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{
"count": 146323,
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"results": [
{
"id": "mp-759452",
"created_at": "2022-09-04T14:47:10.646360Z",
"structure_string": "Li3 Ni8 O4 F12\n1.0\n2.930037 5.266127 0.000000\n-2.930037 5.266127 0.000000\n0.000000 3.809494 9.490483\nLi Ni O F\n3 8 4 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.192530 0.192530 0.924917 Li\n0.807470 0.807470 0.075083 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.753413 0.260099 0.746118 Ni\n0.260099 0.753413 0.746118 Ni\n0.744296 0.744296 0.762822 Ni\n0.255704 0.255704 0.237178 Ni\n0.246587 0.739901 0.253882 Ni\n0.739901 0.246587 0.253882 Ni\n0.122417 0.122417 0.612584 O\n0.641599 0.641599 0.630035 O\n0.358401 0.358401 0.369965 O\n0.877583 0.877583 0.387416 O\n0.643104 0.110793 0.633064 F\n0.110793 0.643104 0.633064 F\n0.386426 0.386426 0.859212 F\n0.877334 0.877334 0.868478 F\n0.867654 0.374356 0.865862 F\n0.374356 0.867654 0.865862 F\n0.132346 0.625644 0.134138 F\n0.625644 0.132346 0.134138 F\n0.122666 0.122666 0.131522 F\n0.613574 0.613574 0.140788 F\n0.356896 0.889207 0.366936 F\n0.889207 0.356896 0.366936 F\n",
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"O",
"F"
],
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"density": 4.435746149031184,
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"volume": 292.8752985669072,
"volume_molar": 6.532356567025708,
"formula_full": "Li3 Ni8 O4 F12",
"formula_reduced": "Li3Ni8(OF3)4",
"formula_anonymous": "A3B4C8D12",
"energy": -151.56561845,
"energy_per_atom": -5.613541424074073,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.384000Z",
"spacegroup": 12
},
{
"id": "mp-763504",
"created_at": "2022-09-04T14:48:10.947086Z",
"structure_string": "Li3 Mn8 O4 F12\n1.0\n0.003306 -3.253543 5.276680\n2.054312 -2.806733 -5.368923\n8.543518 5.873602 -0.016149\nLi Mn O F\n3 8 4 12\ndirect\n0.999853 0.999877 0.999955 Li\n0.612777 0.804248 0.421340 Li\n0.387102 0.195539 0.578736 Li\n0.986697 0.248823 0.724211 Mn\n0.499953 0.500027 0.999808 Mn\n0.999871 0.500045 0.999724 Mn\n0.014799 0.753439 0.276733 Mn\n0.503442 0.258434 0.247969 Mn\n0.002700 0.258480 0.247890 Mn\n0.496024 0.741207 0.751736 Mn\n0.997051 0.741305 0.751849 Mn\n0.235152 0.359206 0.112566 O\n0.764585 0.640601 0.887301 O\n0.773095 0.415451 0.131716 O\n0.228510 0.586156 0.869173 O\n0.736848 0.115266 0.357589 F\n0.263037 0.884666 0.642322 F\n0.250340 0.124996 0.376173 F\n0.749491 0.875017 0.623807 F\n0.233218 0.891726 0.134384 F\n0.790762 0.890227 0.133561 F\n0.766122 0.107931 0.865557 F\n0.208971 0.108521 0.866370 F\n0.731197 0.610278 0.370587 F\n0.250521 0.611139 0.370369 F\n0.268748 0.388719 0.629183 F\n0.749135 0.388674 0.629392 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.680321892744276,
"density_atomic": 0.07954375022036533,
"volume": 339.4358441134609,
"volume_molar": 7.570853452743256,
"formula_full": "Li3 Mn8 O4 F12",
"formula_reduced": "Li3Mn8(OF3)4",
"formula_anonymous": "A3B4C8D12",
"energy": -193.96005305,
"energy_per_atom": -7.1837056685185186,
"energy_above_hull": null,
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"energy_uncorrected": -172.32405305,
"band_gap": 2.5293,
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"is_magnetic": true,
"total_magnetization": 28.9998674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.564000Z",
"spacegroup": 12
},
{
"id": "mp-767820",
"created_at": "2022-09-04T14:48:13.483312Z",
