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{
"id": "mp-1245930",
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"structure_string": "Ba1 Fe2 N2\n1.0\n3.358111 -0.000124 -0.000024\n-1.679163 2.908610 0.000032\n0.000050 0.000103 6.707297\nBa Fe N\n1 2 2\ndirect\n0.000001 0.000000 0.499871 Ba\n0.666644 0.333287 0.105137 Fe\n0.333356 0.666717 0.894921 Fe\n0.666677 0.333325 0.825746 N\n0.333322 0.666672 0.174325 N\n",
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{
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"structure_string": "Mg2 Ti6 P8 O28\n1.0\n7.391758 0.000000 0.000000\n0.000000 7.371164 0.000000\n0.000000 3.038247 9.181082\nMg Ti P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.164406 0.826757 0.513234 Ti\n0.664406 0.173243 0.986766 Ti\n0.835594 0.173243 0.486766 Ti\n0.335594 0.826757 0.013234 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.929459 0.433193 0.697256 P\n0.429459 0.566807 0.802744 P\n0.070541 0.566807 0.302744 P\n0.570541 0.433193 0.197256 P\n0.207140 0.142459 0.678573 P\n0.707140 0.857541 0.821427 P\n0.792860 0.857541 0.321427 P\n0.292860 0.142459 0.178573 P\n0.387704 0.202851 0.598332 O\n0.887704 0.797149 0.901668 O\n0.612296 0.797149 0.401668 O\n0.112296 0.202851 0.098332 O\n0.399023 0.653552 0.634761 O\n0.899023 0.346448 0.865239 O\n0.600977 0.346448 0.365239 O\n0.100977 0.653552 0.134761 O\n0.780564 0.376004 0.607620 O\n0.280564 0.623996 0.892380 O\n0.219436 0.623996 0.392380 O\n0.719436 0.376004 0.107620 O\n0.117690 0.343780 0.665629 O\n0.617690 0.656220 0.834371 O\n0.882310 0.656220 0.334371 O\n0.382310 0.343780 0.165629 O\n0.524961 0.643037 0.155279 O\n0.024961 0.356963 0.344721 O\n0.475039 0.356963 0.844721 O\n0.975039 0.643037 0.655279 O\n0.789136 0.963614 0.156495 O\n0.289136 0.036386 0.343505 O\n0.210864 0.036386 0.843505 O\n0.710864 0.963614 0.656495 O\n0.421210 0.041137 0.101891 O\n0.921210 0.958863 0.398109 O\n0.578790 0.958863 0.898109 O\n0.078790 0.041137 0.601891 O\n",
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"formula_full": "Mg2 Ti6 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-771695",
"created_at": "2022-09-04T14:45:07.675805Z",
"structure_string": "Mn5 Cr1 P6 O24\n1.0\n7.471184 -4.281731 0.000000\n7.471184 4.281731 0.000000\n5.017327 0.000000 6.998446\nMn Cr P O\n5 1 6 24\ndirect\n0.999648 0.999648 0.999648 Mn\n0.356389 0.356389 0.356389 Mn\n0.500559 0.500559 0.500559 Mn\n0.143589 0.143589 0.143589 Mn\n0.643948 0.643948 0.643948 Mn\n0.857754 0.857754 0.857754 Cr\n0.459394 0.749876 0.039989 P\n0.749876 0.039989 0.459394 P\n0.039989 0.459394 0.749876 P\n0.961382 0.539387 0.250369 P\n0.250369 0.961382 0.539387 P\n0.539387 0.250369 0.961382 P\n0.698470 0.879963 0.486875 O\n0.879963 0.486875 0.698470 O\n0.486875 0.698470 0.879963 O\n0.262085 0.914766 0.059405 O\n0.617893 0.803133 0.009987 O\n0.443694 0.579956 0.236805 O\n0.914766 0.059405 0.262085 O\n0.579956 0.236805 0.443694 O\n0.989465 0.379261 0.198692 O\n0.236805 0.443694 0.579956 O\n0.944372 0.734862 0.085304 O\n0.198692 0.989465 0.379261 O\n0.803133 0.009987 0.617893 O\n0.059405 0.262085 0.914766 O\n0.765298 0.555088 0.417872 O\n0.009987 0.617893 0.803133 O\n0.417872 0.765298 0.555088 O\n0.085304 0.944372 0.734862 O\n0.555088 0.417872 0.765298 O\n0.379261 0.198692 0.989465 O\n0.734862 0.085304 0.944372 O\n0.506736 0.305513 0.122221 O\n0.122221 0.506736 0.305513 O\n0.305513 0.122221 0.506736 O\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Cr-Mn-O-P",
