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{
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"results": [
{
"id": "mp-1220767",
"created_at": "2022-09-04T14:40:09.638389Z",
"structure_string": "Na2 La4 Mn6 O18\n1.0\n5.501059 0.010321 -0.014105\n-2.776759 -4.774084 6.754942\n-2.742166 -4.638491 -6.645092\nNa La Mn O\n2 4 6 18\ndirect\n0.333324 0.416660 0.249986 Na\n0.333319 0.916655 0.749979 Na\n0.000252 0.246224 0.754537 La\n0.000231 0.746214 0.254518 La\n0.666441 0.587112 0.745466 La\n0.666428 0.087115 0.245481 La\n0.333332 0.166655 0.500025 Mn\n0.667168 0.831352 0.502059 Mn\n0.999491 0.502006 0.497926 Mn\n0.333340 0.666663 0.000025 Mn\n0.667164 0.331347 0.002061 Mn\n0.999484 0.001995 0.997928 Mn\n0.833328 0.166692 0.000005 O\n0.833321 0.666700 0.500001 O\n0.833344 0.416686 0.250005 O\n0.833351 0.916688 0.750011 O\n0.333357 0.166688 0.000003 O\n0.333364 0.666696 0.500003 O\n0.504320 0.503991 0.992439 O\n0.504317 0.003989 0.492442 O\n0.162341 0.829298 0.007558 O\n0.162344 0.329294 0.507554 O\n0.505478 0.260522 0.750342 O\n0.505475 0.760518 0.250336 O\n0.161198 0.572833 0.749664 O\n0.161198 0.072830 0.249666 O\n0.990996 0.503824 0.992013 O\n0.990992 0.003829 0.492014 O\n0.675652 0.829464 0.007976 O\n0.675648 0.329461 0.507977 O\n",
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"formula_full": "Na2 La4 Mn6 O18",
"formula_reduced": "NaLa2Mn3O9",
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{
"id": "mp-1222885",
"created_at": "2022-09-04T14:40:09.645082Z",
"structure_string": "La1 Er1 Se2\n1.0\n7.103285 -2.057052 0.000000\n7.103285 2.057052 0.000000\n6.507580 0.000000 3.512766\nLa Er Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Er\n0.258145 0.258145 0.258145 Se\n0.741855 0.741855 0.741855 Se\n",
"nsites": 4,
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"elements": [
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"density": 7.506930696986542,
"density_atomic": 0.0389651421418525,
"volume": 102.65585546789512,
"volume_molar": 15.455200286647004,
"formula_full": "La1 Er1 Se2",
"formula_reduced": "LaErSe2",
"formula_anonymous": "ABC2",
"energy": -24.83881027,
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"energy_above_hull": null,
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"energy_uncorrected": -23.89481027,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.565000Z",
"spacegroup": 166
},
{
"id": "mp-1104843",
"created_at": "2022-09-04T14:40:09.653708Z",
"structure_string": "Zn2 Cu4 Si2 Se8\n1.0\n6.511105 0.000000 0.000000\n0.000000 6.843992 0.000000\n0.000000 0.000000 7.833868\nZn Cu Si Se\n2 4 2 8\ndirect\n0.656603 0.349377 0.500000 Zn\n0.156603 0.650623 0.000000 Zn\n0.163168 0.174122 0.747167 Cu\n0.163168 0.174122 0.252833 Cu\n0.663168 0.825878 0.752833 Cu\n0.663168 0.825878 0.247167 Cu\n0.155250 0.670287 0.500000 Si\n0.655250 0.329713 0.000000 Si\n0.039505 0.350062 0.500000 Se\n0.539505 0.649938 0.000000 Se\n0.513225 0.682703 0.500000 Se\n0.013225 0.317297 0.000000 Se\n0.535090 0.162434 0.759847 Se\n0.535090 0.162434 0.240153 Se\n0.035090 0.837566 0.740153 Se\n0.035090 0.837566 0.259847 Se\n",
