0.893725 0.893725 0.893725 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.742027 0.742027 0.304912 O\n0.742027 0.304912 0.742027 O\n0.304912 0.742027 0.742027 O\n0.695088 0.257973 0.257973 O\n0.257973 0.257973 0.695088 O\n0.257973 0.695088 0.257973 O\n0.762596 0.762596 0.762596 F\n0.237404 0.237404 0.237404 F\n",
"nsites": 14,
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"elements": [
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"F"
],
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"density": 3.8664946547272474,
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"volume": 157.88451597182328,
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"formula_full": "Li2 Mn4 O6 F2",
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{
"id": "mp-1333042",
"created_at": "2022-09-04T14:48:31.736557Z",
"structure_string": "Mg4 Cu2 W2 O12\n1.0\n5.175746 0.000000 0.000000\n0.000000 5.001219 0.000000\n0.000000 4.851618 8.527565\nMg Cu W O\n4 2 2 12\ndirect\n0.051994 0.294410 0.732203 Mg\n0.551994 0.705590 0.767797 Mg\n0.948006 0.705590 0.267797 Mg\n0.448006 0.294410 0.232203 Mg\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.289708 0.700777 0.608877 O\n0.789708 0.299223 0.891123 O\n0.710292 0.299223 0.391123 O\n0.210292 0.700777 0.108877 O\n0.200873 0.361301 0.447653 O\n0.700873 0.638699 0.052347 O\n0.799127 0.638699 0.552347 O\n0.299127 0.361301 0.947653 O\n0.392559 0.038479 0.802759 O\n0.892559 0.961521 0.697241 O\n0.107441 0.038479 0.302759 O\n0.607441 0.961521 0.197241 O\n",
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{
"id": "mp-1517283",
"created_at": "2022-09-04T14:39:05.114072Z",
"structure_string": "Ba1 Ca1 Dy1 Fe1 O6\n1.0\n0.000000 -4.090823 -4.090823\n4.090823 0.000000 -4.090823\n4.090823 -4.090823 0.000000\nBa Ca Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731074 0.268926 0.268926 O\n0.268926 0.731074 0.731074 O\n0.731074 0.268926 0.731074 O\n0.268926 0.731074 0.268926 O\n0.731074 0.731074 0.268926 O\n0.268926 0.268926 0.731074 O\n",
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"formula_full": "Ba1 Ca1 Dy1 Fe1 O6",
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{
"id": "mp-1226956",
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"structure_string": "Cd10 P6 O26\n1.0\n0.000000 0.000000 -6.697285\n-4.780709 -8.280546 0.000000\n-4.780756 8.280574 0.000000\nCd P O\n10 6 26\ndirect\n0.500410 0.666669 0.333336 Cd\n0.000410 0.333331 0.666664 Cd\n0.497776 0.333331 0.666664 Cd\n0.997776 0.666669 0.333336 Cd\n0.746735 0.002624 0.757801 Cd\n0.746735 0.242191 0.244815 Cd\n0.746735 0.755183 0.997370 Cd\n0.246735 0.997376 0.242199 Cd\n0.246735 0.757809 0.755185 Cd\n0.246735 0.244817 0.002630 Cd\n0.747125 0.369909 0.975187 P\n0.747124 0.024815 0.394721 P\n0.747125 0.605276 0.630093 P\n0.247125 0.630091 0.024813 P\n0.247124 0.975185 0.605279 P\n0.247125 0.394724 0.369907 P\n0.747438 0.489064 0.160473 O\n0.747439 0.839526 0.328601 O\n0.747438 0.671407 0.510939 O\n0.247438 0.510936 0.839527 O\n0.247439 0.160474 0.671399 O\n0.247438 0.328593 0.489061 O\n0.559748 0.259949 0.919605 O\n0.559748 0.080385 0.340337 O\n0.559748 0.659655 0.740047 O\n0.059748 0.740051 0.080395 O\n0.059748 0.919615 0.659663 O\n0.059748 0.340345 0.259953 O\n0.430384 0.744877 0.077645 O\n0.430382 0.922364 0.667238 O\n0.430383 0.332768 0.255125 O\n0.930384 0.255123 0.922355 O\n0.930382 0.077636 0.332762 O\n0.930383 0.667232 0.744875 O\n0.751564 0.463126 0.878065 O\n0.751564 0.121944 0.585066 O\n0.751564 0.414934 0.536875 O\n0.251564 0.536874 0.121935 O\n0.251564 0.878056 0.414934 O\n0.251564 0.585066 0.463125 O\n0.740832 0.999999 0.999991 O\n0.240832 0.000001 0.000009 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cd-O-P",