"density": 3.324803560586417,
"density_atomic": 0.08040111611628709,
"volume": 447.75497827582245,
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"formula_full": "Mn5 Cr1 P6 O24",
"formula_reduced": "Mn5Cr(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -294.11819811,
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{
"id": "mp-755033",
"created_at": "2022-09-04T14:45:07.681013Z",
"structure_string": "Li5 Mn2 P2 C2 O14\n1.0\n0.317677 -0.003282 5.059760\n8.556640 0.084102 0.222731\n0.064086 6.468303 -0.006176\nLi Mn P C O\n5 2 2 2 14\ndirect\n0.796766 0.109937 0.240459 Li\n0.272006 0.267950 0.470854 Li\n0.724286 0.735570 0.511947 Li\n0.727885 0.728625 0.970236 Li\n0.223078 0.899451 0.752487 Li\n0.203432 0.662602 0.247599 Mn\n0.799298 0.331953 0.755159 Mn\n0.724685 0.415292 0.258271 P\n0.263355 0.587500 0.744462 P\n0.697454 0.037907 0.739510 C\n0.321013 0.957761 0.261596 C\n0.944528 0.060233 0.753903 O\n0.416338 0.087660 0.292375 O\n0.527389 0.161398 0.725994 O\n0.791743 0.314679 0.066327 O\n0.856794 0.310219 0.437356 O\n0.424076 0.443106 0.297248 O\n0.158439 0.425732 0.739250 O\n0.834590 0.579268 0.243507 O\n0.572111 0.570985 0.745129 O\n0.155032 0.698431 0.561434 O\n0.159545 0.688357 0.932661 O\n0.486495 0.827374 0.244665 O\n0.614538 0.897819 0.741641 O\n0.071314 0.939408 0.248330 O\n",
"nsites": 25,
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"elements": [
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"formula_full": "Li5 Mn2 P2 C2 O14",
"formula_reduced": "Li5Mn2P2(CO7)2",
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"updated_at": "2021-11-28T01:36:46.407000Z",
"spacegroup": 1
},
{
"id": "mp-1079926",
"created_at": "2022-09-04T14:45:07.747222Z",
"structure_string": "La2 Zr1 Ni1 O6\n1.0\n0.000000 4.052509 4.052509\n4.052509 0.000000 4.052509\n4.052509 4.052509 0.000000\nLa Zr Ni O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ni\n0.753823 0.753823 0.246177 O\n0.246177 0.246177 0.753823 O\n0.753823 0.246177 0.753823 O\n0.246177 0.753823 0.246177 O\n0.246177 0.753823 0.753823 O\n0.753823 0.246177 0.246177 O\n",
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"volume": 133.10732623705698,
"volume_molar": 8.015910547867984,
"formula_full": "La2 Zr1 Ni1 O6",
"formula_reduced": "La2ZrNiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1044676",
"created_at": "2022-09-04T14:45:07.776065Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n5.693055 -3.042020 0.000000\n5.693055 3.042020 0.000000\n4.067586 0.000000 5.011936\nCa Ti O\n2 4 8\ndirect\n0.996296 0.996296 0.996296 Ca\n0.628392 0.628392 0.628392 Ca\n0.244597 0.244597 0.244597 Ti\n0.618512 0.134499 0.618512 Ti\n0.618512 0.618512 0.134499 Ti\n0.134499 0.618512 0.618512 Ti\n0.869803 0.368685 0.368685 O\n0.368685 0.368685 0.869803 O\n0.368685 0.869803 0.368685 O\n0.364105 0.364105 0.364105 O\n0.857682 0.857682 0.857682 O\n0.878483 0.423270 0.878483 O\n0.878483 0.878483 0.423270 O\n0.423270 0.878483 0.878483 O\n",
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"volume": 173.59729624954852,