"structure_string": "Li4 V8 O13 F3\n1.0\n6.000802 0.000000 0.000000\n-2.845101 5.283679 0.000000\n-2.918370 -1.707094 9.960589\nLi V O F\n4 8 13 3\ndirect\n0.122974 0.328561 0.942109 Li\n0.883890 0.161800 0.557388 Li\n0.109839 0.833064 0.445850 Li\n0.889776 0.669011 0.057321 Li\n0.481698 0.241229 0.761090 V\n0.505455 0.494688 0.501068 V\n0.001094 0.752092 0.755501 V\n0.488717 0.007817 0.995872 V\n0.498241 0.249318 0.249411 V\n0.498978 0.748245 0.750356 V\n0.997493 0.248963 0.249511 V\n0.498090 0.749774 0.249216 V\n0.249400 0.116905 0.866151 O\n0.707249 0.123688 0.862626 O\n0.730482 0.606001 0.854825 O\n0.261275 0.162391 0.370481 O\n0.269712 0.666948 0.871698 O\n0.705153 0.609359 0.371182 O\n0.262203 0.887275 0.649531 O\n0.738049 0.109485 0.352951 O\n0.299774 0.374842 0.634836 O\n0.736413 0.337950 0.129378 O\n0.731284 0.827531 0.629631 O\n0.258614 0.389593 0.147693 O\n0.292759 0.890859 0.128231 O\n0.748839 0.372620 0.629296 F\n0.249184 0.619710 0.375544 F\n0.748340 0.879748 0.125635 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.682071287820607,
"density_atomic": 0.08865991055111302,
"volume": 315.81353766263743,
"volume_molar": 6.7924056347070145,
"formula_full": "Li4 V8 O13 F3",
"formula_reduced": "Li4V8O13F3",
"formula_anonymous": "A3B4C8D13",
"energy": -223.0528009,
"energy_per_atom": -7.9661714607142855,
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"energy_uncorrected": -199.1358009,
"band_gap": 0.6770999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.589000Z",
"spacegroup": 1
},
{
"id": "mp-766808",
"created_at": "2022-09-04T14:47:17.620806Z",
"structure_string": "Li4 Mn8 O13 F3\n1.0\n5.992011 0.000000 0.000000\n2.993944 5.293456 0.000000\n2.478760 1.863576 9.859422\nLi Mn O F\n4 8 13 3\ndirect\n0.783222 0.836358 0.060954 Li\n0.729806 0.657745 0.443222 Li\n0.264826 0.341203 0.557478 Li\n0.231187 0.159071 0.944233 Li\n0.243427 0.260003 0.246955 Mn\n0.999913 0.994020 0.500563 Mn\n0.243862 0.745624 0.245923 Mn\n0.485117 0.511091 0.002752 Mn\n0.247797 0.751505 0.750394 Mn\n0.748548 0.248880 0.250021 Mn\n0.747944 0.251426 0.751463 Mn\n0.747985 0.750267 0.751232 Mn\n0.119977 0.650297 0.134074 O\n0.586312 0.177943 0.134347 O\n0.141578 0.098191 0.148867 O\n0.087119 0.104566 0.634527 O\n0.579415 0.619534 0.135641 O\n0.086482 0.673166 0.634929 O\n0.356224 0.401077 0.353337 O\n0.654119 0.595797 0.646208 O\n0.912055 0.317970 0.367883 O\n0.919177 0.878546 0.366669 O\n0.407037 0.398619 0.865823 O\n0.842147 0.906310 0.854713 O\n0.409530 0.830087 0.864681 O\n0.392240 0.844605 0.372598 F\n0.602924 0.136609 0.613389 F\n0.893381 0.366515 0.886838 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.888199451879108,
"density_atomic": 0.08953537694151538,
"volume": 312.7255500168345,
"volume_molar": 6.725990290892135,
"formula_full": "Li4 Mn8 O13 F3",
"formula_reduced": "Li4Mn8O13F3",
"formula_anonymous": "A3B4C8D13",
"energy": -213.51729802,
"energy_per_atom": -7.625617786428571,
"energy_above_hull": null,
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"energy_uncorrected": -189.85629802,
"band_gap": 0.4683999999999999,
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"total_magnetization": 31.0009506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.478000Z",
"spacegroup": 1
},
{
"id": "mp-753840",
"created_at": "2022-09-04T14:43:36.016187Z",
