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{
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"results": [
{
"id": "mp-1247698",
"created_at": "2022-09-04T14:43:22.514540Z",
"structure_string": "Ca16 Mn16 O44\n1.0\n-0.039235 0.001147 5.401731\n10.853144 -0.031742 -0.080584\n-0.042942 15.491912 0.003513\nCa Mn O\n16 16 44\ndirect\n0.002071 0.007064 0.110915 Ca\n0.992025 0.018782 0.627025 Ca\n0.968436 0.537118 0.125980 Ca\n0.997313 0.523624 0.625597 Ca\n0.001075 0.494325 0.392921 Ca\n0.002186 0.494298 0.857295 Ca\n0.999022 0.964980 0.385800 Ca\n0.018820 0.971384 0.873204 Ca\n0.525690 0.231624 0.393964 Ca\n0.504739 0.225210 0.872656 Ca\n0.500483 0.734945 0.389689 Ca\n0.501127 0.740513 0.861335 Ca\n0.479477 0.224735 0.114736 Ca\n0.518596 0.268728 0.629009 Ca\n0.507718 0.783259 0.119975 Ca\n0.510102 0.771951 0.625620 Ca\n0.510055 0.992411 0.992939 Mn\n0.497545 0.001348 0.502579 Mn\n0.471641 0.508175 0.986061 Mn\n0.506035 0.497227 0.504590 Mn\n0.021649 0.243741 0.997280 Mn\n0.012912 0.250196 0.504817 Mn\n0.994279 0.743873 0.998553 Mn\n0.003560 0.749164 0.503628 Mn\n0.908917 0.268826 0.240285 Mn\n0.010685 0.251266 0.752100 Mn\n0.010300 0.752284 0.250020 Mn\n0.001869 0.751702 0.747060 Mn\n0.516113 0.990857 0.255158 Mn\n0.502426 0.002728 0.748872 Mn\n0.506995 0.520266 0.254464 Mn\n0.507140 0.499748 0.746446 Mn\n0.212158 0.108460 0.776131 O\n0.178921 0.576061 0.259448 O\n0.225439 0.611276 0.764349 O\n0.686927 0.402306 0.191647 O\n0.799621 0.397870 0.729314 O\n0.843633 0.907826 0.236014 O\n0.784691 0.893332 0.728839 O\n0.618140 0.161854 0.247881 O\n0.710456 0.148574 0.735227 O\n0.698556 0.655168 0.219539 O\n0.717155 0.644137 0.725581 O\n0.298885 0.357928 0.774440 O\n0.311067 0.844354 0.275529 O\n0.282750 0.860942 0.768307 O\n0.297011 0.355309 0.484045 O\n0.333962 0.348796 0.996916 O\n0.283093 0.858674 0.481331 O\n0.297038 0.844447 0.978236 O\n0.733504 0.140352 0.015554 O\n0.712275 0.147337 0.518487 O\n0.687586 0.630699 0.029311 O\n0.715175 0.642806 0.520506 O\n0.798474 0.395367 0.519089 O\n0.791235 0.886326 0.017758 O\n0.787617 0.894093 0.517421 O\n0.212142 0.107584 0.475936 O\n0.236455 0.097252 0.981140 O\n0.226268 0.609132 0.485960 O\n0.157356 0.584640 0.990923 O\n0.570625 0.009568 0.378400 O\n0.587656 0.001651 0.871900 O\n0.562573 0.495626 0.376361 O\n0.579576 0.517294 0.870097 O\n0.423844 0.485377 0.626342 O\n0.431245 0.999404 0.131417 O\n0.424887 0.995274 0.624445 O\n0.055168 0.240794 0.129823 O\n0.082953 0.237144 0.630791 O\n0.084508 0.743763 0.125468 O\n0.078210 0.745547 0.624596 O\n0.964368 0.279827 0.357886 O\n0.927887 0.281822 0.883262 O\n0.932080 0.744534 0.375174 O\n0.929562 0.748348 0.873463 O\n",
"nsites": 76,
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"elements": [
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"Mn",
"O"
],
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"density": 4.066888583673077,
"density_atomic": 0.08368488291752448,
"volume": 908.1688036165588,
"volume_molar": 7.196211012131203,
"formula_full": "Ca16 Mn16 O44",
"formula_reduced": "Ca4Mn4O11",
"formula_anonymous": "A4B4C11",
"energy": -588.0091279200001,
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"updated_at": "2021-11-28T01:36:20.779000Z",