"nsites": 16,
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"elements": [
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"Cu",
"Si",
"Se"
],
"chemical_system": "Cu-Se-Si-Zn",
"density": 5.103273872038245,
"density_atomic": 0.04583313256129602,
"volume": 349.0924382836373,
"volume_molar": 13.13927375997298,
"formula_full": "Zn2 Cu4 Si2 Se8",
"formula_reduced": "ZnCu2SiSe4",
"formula_anonymous": "ABC2D4",
"energy": -67.85833640999999,
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"updated_at": "2021-11-28T01:34:52.710000Z",
"spacegroup": 31
},
{
"id": "mp-679669",
"created_at": "2022-09-04T14:40:09.661375Z",
"structure_string": "Na4 Zr8 S4 N8 Cl4\n1.0\n7.365226 0.000000 0.000000\n0.000000 6.405680 0.000000\n0.000000 2.088665 10.017997\nNa Zr S N Cl\n4 8 4 8 4\ndirect\n0.374956 0.240791 0.005136 Na\n0.125044 0.740791 0.005136 Na\n0.874956 0.259209 0.994864 Na\n0.625044 0.759209 0.994864 Na\n0.133396 0.972581 0.368361 Zr\n0.380976 0.054169 0.626056 Zr\n0.880976 0.445831 0.373944 Zr\n0.119024 0.554169 0.626056 Zr\n0.619024 0.945831 0.373944 Zr\n0.866604 0.027419 0.631639 Zr\n0.366604 0.472581 0.368361 Zr\n0.633396 0.527419 0.631639 Zr\n0.377281 0.853005 0.191463 S\n0.122719 0.353005 0.191463 S\n0.877281 0.646995 0.808537 S\n0.622719 0.146995 0.808537 S\n0.366678 0.401964 0.588017 N\n0.133322 0.901964 0.588017 N\n0.885133 0.373567 0.586973 N\n0.614867 0.873567 0.586973 N\n0.114867 0.626433 0.413027 N\n0.866678 0.098036 0.411983 N\n0.633322 0.598036 0.411983 N\n0.385133 0.126433 0.413027 N\n0.371687 0.639798 0.827303 Cl\n0.128313 0.139798 0.827303 Cl\n0.871687 0.860202 0.172697 Cl\n0.628313 0.360202 0.172697 Cl\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Zr",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-Na-S-Zr",
"density": 4.229595974463966,
"density_atomic": 0.05924146871960817,
"volume": 472.64189435486355,
"volume_molar": 10.165414345992993,
"formula_full": "Na4 Zr8 S4 N8 Cl4",
"formula_reduced": "NaZr2SN2Cl",
"formula_anonymous": "ABCD2E2",
"energy": -216.8255518,
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"updated_at": "2021-11-28T01:34:45.287000Z",
"spacegroup": 14
},
{
"id": "mp-561247",
"created_at": "2022-09-04T14:40:09.667411Z",
"structure_string": "Na8 Lu4 Mo4 P4 O32\n1.0\n-3.411756 6.028150 9.085388\n3.411756 -6.028150 9.085388\n3.411756 6.028150 -9.085388\nNa Lu Mo P O\n8 4 4 4 32\ndirect\n0.903841 0.857043 0.068321 Na\n0.403841 0.335520 0.046798 Na\n0.711278 0.164480 0.568321 Na\n0.788722 0.357043 0.453202 Na\n0.288722 0.835520 0.431679 Na\n0.596159 0.664480 0.953202 Na\n0.211278 0.642957 0.546798 Na\n0.096159 0.142957 0.931679 Na\n0.178455 0.750000 0.928455 Lu\n0.821545 0.250000 0.071545 Lu\n0.678455 0.750000 0.428455 Lu\n0.321545 0.250000 0.571545 Lu\n0.925694 0.675694 0.250000 Mo\n0.574306 0.824306 0.750000 Mo\n0.074306 0.324306 0.750000 Mo\n0.425694 0.175694 0.250000 Mo\n0.068398 0.250000 0.318398 P\n0.431602 0.750000 0.181602 P\n0.568398 0.250000 0.818398 P\n0.931602 0.750000 0.681602 P\n0.423312 0.171329 0.730365 O\n0.399051 0.812189 0.671143 O\n0.923312 0.192947 