"structure_string": "Li4 Mn8 O13 F3\n1.0\n4.179343 -4.233277 0.124254\n-4.302473 0.000949 -4.307641\n8.431609 4.434293 -4.134993\nLi Mn O F\n4 8 13 3\ndirect\n0.778458 0.669330 0.061266 Li\n0.734158 0.838859 0.442714 Li\n0.258635 0.158822 0.556823 Li\n0.236362 0.341755 0.943119 Li\n0.240560 0.750433 0.244498 Mn\n0.003810 0.503500 0.499882 Mn\n0.241272 0.233508 0.245075 Mn\n0.480868 0.991731 0.002691 Mn\n0.248470 0.752048 0.750150 Mn\n0.745724 0.247527 0.251247 Mn\n0.745954 0.747894 0.750962 Mn\n0.749286 0.249410 0.751879 Mn\n0.111769 0.877563 0.137731 O\n0.580210 0.887127 0.132058 O\n0.127909 0.388622 0.153030 O\n0.085746 0.825082 0.634448 O\n0.580763 0.323008 0.132086 O\n0.087279 0.398904 0.634578 O\n0.375616 0.112748 0.351010 O\n0.654259 0.901935 0.648775 O\n0.917953 0.610016 0.369100 O\n0.918986 0.178038 0.370213 O\n0.406372 0.672798 0.865513 O\n0.842244 0.596653 0.852410 O\n0.410357 0.102317 0.865495 O\n0.401791 0.634956 0.375007 F\n0.594105 0.355374 0.615625 F\n0.904433 0.140129 0.882321 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.9670446014520837,
"density_atomic": 0.09135098086677566,
"volume": 306.5101188222008,
"volume_molar": 6.5923109996843525,
"formula_full": "Li4 Mn8 O13 F3",
"formula_reduced": "Li4Mn8O13F3",
"formula_anonymous": "A3B4C8D13",
"energy": -213.0531958,
"energy_per_atom": -7.609042707142857,
"energy_above_hull": null,
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"energy_uncorrected": -189.3921958,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.215000Z",
"spacegroup": 8
},
{
"id": "mp-1227334",
"created_at": "2022-09-04T14:47:58.193644Z",
"structure_string": "Ca16 Si8 O30 F6\n1.0\n10.566041 0.000000 0.000000\n0.000000 7.637118 0.000000\n0.000000 3.677254 10.459343\nCa Si O F\n16 8 30 6\ndirect\n0.344067 0.968486 0.800268 Ca\n0.845853 0.030044 0.697774 Ca\n0.154147 0.030044 0.197774 Ca\n0.655933 0.968486 0.300268 Ca\n0.337783 0.470190 0.817716 Ca\n0.836342 0.531620 0.682219 Ca\n0.163658 0.531620 0.182219 Ca\n0.662217 0.470190 0.317716 Ca\n0.618226 0.167959 0.927486 Ca\n0.119805 0.829547 0.576177 Ca\n0.880195 0.829547 0.076177 Ca\n0.381774 0.167959 0.427486 Ca\n0.616968 0.662833 0.914836 Ca\n0.121572 0.338882 0.583993 Ca\n0.878428 0.338882 0.083993 Ca\n0.383032 0.662833 0.414836 Ca\n0.559074 0.847277 0.622563 Si\n0.057303 0.152047 0.876158 Si\n0.942697 0.152047 0.376158 Si\n0.440926 0.847277 0.122563 Si\n0.556560 0.272089 0.632713 Si\n0.056735 0.727185 0.868186 Si\n0.943265 0.727185 0.368186 Si\n0.443440 0.272089 0.132713 Si\n0.521148 0.062781 0.621415 O\n0.022598 0.936609 0.879974 O\n0.977402 0.936609 0.379974 O\n0.478852 0.062781 0.121415 O\n0.517114 0.858426 0.478103 O\n0.013777 0.143279 0.021146 O\n0.986223 0.143279 0.521146 O\n0.482886 0.858426 0.978103 O\n0.707659 0.803364 0.659561 O\n0.206434 0.198697 0.846009 O\n0.793566 0.198697 0.346009 O\n0.292341 0.803364 0.159561 O\n0.511801 0.408669 0.492084 O\n0.010770 0.590983 0.008596 O\n0.989230 0.590983 0.508596 O\n0.488199 0.408669 0.992084 O\n0.706022 0.284298 0.664289 O\n0.205839 0.710472 0.838357 O\n0.794161 0.710472 0.338357 O\n0.293978 0.284298 0.164289 O\n0.471374 0.269249 0.756894 O\n0.971857 0.732291 0.743156 O\n0.028143 0.732291 0.243156 O\n0.528626 0.269249 0.256894 O\n0.471679 0.721428 0.741469 O\n0.971288 0.277952 0.757256 O\n0.028712 0.277952 0.257256 O\n0.528321 0.721428 0.241469 O\n0.240127 0.072209 0.601115 O\n0.759873 0.072209 0.101115 O\n0.253209 0.574550 0.605075 F\n0.751955 0.430846 0.891876 F\n0.248045 0.430846 0.391876 F\n0.746791 0.574550 0.105075 F\n0.745336 0.925740 0.893537 F\n0.254664 0.925740 0.393537 F\n",
"nsites": 60,
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"elements": [