"spacegroup": 1
},
{
"id": "mp-1202592",
"created_at": "2022-09-04T14:39:28.370423Z",
"structure_string": "Fe8 P8 N4 O44\n1.0\n9.589209 0.000000 0.000000\n0.000000 9.789450 0.000000\n0.000000 7.421091 9.668177\nFe P N O\n8 8 4 44\ndirect\n0.266882 0.713993 0.099506 Fe\n0.233118 0.713993 0.599506 Fe\n0.733118 0.286007 0.900494 Fe\n0.766882 0.286007 0.400494 Fe\n0.545495 0.981140 0.395183 Fe\n0.954505 0.981140 0.895183 Fe\n0.454505 0.018860 0.604817 Fe\n0.045495 0.018860 0.104817 Fe\n0.463958 0.351379 0.294492 P\n0.036042 0.351379 0.794492 P\n0.536042 0.648621 0.705508 P\n0.963958 0.648621 0.205508 P\n0.319007 0.842704 0.289820 P\n0.180993 0.842704 0.789820 P\n0.680993 0.157296 0.710180 P\n0.819007 0.157296 0.210180 P\n0.306992 0.374041 0.013182 N\n0.193008 0.374041 0.513182 N\n0.693008 0.625959 0.986818 N\n0.806992 0.625959 0.486818 N\n0.461910 0.917716 0.287693 O\n0.038090 0.917716 0.787693 O\n0.538090 0.082284 0.712307 O\n0.961910 0.082284 0.212307 O\n0.372488 0.498687 0.182596 O\n0.127512 0.498687 0.682596 O\n0.627512 0.501313 0.817404 O\n0.872488 0.501313 0.317404 O\n0.108912 0.575300 0.206476 O\n0.391088 0.575300 0.706476 O\n0.891088 0.424700 0.793524 O\n0.608912 0.424700 0.293524 O\n0.479622 0.224466 0.258271 O\n0.020378 0.224466 0.758271 O\n0.520378 0.775534 0.741729 O\n0.979622 0.775534 0.241729 O\n0.605220 0.741137 0.559553 O\n0.894780 0.741137 0.059553 O\n0.394780 0.258863 0.440447 O\n0.105220 0.258863 0.940447 O\n0.341573 0.730935 0.241023 O\n0.158427 0.730935 0.741023 O\n0.658427 0.269065 0.758977 O\n0.841573 0.269065 0.258977 O\n0.121221 0.929535 0.009393 O\n0.378779 0.929535 0.509393 O\n0.878779 0.070465 0.990607 O\n0.621221 0.070465 0.490607 O\n0.235950 0.718500 0.939838 O\n0.264050 0.718500 0.439838 O\n0.764050 0.281500 0.060162 O\n0.735950 0.281500 0.560162 O\n0.719873 0.005482 0.307591 O\n0.780127 0.005482 0.807591 O\n0.280127 0.994518 0.692409 O\n0.219873 0.994518 0.192409 O\n0.412651 0.861269 0.996215 O\n0.087349 0.861269 0.496215 O\n0.587349 0.138731 0.003785 O\n0.912651 0.138731 0.503785 O\n0.642861 0.787262 0.173462 O\n0.857139 0.787262 0.673462 O\n0.357139 0.212738 0.826538 O\n0.142861 0.212738 0.326538 O\n",
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"elements": [
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"P",
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"O"
],
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"density": 2.661290175427062,
"density_atomic": 0.07051707738653724,
"volume": 907.5815727470655,
"volume_molar": 8.539974972289075,
"formula_full": "Fe8 P8 N4 O44",
"formula_reduced": "Fe2P2NO11",
"formula_anonymous": "AB2C2D11",
"energy": -430.64054504,
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"updated_at": "2021-11-28T01:34:24.252000Z",
"spacegroup": 14
},
{
"id": "mp-1200887",
"created_at": "2022-09-04T14:46:28.536384Z",
