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{
"id": "mp-18619",
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"structure_string": "Na8 Ge8 Se20\n1.0\n6.760127 -6.907357 0.000000\n6.760127 6.907357 0.000000\n0.000000 0.000000 11.265983\nNa Ge Se\n8 8 20\ndirect\n0.924534 0.424059 0.750000 Na\n0.075466 0.575941 0.250000 Na\n0.575941 0.075466 0.750000 Na\n0.424059 0.924534 0.250000 Na\n0.145020 0.145020 0.500000 Na\n0.854980 0.854980 0.000000 Na\n0.854980 0.854980 0.500000 Na\n0.145020 0.145020 0.000000 Na\n0.593621 0.686457 0.750000 Ge\n0.406379 0.313543 0.250000 Ge\n0.313543 0.406379 0.750000 Ge\n0.686457 0.593621 0.250000 Ge\n0.255243 0.744757 0.919933 Ge\n0.744757 0.255243 0.419933 Ge\n0.255243 0.744757 0.580067 Ge\n0.744757 0.255243 0.080067 Ge\n0.732329 0.830251 0.250000 Se\n0.267671 0.169749 0.750000 Se\n0.169749 0.267671 0.250000 Se\n0.830251 0.732329 0.750000 Se\n0.156872 0.843128 0.087386 Se\n0.843128 0.156872 0.587386 Se\n0.156872 0.843128 0.412614 Se\n0.843128 0.156872 0.912614 Se\n0.150197 0.849803 0.750000 Se\n0.849803 0.150197 0.250000 Se\n0.499564 0.202073 0.076031 Se\n0.500436 0.797927 0.576031 Se\n0.797927 0.500436 0.423969 Se\n0.202073 0.499564 0.923969 Se\n0.500436 0.797927 0.923969 Se\n0.499564 0.202073 0.423969 Se\n0.202073 0.499564 0.576031 Se\n0.797927 0.500436 0.076031 Se\n0.558130 0.441870 0.750000 Se\n0.441870 0.558130 0.250000 Se\n",
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{
"id": "mp-1188237",
"created_at": "2022-09-04T14:39:30.067379Z",
"structure_string": "Tm12 Ir4\n1.0\n0.000000 0.000000 6.273890\n7.209125 0.000000 0.000000\n0.000000 9.114613 0.000000\nTm Ir\n12 4\ndirect\n0.328625 0.676859 0.062311 Tm\n0.171375 0.176859 0.437689 Tm\n0.671375 0.323141 0.562311 Tm\n0.828625 0.823141 0.937689 Tm\n0.671375 0.323141 0.937689 Tm\n0.828625 0.823141 0.562311 Tm\n0.328625 0.676859 0.437689 Tm\n0.171375 0.176859 0.062311 Tm\n0.866688 0.534735 0.250000 Tm\n0.633312 0.034735 0.250000 Tm\n0.133312 0.465265 0.750000 Tm\n0.366688 0.965265 0.750000 Tm\n0.046223 0.882012 0.250000 Ir\n0.453777 0.382012 0.250000 Ir\n0.953777 0.117988 0.750000 Ir\n0.546223 0.617988 0.750000 Ir\n",
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"density": 11.262654749813791,
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"volume": 412.24717607701444,
"volume_molar": 15.516315764051784,
"formula_full": "Tm12 Ir4",
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"formula_anonymous": "AB3",
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},
{
"id": "mp-1567479",
"created_at": "2022-09-04T14:39:30.102584Z",
"structure_string": "Li6 V4 O8 F4\n1.0\n-0.002117 5.061320 -0.834372\n-0.008256 -1.174772 7.990225\n6.111152 -0.003189 -0.006949\nLi V O F\n6 4 8 4\ndirect\n0.930257 0.617835 0.249952 Li\n0.073738 0.381372 0.749544 Li\n0.387633 0.620805 0.000884 Li\n0.615646 0.378808 0.999338 Li\n0.387746 0.620574 0.499639 Li\n0.615442 0.378880 0.500238 Li\n0.499241 0.001582 0.250025 V\n0.497350 0.998721 0.750066 V\n0.998182 0.000042 0.500055 V\n0.998357 0.000280 0.999950 V\n0.873216 0.123495 0.250734 O\n0.123713 0.876777 0.749431 O\n0.122247 0.863736 0.248807 O\n0.874408 0.136564 0.750849 O\n0.404375 0.135512 0.003792 O\n0.592442 0.865255 0.996501 O\n0.404352 0.135583 0.497556 O\n0.592256 0.864925 0.502973 O\n0.002077 0.499205 0.999662 F\n0.001822 0.498893 0.499425 F\n0.540910 0.517611 0.250020 F\n0.464588 0.483544 0.750557 F\n",