"Ca",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-O-Si",
"density": 2.872283628879075,
"density_atomic": 0.07108943336664283,
"volume": 844.0072899519507,
"volume_molar": 8.471217837594637,
"formula_full": "Ca16 Si8 O30 F6",
"formula_reduced": "Ca8Si4(O5F)3",
"formula_anonymous": "A3B4C8D15",
"energy": -445.69512447,
"energy_per_atom": -7.4282520745,
"energy_above_hull": null,
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"band_gap": 0.1568,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.918000Z",
"spacegroup": 7
},
{
"id": "mp-758545",
"created_at": "2022-09-04T14:47:30.698788Z",
"structure_string": "K8 Li3 Fe4 O16\n1.0\n5.553228 0.000000 0.000000\n0.139039 8.449612 0.000000\n0.995965 0.695678 10.880660\nK Li Fe O\n8 3 4 16\ndirect\n0.205515 0.983287 0.167620 K\n0.200718 0.257947 0.632188 K\n0.290514 0.492996 0.341638 K\n0.323392 0.769343 0.864993 K\n0.679770 0.260273 0.110148 K\n0.721206 0.501444 0.698879 K\n0.803384 0.737862 0.368397 K\n0.793357 0.013770 0.827354 K\n0.216488 0.024442 0.431664 Li\n0.279183 0.516140 0.061254 Li\n0.789807 0.973271 0.566545 Li\n0.200716 0.279863 0.933568 Fe\n0.293907 0.774421 0.567047 Fe\n0.714227 0.223027 0.431792 Fe\n0.793266 0.713963 0.062863 Fe\n0.165909 0.300828 0.091855 O\n0.068806 0.688346 0.120437 O\n0.120386 0.940304 0.615068 O\n0.192534 0.582902 0.589617 O\n0.440373 0.190051 0.371546 O\n0.314993 0.800816 0.406082 O\n0.308604 0.092467 0.903409 O\n0.376155 0.443636 0.893986 O\n0.585630 0.579606 0.122616 O\n0.705537 0.899296 0.094002 O\n0.689306 0.197260 0.592734 O\n0.566847 0.807016 0.628860 O\n0.808435 0.416543 0.409381 O\n0.886363 0.054218 0.387040 O\n0.933767 0.288660 0.868160 O\n0.831902 0.705348 0.910412 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-K-Li-O",
"density": 2.644181978921532,
"density_atomic": 0.0607189401761685,
"volume": 510.5490957196771,
"volume_molar": 9.918059739724546,
"formula_full": "K8 Li3 Fe4 O16",
"formula_reduced": "K8Li3(FeO4)4",
"formula_anonymous": "A3B4C8D16",
"energy": -175.46076495999998,
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"updated_at": "2021-11-28T01:38:13.485000Z",
"spacegroup": 1
},
{
"id": "mp-758155",
"created_at": "2022-09-04T14:47:19.402894Z",
"structure_string": "K8 Li3 Mn4 O16\n1.0\n5.731212 -0.003979 -0.382985\n-0.015398 8.139831 -0.133693\n1.472431 -0.173828 11.036128\nK Li Mn O\n8 3 4 16\ndirect\n0.245401 0.976374 0.171857 K\n0.241171 0.258678 0.654645 K\n0.248598 0.457911 0.330324 K\n0.738446 0.242523 0.151468 K\n0.257012 0.753060 0.855131 K\n0.746364 0.527114 0.681293 K\n0.770912 0.773443 0.366307 K\n0.751708 0.014169 0.783055 K\n0.304860 0.525223 0.063590 Li\n0.193411 0.027433 0.443314 Li\n0.689763 0.465183 0.937384 Li\n0.199750 0.267840 0.940520 Mn\n0.290951 0.769964 0.557651 Mn\n0.717234 0.229294 0.444227 Mn\n0.792670 0.724529 0.059466 Mn\n0.076236 0.693479 0.095414 O\n0.208427 0.293405 0.095712 O\n0.133652 0.932813 0.613976 O\n0.181923 0.587212 0.598851 O\n0.290041 0.789151 0.405291 O\n0.442933 0.177279 0.400914 O\n0.304102 0.082661 0.888869 O\n0.621144 0.560142 0.109046 O\n0.374258 0.429315 0.886357 O\n0.698422 0.907790 0.119572 O\n0.559988 0.791090 0.604102 O\n0.721601 0.222648 0.596786 O\n0.771978 0.424800 0.400663 O\n0.920123 0.099122 0.371326 O\n0.778473 0.705593 0.903732 O\n0.921762 0.296555 0.895744 O\n",
"nsites": 31,
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"elements": [
"K",
"Li",
"Mn",
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