"structure_string": "Li4 Eu8 C4 I12 N8\n1.0\n0.000000 7.637080 7.637080\n7.637080 0.000000 7.637080\n7.637080 7.637080 0.000000\nLi Eu C I N\n4 8 4 12 8\ndirect\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.125000 0.125000 0.125000 Li\n0.775294 0.408235 0.408235 Eu\n0.408235 0.775294 0.408235 Eu\n0.408235 0.408235 0.775294 Eu\n0.408235 0.408235 0.408235 Eu\n0.474706 0.841765 0.841765 Eu\n0.841765 0.474706 0.841765 Eu\n0.841765 0.841765 0.474706 Eu\n0.841765 0.841765 0.841765 Eu\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.800291 0.800291 0.199709 I\n0.199709 0.199709 0.800291 I\n0.800291 0.199709 0.800291 I\n0.199709 0.800291 0.199709 I\n0.199709 0.800291 0.800291 I\n0.800291 0.199709 0.199709 I\n0.449709 0.449709 0.050291 I\n0.050291 0.050291 0.449709 I\n0.449709 0.050291 0.449709 I\n0.050291 0.449709 0.050291 I\n0.050291 0.449709 0.449709 I\n0.449709 0.050291 0.050291 I\n0.265682 0.578106 0.578106 N\n0.578106 0.265682 0.578106 N\n0.578106 0.578106 0.265682 N\n0.578106 0.578106 0.578106 N\n0.984318 0.671894 0.671894 N\n0.671894 0.984318 0.671894 N\n0.671894 0.671894 0.984318 N\n0.671894 0.671894 0.671894 N\n",
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"elements": [
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"Eu",
"C",
"I",
"N"
],
"chemical_system": "C-Eu-I-Li-N",
"density": 5.454747281804005,
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"volume": 890.8652434083818,
"volume_molar": 14.902544149991492,
"formula_full": "Li4 Eu8 C4 I12 N8",
"formula_reduced": "LiEu2CI3N2",
"formula_anonymous": "ABC2D2E3",
"energy": -262.04196602,
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"updated_at": "2021-11-28T01:37:41.376000Z",
"spacegroup": 227
},
{
"id": "mp-761048",
"created_at": "2022-09-04T14:39:45.575686Z",
"structure_string": "Li20 Ti4 Mn12 O32\n1.0\n8.549980 0.000000 0.000000\n0.021527 8.673208 0.000000\n0.019382 0.013020 8.815851\nLi Ti Mn O\n20 4 12 32\ndirect\n0.992984 0.003789 0.008366 Li\n0.636126 0.152858 0.363928 Li\n0.137062 0.143165 0.863030 Li\n0.341166 0.165947 0.664681 Li\n0.846371 0.175205 0.166148 Li\n0.131626 0.362676 0.670672 Li\n0.840658 0.365486 0.375498 Li\n0.362074 0.360680 0.869166 Li\n0.635903 0.371025 0.156510 Li\n0.011097 0.496824 0.491578 Li\n0.507023 0.518857 0.002121 Li\n0.347061 0.642724 0.150472 Li\n0.645352 0.651630 0.836805 Li\n0.159954 0.680960 0.378271 Li\n0.854636 0.661235 0.635789 Li\n0.363607 0.871132 0.329294 Li\n0.638991 0.871103 0.649582 Li\n0.844923 0.860774 0.852630 Li\n0.136272 0.846084 0.141732 Li\n0.484206 0.999391 0.505782 Li\n0.871760 0.131769 0.632481 Ti\n0.128581 0.382959 0.119638 Ti\n0.621235 0.634845 0.381619 Ti\n0.373260 0.870129 0.887081 Ti\n0.373838 0.131298 0.124218 Mn\n0.623974 0.134731 0.880661 Mn\n0.368006 0.384139 0.383041 Mn\n0.863007 0.389130 0.875649 Mn\n0.618727 0.379630 0.632126 Mn\n0.114073 0.636514 0.870068 Mn\n0.124414 0.889035 0.629780 Mn\n0.871575 0.881617 0.377664 Mn\n0.121268 0.130182 0.373304 Mn\n0.873750 0.625786 0.129377 Mn\n0.369825 0.630719 0.626937 Mn\n0.628464 0.882508 0.126232 Mn\n0.609687 0.136193 0.134087 O\n0.370711 0.120633 0.896482 O\n0.113330 0.136393 0.624864 O\n0.878437 0.124083 0.853626 O\n0.639482 0.126071 0.615859 O\n0.365934 0.126858 0.351074 O\n0.879733 0.133079 0.387089 O\n0.129553 0.151645 0.121746 O\n0.120557 0.356302 0.354401 O\n0.881165 0.358543 0.622274 O\n0.614522 0.383338 0.877104 O\n0.121088 0.383087 0.900766 O\n0.352385 0.398271 0.121677 