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"elements": [
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"chemical_system": "F-Li-O-V",
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"density_atomic": 0.09122910695578157,
"volume": 241.15110554204287,
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"formula_full": "Li6 V4 O8 F4",
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"updated_at": "2021-11-28T01:34:41.802000Z",
"spacegroup": 11
},
{
"id": "mp-1099110",
"created_at": "2022-09-04T14:39:30.105502Z",
"structure_string": "Na1 Ca1 Mg6\n1.0\n3.317672 -5.788705 0.000000\n3.317672 5.788705 0.000000\n0.000000 0.000000 5.434896\nNa Ca Mg\n1 1 6\ndirect\n0.335073 0.664927 0.500000 Na\n0.165387 0.834613 0.000000 Ca\n0.168649 0.333558 0.000000 Mg\n0.666442 0.831351 0.000000 Mg\n0.665582 0.334418 0.000000 Mg\n0.333581 0.167784 0.500000 Mg\n0.832216 0.666419 0.500000 Mg\n0.833071 0.166929 0.500000 Mg\n",
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"volume": 208.7546216129463,
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"formula_full": "Na1 Ca1 Mg6",
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"updated_at": "2021-11-28T01:34:23.797000Z",
"spacegroup": 38
},
{
"id": "mp-1188988",
"created_at": "2022-09-04T14:39:29.497246Z",
"structure_string": "Mg4 Ti2 B4 Ir10\n1.0\n9.536886 0.000000 0.000000\n0.000000 9.536886 0.000000\n0.000000 0.000000 2.957243\nMg Ti B Ir\n4 2 4 10\ndirect\n0.823777 0.323777 0.000000 Mg\n0.176223 0.676223 0.000000 Mg\n0.323777 0.176223 0.000000 Mg\n0.676223 0.823777 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.623758 0.123758 0.000000 B\n0.376242 0.876242 0.000000 B\n0.123758 0.376242 0.000000 B\n0.876242 0.623758 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.715667 0.571991 0.500000 Ir\n0.284333 0.428009 0.500000 Ir\n0.215667 0.928009 0.500000 Ir\n0.784333 0.071991 0.500000 Ir\n0.428009 0.715667 0.500000 Ir\n0.571991 0.284333 0.500000 Ir\n0.071991 0.215667 0.500000 Ir\n0.928009 0.784333 0.500000 Ir\n",
"nsites": 20,
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"elements": [
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"B",
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],
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"density": 13.325220244402717,
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"volume": 268.96774074745946,
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"formula_full": "Mg4 Ti2 B4 Ir10",
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{
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"created_at": "2022-09-04T14:39:29.536661Z",
"structure_string": "Ba1 Cd2 P2\n1.0\n2.231001 -3.864207 0.000000\n2.231001 3.864207 0.000000\n0.000000 0.000000 7.633084\nBa Cd P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.369122 Cd\n0.333333 0.666667 0.630878 Cd\n0.666667 0.333333 0.733469 P\n0.333333 0.666667 0.266531 P\n",
"nsites": 5,