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"formula_full": "Ca2 Ti4 O8",
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{
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"structure_string": "Fe16 C4 N16\n1.0\n9.983048 0.000000 0.000000\n0.000000 2.708465 0.000000\n0.000000 0.000000 11.334012\nFe C N\n16 4 16\ndirect\n0.114365 0.250000 0.138823 Fe\n0.614365 0.250000 0.361177 Fe\n0.885635 0.750000 0.861177 Fe\n0.385635 0.750000 0.638823 Fe\n0.883364 0.250000 0.072851 Fe\n0.383364 0.250000 0.427149 Fe\n0.116636 0.750000 0.927149 Fe\n0.616636 0.750000 0.572851 Fe\n0.437317 0.250000 0.850740 Fe\n0.937317 0.250000 0.649260 Fe\n0.562683 0.750000 0.149260 Fe\n0.062683 0.750000 0.350740 Fe\n0.182601 0.250000 0.732076 Fe\n0.682601 0.250000 0.767924 Fe\n0.817399 0.750000 0.267924 Fe\n0.317399 0.750000 0.232076 Fe\n0.360823 0.250000 0.004573 C\n0.860823 0.250000 0.495427 C\n0.639177 0.750000 0.995427 C\n0.139177 0.750000 0.504573 C\n0.696985 0.250000 0.215139 N\n0.196985 0.250000 0.284861 N\n0.303015 0.750000 0.784861 N\n0.803015 0.750000 0.715139 N\n0.021095 0.250000 0.830294 N\n0.521095 0.250000 0.669706 N\n0.978905 0.750000 0.169706 N\n0.478905 0.750000 0.330294 N\n0.225638 0.250000 0.006314 N\n0.725638 0.250000 0.493686 N\n0.774362 0.750000 0.993686 N\n0.274362 0.750000 0.506314 N\n0.424359 0.250000 0.111866 N\n0.924359 0.250000 0.388134 N\n0.575641 0.750000 0.888134 N\n0.075641 0.750000 0.611866 N\n",
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"formula_full": "Fe16 C4 N16",
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{
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"formula_full": "La1 Al8 Fe4",
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{
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"created_at": "2022-09-04T14:45:08.286425Z",
"structure_string": "Ce4 P4 Au2 O2\n1.0\n0.000000 -4.182589 0.000000\n-7.554252 -2.091295 0.000000\n-1.101423 -2.091295 -7.496978\nCe P Au O\n4 4 2 2\ndirect\n0.869598 0.949391 0.311413 Ce\n0.130402 0.050609 0.688587 Ce\n0.828648 0.612475 0.730230 Ce\n0.171352 0.387525 0.269770 Ce\n0.450028 0.645736 0.454207 P\n0.549972 0.354264 0.545793 P\n0.850465 0.263843 0.035228 P\n0.149535 0.736157 0.964772 P\n0.587118 0.700697 0.125067 Au\n0.412882 0.299303 0.874933 Au\n0.725131 0.922843 0.626895 O\n0.274869 0.077157 0.373105 O\n",
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{
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"structure_string": "Dy5 Re2 O12\n1.0\n2.834357 6.229954 0.000000\n-2.834357 6.229954 0.000000\n0.000000 2.320235 7.201586\nDy Re O\n5 2 12\ndirect\n0.196344 0.196344 0.642706 Dy\n0.185938 0.185938 0.176809 Dy\n0.500000 0.500000 0.500000 Dy\n0.803656 0.803656 0.357294 Dy\n0.814062 0.814062 0.823191 Dy\n0.713802 0.286198 0.000000 Re\n0.286198 0.713802 0.000000 Re\n0.410527 0.920022 0.915595 O\n0.920022 0.410527 0.915595 O\n0.905275 0.402537 0.427447 O\n0.402537 0.905275 0.427447 O\n0.503016 0.503016 0.204435 O\n0.999621 0.999621 0.175936 O\n0.000379 0.000379 0.824064 O\n0.496984 0.496984 0.795565 O\n0.079978 0.589473 0.084405 O\n0.589473 0.079978 0.084405 O\n0.094725 0.597463 0.572553 O\n0.597463 0.094725 0.572553 O\n",
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"formula_full": "Dy5 Re2 O12",