O\n0.615410 0.399797 0.381296 O\n0.883498 0.396534 0.131731 O\n0.362929 0.396937 0.633619 O\n0.106188 0.614424 0.142196 O\n0.848656 0.627070 0.400449 O\n0.869999 0.635396 0.866319 O\n0.385784 0.637441 0.373702 O\n0.141230 0.632907 0.614706 O\n0.602406 0.635177 0.613245 O\n0.373353 0.649625 0.886048 O\n0.639690 0.622995 0.151826 O\n0.879984 0.854148 0.128152 O\n0.376084 0.871620 0.654379 O\n0.611783 0.861555 0.378081 O\n0.370994 0.875610 0.109844 O\n0.605688 0.881131 0.878773 O\n0.142491 0.886844 0.886605 O\n0.873136 0.899825 0.626199 O\n0.128783 0.904253 0.372091 O\n",
"nsites": 68,
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"elements": [
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"O"
],
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"density": 3.8139295038003924,
"density_atomic": 0.10401591906139471,
"volume": 653.7460863068801,
"volume_molar": 5.789633754469325,
"formula_full": "Li20 Ti4 Mn12 O32",
"formula_reduced": "Li5TiMn3O8",
"formula_anonymous": "AB3C5D8",
"energy": -496.0446586,
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"updated_at": "2021-11-28T01:34:30.719000Z",
"spacegroup": 1
},
{
"id": "mp-761082",
"created_at": "2022-09-04T14:47:11.248519Z",
"structure_string": "Li20 Mn4 Cr12 O32\n1.0\n8.682046 0.000000 0.000000\n0.000000 8.682046 0.000000\n0.000000 0.000000 8.395280\nLi Mn Cr O\n20 4 12 32\ndirect\n0.197840 0.048825 0.056815 Li\n0.147192 0.852808 0.250000 Li\n0.133018 0.610377 0.483039 Li\n0.110377 0.366982 0.733039 Li\n0.951175 0.802160 0.443185 Li\n0.048825 0.197840 0.943185 Li\n0.889623 0.633018 0.233039 Li\n0.866982 0.389623 0.983039 Li\n0.852808 0.147192 0.750000 Li\n0.802160 0.951175 0.556815 Li\n0.697840 0.451175 0.193185 Li\n0.610377 0.133018 0.516961 Li\n0.633018 0.889623 0.766961 Li\n0.647192 0.647192 0.000000 Li\n0.451175 0.697840 0.806815 Li\n0.548825 0.302160 0.306815 Li\n0.352808 0.352808 0.500000 Li\n0.366982 0.110377 0.266961 Li\n0.389623 0.866982 0.016961 Li\n0.302160 0.548825 0.693185 Li\n0.119149 0.119149 0.500000 Mn\n0.880851 0.880851 0.000000 Mn\n0.619149 0.380851 0.750000 Mn\n0.380851 0.619149 0.250000 Mn\n0.129070 0.870930 0.750000 Cr\n0.120966 0.373651 0.247286 Cr\n0.879034 0.626349 0.747286 Cr\n0.870930 0.129070 0.250000 Cr\n0.620966 0.126349 0.002714 Cr\n0.629070 0.629070 0.500000 Cr\n0.370930 0.370930 0.000000 Cr\n0.379034 0.873651 0.502714 Cr\n0.126349 0.620966 0.997286 Cr\n0.873651 0.379034 0.497286 Cr\n0.626349 0.879034 0.252714 Cr\n0.373651 0.120966 0.752714 Cr\n0.122168 0.613719 0.240287 O\n0.137268 0.106588 0.759675 O\n0.133391 0.387037 0.004727 O\n0.145689 0.866529 0.506015 O\n0.112963 0.633391 0.754727 O\n0.106588 0.137268 0.240325 O\n0.113719 0.377832 0.490287 O\n0.133471 0.854311 0.993985 O\n0.866529 0.145689 0.493985 O\n0.886281 0.622168 0.990287 O\n0.893412 0.862732 0.740325 O\n0.887037 0.366609 0.254727 O\n0.854311 0.133471 0.006015 O\n0.866609 0.612963 0.504727 O\n0.862732 0.893412 0.259675 O\n0.877832 0.386281 0.740287 O\n0.622168 0.886281 0.009713 O\n0.637268 0.393412 0.490325 O\n0.645689 0.633471 0.743985 O\n0.633391 0.112963 0.245273 O\n0.606588 0.362732 0.009675 O\n0.612963 0.866609 0.495273 O\n0.613719 0.122168 0.759713 O\n0.633471 0.645689 0.256015 O\n0.366529 0.354311 0.756015 O\n0.386281 0.877832 0.259713 O\n0.387037 0.133391 0.995273 O\n0.393412 0.637268 0.509675 O\n0.366609 0.887037 0.745273 O\n0.354311 0.366529 0.243985 O\n0.362732 0.606588 0.990325 O\n0.377832 0.113719 0.509713 O\n",