0.251983 O\n0.656438 0.079950 0.722224 O\n0.059036 0.307053 0.230365 O\n0.156438 0.434214 0.576488 O\n0.843562 0.565786 0.423512 O\n0.858953 0.687811 0.086861 O\n0.155585 0.167030 0.560132 O\n0.655585 0.095453 0.988556 O\n0.600949 0.187811 0.328857 O\n0.343562 0.920050 0.277776 O\n0.076688 0.807053 0.748017 O\n0.106898 0.595453 0.939868 O\n0.844415 0.832970 0.439868 O\n0.857727 0.934214 0.777776 O\n0.606898 0.667030 0.511444 O\n0.559037 0.328671 0.751983 O\n0.141047 0.312189 0.913139 O\n0.899051 0.227908 0.586861 O\n0.142273 0.065786 0.222224 O\n0.940963 0.692947 0.769635 O\n0.641047 0.727908 0.828857 O\n0.642273 0.420050 0.076488 O\n0.893102 0.404547 0.060132 O\n0.440963 0.671329 0.248017 O\n0.576688 0.828671 0.269635 O\n0.100949 0.772092 0.413139 O\n0.357727 0.579950 0.923512 O\n0.344415 0.904547 0.011444 O\n0.393102 0.332970 0.488556 O\n0.358953 0.272092 0.171143 O\n",
"nsites": 52,
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"elements": [
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"O"
],
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"density": 4.2288151129275136,
"density_atomic": 0.06957253995795883,
"volume": 747.4213250144736,
"volume_molar": 8.655916204351673,
"formula_full": "Na8 Lu4 Mo4 P4 O32",
"formula_reduced": "Na2LuMoPO8",
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"energy": -396.71770763,
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"updated_at": "2021-11-28T01:34:45.327000Z",
"spacegroup": 73
},
{
"id": "mp-1111479",
"created_at": "2022-09-04T14:40:09.672295Z",
"structure_string": "Cs2 Rb1 Tm1 Cl6\n1.0\n0.000000 5.743696 5.743696\n5.743696 0.000000 5.743696\n5.743696 5.743696 0.000000\nCs Rb Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n0.773281 0.226719 0.226719 Cl\n0.226719 0.226719 0.773281 Cl\n0.226719 0.773281 0.773281 Cl\n0.226719 0.773281 0.226719 Cl\n0.773281 0.226719 0.773281 Cl\n0.773281 0.773281 0.226719 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Cs-Rb-Tm",
"density": 3.211499100067345,
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"formula_full": "Cs2 Rb1 Tm1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1101522",
"created_at": "2022-09-04T14:40:09.675594Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n6.699723 4.241334 0.000000\n-6.699723 4.241334 0.000000\n0.000000 0.579847 10.512656\nLi Fe P O\n4 4 8 28\ndirect\n0.720705 0.279869 0.998764 Li\n0.720131 0.279295 0.501236 Li\n0.279295 0.720131 0.001236 Li\n0.279869 0.720705 0.498764 Li\n0.678209 0.677777 0.898514 Fe\n0.321791 0.322223 0.101486 Fe\n0.677777 0.678209 0.398514 Fe\n0.322223 0.321791 0.601486 Fe\n0.314960 0.103294 0.862755 P\n0.107447 0.325447 0.861769 P\n0.896706 0.685040 0.637245 P\n0.685040 0.896706 0.137245 P\n0.674553 0.892553 0.638231 P\n0.892553 0.674553 0.138231 P\n0.325447 0.107447 0.361769 P\n0.103294 0.314960 0.362755 P\n0.116803 0.122544 0.882515 O\n0.088784 0.703074 0.121135 O\n0.911216 0.296926 0.878865 O\n0.703074 0.088784 0.621135 O\n0.122544 0.116803 0.382515 O\n0.199131 0.401828 0.727434 O\n0.810237 0.608001 0.772594 O\n0.401828 0.199131 0.227434 O\n0.883197 