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"Cd",
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"density": 5.350860454795707,
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"volume": 131.6103927696525,
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"formula_full": "Ba1 Cd2 P2",
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"energy": -17.49590772,
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{
"id": "mp-554081",
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"structure_string": "Ca8 P4 Cl4 O16\n1.0\n6.252665 0.000000 0.000000\n0.000000 7.051990 0.000000\n0.000000 0.000000 10.911562\nCa P Cl O\n8 4 4 16\ndirect\n0.366632 0.750000 0.500000 Ca\n0.129594 0.028230 0.750000 Ca\n0.633368 0.250000 0.500000 Ca\n0.129594 0.471770 0.250000 Ca\n0.633368 0.250000 0.000000 Ca\n0.870406 0.528230 0.750000 Ca\n0.366632 0.750000 0.000000 Ca\n0.870406 0.971770 0.250000 Ca\n0.862447 0.750000 0.000000 P\n0.137553 0.250000 0.500000 P\n0.137553 0.250000 0.000000 P\n0.862447 0.750000 0.500000 P\n0.519073 0.217124 0.250000 Cl\n0.519073 0.282876 0.750000 Cl\n0.480927 0.717124 0.250000 Cl\n0.480927 0.782876 0.750000 Cl\n0.989997 0.228124 0.114915 O\n0.284164 0.423639 0.476668 O\n0.010003 0.728124 0.385085 O\n0.715836 0.923639 0.476668 O\n0.010003 0.771876 0.614915 O\n0.715836 0.576361 0.523332 O\n0.989997 0.228124 0.385085 O\n0.989997 0.271876 0.885085 O\n0.715836 0.923639 0.023332 O\n0.989997 0.271876 0.614915 O\n0.715836 0.576361 0.976668 O\n0.284164 0.423639 0.023332 O\n0.010003 0.728124 0.114915 O\n0.010003 0.771876 0.885085 O\n0.284164 0.076361 0.523332 O\n0.284164 0.076361 0.976668 O\n",
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"formula_full": "Ca8 P4 Cl4 O16",
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{
"id": "mp-1077723",
"created_at": "2022-09-04T14:39:29.549581Z",
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{
"id": "mp-1197779",
"created_at": "2022-09-04T14:39:30.064297Z",
"structure_string": "Cu3 P8 N2 O24\n1.0\n7.339321 0.000000 0.000000\n1.594252 7.932993 0.000000\n3.496981 2.904776 8.758207\nCu P N O\n3 8 2 24\ndirect\n0.000000 0.500000 0.000000 Cu\n0.628006 0.051207 0.596709 Cu\n0.371994 0.948793 0.403291 Cu\n0.625143 0.381660 0.293028 P\n0.374857 0.618340 0.706972 P\n0.269408 0.342816 0.235369 P\n0.730592 0.657184 0.764631 P\n0.053271 0.204460 0.561180 P\n0.946729 0.795540 0.438820 P\n0.260779 0.267211 0.757880 P\n0.739221 0.732789 0.242120 P\n0.721165 0.147794 0.951713 N\n0.278835 0.852206 0.048287 N\n0.451382 0.441803 0.217130 O\n0.548618 0.558197 0.782870 O\n0.113921 0.354306 0.394141 O\n0.886079 0.645694 0.605859 O\n0.127581 0.288971 0.654506 O\n0.872419 0.711029 0.345494 O\n0.373745 0.447065 0.662696 O\n0.626255 0.552935 0.337304 O\n0.817788 0.342505 0.183497 O\n0.182212 0.657495 0.816503 O\n0.543719 0.233605 0.439872 O\n0.456281 0.766395 0.560128 O\n0.196567 0.456353 0.105459 O\n0.803433 0.543647 0.894541 O\n0.327623 0.149781 0.242987 O\n0.672377 0.850219 0.757013 O\n0.169460 0.027364 0.555034 O\n0.830540 0.972636 0.444966 O\n0.837522 0.206219 0.620642 O\n0.162478 0.793781 0.379358 O\n0.139530 0.268045 0.915686 O\n0.860470 0.731955 0.084314 O\n0.410980 0.108306 0.753757 O\n0.589020 0.891694 0.246243 O\n",