"nsites": 68,
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"elements": [
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],
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"density": 3.9216376402098643,
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"volume": 632.8187672720127,
"volume_molar": 5.604299547179031,
"formula_full": "Li20 Mn4 Cr12 O32",
"formula_reduced": "Li5MnCr3O8",
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"energy": -501.11696047,
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"updated_at": "2021-11-28T01:37:56.963000Z",
"spacegroup": 96
},
{
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"volume": 752.6856519585041,
"volume_molar": 6.665851388421295,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -548.5730680500001,
"energy_per_atom": -8.067251000735295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.82506805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.002674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.851000Z",
"spacegroup": 8
},
{
"id": "mp-568863",
"created_at": "2022-09-04T14:45:17.624453Z",
"structure_string": "Li4 Eu8 C4 Br12 N8\n1.0\n0.000000 7.309135 7.309135\n7.309135 0.000000 7.309135\n7.309135 7.309135 0.000000\nLi Eu C Br N\n4 8 4 12 8\ndirect\n0.125000 0.625000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.461006 0.846331 0.846331 Eu\n0.403669 0.403669 0.788994 Eu\n0.788994 0.403669 0.403669 Eu\n0.846331 0.846331 0.846331 Eu\n0.403669 0.403669 0.403669 Eu\n0.846331 0.461006 0.846331 Eu\n0.846331 0.846331 0.461006 Eu\n0.403669 0.788994 0.403669 Eu\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.447473 0.052527 0.447473 Br\n0.052527 0.052527 0.447473 Br\n0.802527 0.197473 0.802527 Br\n0.197473 0.802527 0.802527 Br\n0.052527 0.447473 0.052527 Br\n0.197473 0.197473 0.802527 Br\n0.802527 0.802527 0.197473 Br\n0.447473 0.052527 0.052527 Br\n0.802527 0.197473 0.197473 Br\n0.052527 0.447473 0.447473 Br\n0.197473 0.802527 0.197473 Br\n0.447473 0.447473 0.052527 Br\n0.576210 0.576210 0.271370 N\n0.673790 0.673790 0.978630 N\n0.576210 0.576210 0.576210 N\n0.576210 0.271370 0.576210 N\n0.673790 0.978630 0.673790 N\n0.673790 0.673790 0.673790 N\n0.978630 0.673790 0.673790 N\n0.271370 0.576210 0.576210 N\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Eu",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Eu-Li-N",
"density": 5.023175314793642,
"density_atomic": 0.0460972008817205,
"volume": 780.9584814568542,
"volume_molar": 13.064005286247294,
"formula_full": "Li4 Eu8 C4 Br12 N8",
"formula_reduced": "LiEu2CBr3N2",
"formula_anonymous": "ABC2D2E3",
"energy": -273.3399382,
"energy_per_atom": -7.5927760611111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.0439382,
"band_gap": 1.0850999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0024746,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.078000Z",
"spacegroup": 227
}
]
}