0.877456 0.117485 O\n0.553200 0.758405 0.535522 O\n0.391999 0.189763 0.727406 O\n0.800869 0.598172 0.272566 O\n0.440683 0.236600 0.964110 O\n0.598172 0.800869 0.772566 O\n0.608001 0.810237 0.272594 O\n0.236600 0.440683 0.464110 O\n0.763400 0.559317 0.535890 O\n0.758405 0.553200 0.035522 O\n0.446800 0.241595 0.464478 O\n0.559317 0.763400 0.035890 O\n0.278432 0.905112 0.883160 O\n0.094888 0.721568 0.616840 O\n0.296926 0.911216 0.378865 O\n0.189763 0.391999 0.227406 O\n0.241595 0.446800 0.964478 O\n0.905112 0.278432 0.383160 O\n0.877456 0.883197 0.617485 O\n0.721568 0.094888 0.116840 O\n",
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"density_atomic": 0.07364629550592436,
"volume": 597.4502817519245,
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"formula_full": "Li4 Fe4 P8 O28",
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"energy": -327.03323056,
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"updated_at": "2021-11-28T01:34:46.213000Z",
"spacegroup": 15
},
{
"id": "mp-1226754",
"created_at": "2022-09-04T14:40:09.677831Z",
"structure_string": "Cd2 As2 P2\n1.0\n-2.320982 3.932303 4.061461\n2.320982 -3.932303 4.061461\n2.320982 3.932303 -4.061461\nCd As P\n2 2 2\ndirect\n0.250000 0.389410 0.139410 Cd\n0.750000 0.110590 0.360590 Cd\n0.935653 0.750000 0.685653 As\n0.564347 0.250000 0.814347 As\n0.573703 0.823703 0.750000 P\n0.926297 0.676297 0.250000 P\n",
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"volume": 148.2726418256972,
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"formula_full": "Cd2 As2 P2",
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{
"id": "mp-1198320",
"created_at": "2022-09-04T14:40:09.689578Z",
"structure_string": "Y4 Cu10 Ni24\n1.0\n0.000000 0.000000 -8.132695\n-4.169656 -7.204627 0.000000\n-4.169656 7.204627 0.000000\nY Cu Ni\n4 10 24\ndirect\n0.750000 0.999642 0.000358 Y\n0.250000 0.000358 0.999642 Y\n0.250000 0.666339 0.333661 Y\n0.750000 0.333661 0.666339 Y\n0.605043 0.666691 0.333309 Cu\n0.394957 0.333309 0.666691 Cu\n0.105043 0.333309 0.666691 Cu\n0.894957 0.666691 0.333309 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.750000 0.674048 0.038014 Ni\n0.750000 0.363956 0.326014 Ni\n0.750000 0.962049 0.636317 Ni\n0.750000 0.363683 0.037951 Ni\n0.750000 0.961986 0.325952 Ni\n0.750000 0.673986 0.636044 Ni\n0.250000 0.325952 0.961986 Ni\n0.250000 0.636044 0.673986 Ni\n0.250000 0.037951 0.363683 Ni\n0.250000 0.636317 0.962049 Ni\n0.250000 0.038014 0.674048 Ni\n0.250000 0.326014 0.363956 Ni\n0.481757 0.835699 0.671519 Ni\n0.481855 0.835776 0.164224 Ni\n0.481757 0.328481 0.164301 Ni\n0.518243 0.164301 0.328481 Ni\n0.518145 0.164224 0.835776 Ni\n0.518243 0.671519 0.835699 Ni\n0.981757 0.164301 0.328481 Ni\n0.981855 0.164224 0.835776 Ni\n0.981757 0.671519 0.835699 Ni\n0.018243 0.835699 0.671519 Ni\n0.018145 0.835776 0.164224 Ni\n0.018243 0.328481 0.164301 Ni\n",
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"formula_full": "Y4 Cu10 Ni24",
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"energy": -211.830549,
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