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"spacegroup": 12
},
{
"id": "mp-1192655",
"created_at": "2022-09-04T14:45:07.697349Z",
"structure_string": "U8 Cr1 Se17\n1.0\n4.362667 6.942685 0.000000\n-4.362667 6.942685 0.000000\n0.000000 2.230274 10.624578\nU Cr Se\n8 1 17\ndirect\n0.818142 0.302235 0.297285 U\n0.302235 0.818142 0.297285 U\n0.181858 0.697765 0.702715 U\n0.697765 0.181858 0.702715 U\n0.202888 0.202888 0.542542 U\n0.797112 0.797112 0.457458 U\n0.681212 0.681212 0.983453 U\n0.318788 0.318788 0.016547 U\n0.000000 0.000000 0.000000 Cr\n0.820597 0.433115 0.534862 Se\n0.433115 0.820597 0.534862 Se\n0.179403 0.566885 0.465138 Se\n0.566885 0.179403 0.465138 Se\n0.945229 0.322267 0.026812 Se\n0.322267 0.945229 0.026812 Se\n0.054771 0.677733 0.973188 Se\n0.677733 0.054771 0.973188 Se\n0.213085 0.213085 0.277095 Se\n0.786915 0.786915 0.722905 Se\n0.058461 0.058461 0.773386 Se\n0.941539 0.941539 0.226614 Se\n0.300223 0.300223 0.756301 Se\n0.699777 0.699777 0.243699 Se\n0.521575 0.521575 0.831568 Se\n0.478425 0.478425 0.168432 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Cr",
"Se"
],
"chemical_system": "Cr-Se-U",
"density": 8.510412547647451,
"density_atomic": 0.04039728117951648,
"volume": 643.6076696464254,
"volume_molar": 14.907292233947514,
"formula_full": "U8 Cr1 Se17",
"formula_reduced": "U8CrSe17",
"formula_anonymous": "AB8C17",
"energy": -196.45724664,
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},
{
"id": "mp-1176150",
"created_at": "2022-09-04T14:45:07.712255Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.992503 0.000000 0.000000\n-0.145631 5.040987 0.000000\n-0.478347 -1.060172 19.307746\nLi Mn Co O\n9 2 5 16\ndirect\n0.002925 0.372182 0.131307 Li\n0.505764 0.622102 0.368840 Li\n0.000190 0.873106 0.625882 Li\n0.498205 0.126879 0.873620 Li\n0.496638 0.875465 0.132390 Li\n0.996095 0.132651 0.367676 Li\n0.499525 0.377447 0.625243 Li\n0.000749 0.623000 0.874804 Li\n0.499605 0.249793 0.249824 Li\n0.998793 0.000136 0.000448 Mn\n0.501346 0.999841 0.499925 Mn\n0.001155 0.500004 0.499276 Co\n0.500392 0.750059 0.750226 Co\n0.497574 0.500216 0.000257 Co\n0.999795 0.749796 0.250163 Co\n0.999535 0.250032 0.749686 Co\n0.477798 0.195589 0.057654 O\n0.993370 0.477544 0.305554 O\n0.503407 0.693769 0.558138 O\n0.996165 0.937074 0.807981 O\n0.967985 0.686113 0.055138 O\n0.515140 0.918565 0.304417 O\n0.970278 0.195183 0.558295 O\n0.496962 0.436227 0.807683 O\n0.483897 0.580466 0.195507 O\n0.030189 0.807752 0.443159 O\n0.503897 0.063206 0.692490 O\n0.031417 0.309221 0.943181 O\n0.007409 0.021233 0.194092 O\n0.496309 0.305896 0.441744 O\n0.003961 0.563795 0.692626 O\n0.523528 0.805657 0.942775 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.121986128641263,
"density_atomic": 0.10986724376177474,
"volume": 291.26060602180604,
"volume_molar": 5.481288647831937,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46014337,
"energy_per_atom": -6.4831294803125,
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"energy_uncorrected": -184.94214337,
"band_gap": 0.0,
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"total_magnetization": 9.398048,
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"updated_at": "2021-11-28T01:36:55.590000Z",
"spacegroup": 1
}
]
}