"density": 5.404942784636075,
"density_atomic": 0.07920751018728815,
"volume": 530.2527487695288,
"volume_molar": 7.602992122540522,
"formula_full": "Cd10 P6 O26",
"formula_reduced": "Cd5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -258.74921267,
"energy_per_atom": -6.160695539761905,
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"formation_energy": null,
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"energy_uncorrected": -240.88721267,
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"updated_at": "2021-11-28T01:34:23.304000Z",
"spacegroup": 173
},
{
"id": "mp-1225525",
"created_at": "2022-09-04T14:39:05.125106Z",
"structure_string": "Er2 Mn3 Ga1\n1.0\n4.543114 -2.684209 0.000000\n4.543114 2.684209 0.000000\n2.957202 0.000000 4.370334\nEr Mn Ga\n2 3 1\ndirect\n0.623498 0.623498 0.623498 Er\n0.376502 0.376502 0.376502 Er\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Mn",
"Ga"
],
"chemical_system": "Er-Ga-Mn",
"density": 8.865206509428775,
"density_atomic": 0.05629070176270139,
"volume": 106.58953987274045,
"volume_molar": 10.698286877621259,
"formula_full": "Er2 Mn3 Ga1",
"formula_reduced": "Er2Mn3Ga",
"formula_anonymous": "AB2C3",
"energy": -40.12594282,
"energy_per_atom": -6.687657136666666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -40.12594282,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:40.963000Z",
"spacegroup": 166
},
{
"id": "mp-1233864",
"created_at": "2022-09-04T14:39:05.133198Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
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"Fe",
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"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 6.068111656489792,
"density_atomic": 0.07773669075813215,
"volume": 270.1427060400453,
"volume_molar": 7.746844766954548,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.6714932,
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"energy_uncorrected": -145.9154932,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.019000Z",
"spacegroup": 1
},
{
"id": "mp-1220400",
"created_at": "2022-09-04T14:39:05.135441Z",
"structure_string": "Nd4 Sc2 Nb2 O14\n1.0\n-3.735672 3.789961 5.326865\n3.735672 -3.789961 5.326865\n3.735672 3.789961 -5.326865\nNd Sc Nb O\n4 2 2 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.377376 0.627376 0.750000 O\n0.622624 0.372624 0.250000 O\n0.320896 0.070896 0.250000 O\n0.906739 0.656739 0.250000 O\n0.339779 0.677915 0.266462 O\n0.911453 0.073317 0.233538 O\n0.339779 0.073317 0.661864 O\n0.911453 0.677915 0.838136 O\n0.679104 0.929104 0.750000 O\n0.093261 0.343261 0.750000 O\n0.660221 0.322085 0.733538 O\n0.088547 0.926683 0.766462 O\n0.660221 0.926683 0.338136 O\n0.088547 0.322085 0.161864 O\n",
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"elements": [
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],
"chemical_system": "Nb-Nd-O-Sc",
"density": 5.926554342654376,
"density_atomic": 0.07292686103791898,
"volume": 301.672109383138,
"volume_molar": 8.257781391233516,
"formula_full": "Nd4 Sc2 Nb2 O14",
"formula_reduced": "Nd2ScNbO7",
"formula_anonymous": "ABC2D7",
"energy": -201.70421961,
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"updated_at": "2021-11-28T01:34:32.974000Z",
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}
]
}