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{
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"created_at": "2022-09-04T14:39:30.101960Z",
"structure_string": "Ba2 Ir1 O4\n1.0\n-2.031498 2.031498 6.745486\n2.031498 -2.031498 6.745486\n2.031498 2.031498 -6.745486\nBa Ir O\n2 1 4\ndirect\n0.354761 0.354761 0.000000 Ba\n0.645239 0.645239 0.000000 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.000000 0.500000 O\n0.154727 0.154727 0.000000 O\n0.845273 0.845273 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-573523",
"created_at": "2022-09-04T14:39:30.117793Z",
"structure_string": "Sr8 Fe3 N8\n1.0\n2.678997 9.422972 0.000000\n-2.678997 9.422972 0.000000\n0.000000 2.055045 7.203667\nSr Fe N\n8 3 8\ndirect\n0.030764 0.030764 0.736103 Sr\n0.800304 0.800304 0.807013 Sr\n0.405037 0.405037 0.963816 Sr\n0.667204 0.667204 0.532046 Sr\n0.332796 0.332796 0.467954 Sr\n0.594963 0.594963 0.036184 Sr\n0.969236 0.969236 0.263897 Sr\n0.199696 0.199696 0.192987 Sr\n0.811635 0.811635 0.206775 Fe\n0.500000 0.500000 0.500000 Fe\n0.188365 0.188365 0.793225 Fe\n0.276472 0.276472 0.828826 N\n0.473474 0.473474 0.280558 N\n0.526526 0.526526 0.719442 N\n0.108686 0.108686 0.983270 N\n0.891314 0.891314 0.016730 N\n0.723528 0.723528 0.171174 N\n0.821477 0.821477 0.430600 N\n0.178523 0.178523 0.569400 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-N-Sr",
"density": 4.476869852237433,
"density_atomic": 0.052240803571605904,
"volume": 363.70037788482534,
"volume_molar": 11.52765721098742,
"formula_full": "Sr8 Fe3 N8",
"formula_reduced": "Sr8Fe3N8",
"formula_anonymous": "A3B8C8",
"energy": -120.28486725,
"energy_per_atom": -6.330782486842105,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -117.39686725,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:31.755000Z",
"spacegroup": 12
},
{
"id": "mp-758645",
"created_at": "2022-09-04T14:39:26.546488Z",
"structure_string": "Li9 Co13 O28\n1.0\n7.441192 0.000000 0.000000\n-2.118062 7.812526 0.000000\n-2.122350 -2.350497 7.928119\nLi Co O\n9 13 28\ndirect\n0.925218 0.273399 0.208092 Li\n0.584661 0.202466 0.293403 Li\n0.207351 0.135626 0.351500 Li\n0.288076 0.354459 0.131615 Li\n0.701352 0.649864 0.864033 Li\n0.000142 0.499309 0.996314 Li\n0.769622 0.871047 0.642760 Li\n0.086764 0.719846 0.792865 Li\n0.161445 0.933009 0.570943 Li\n0.716986 0.139730 0.860083 Co\n0.355106 0.073885 0.932921 Co\n0.070933 0.213606 0.790285 Co\n0.782660 0.350182 0.639100 Co\n0.432153 0.291978 0.719927 Co\n0.143605 0.429099 0.572415 Co\n0.499595 0.500515 0.499909 Co\n0.855601 0.568771 0.426086 Co\n0.569721 0.711377 0.281273 Co\n0.217595 0.649514 0.362044 Co\n0.927201 0.790420 0.211069 Co\n0.641521 0.923975 0.065177 Co\n0.280654 0.859641 0.141051 Co\n0.904122 0.002644 0.202399 O\n0.798735 0.124985 0.666665 O\n0.442456 0.067995 0.743419 O\n0.989023 0.247559 0.975217 O\n0.300958 0.090283 0.135696 O\n0.631367 0.154311 0.057010 O\n0.705520 0.372230 0.834855 O\n0.344457 0.301103 0.911898 O\n0.505366 0.271643 0.520308 O\n0.867166 0.344126 0.440739 O\n0.162178 0.202762 0.595922 O\n0.053235 0.437671 0.763759 O\n0.418926 0.511727 0.694837 O\n0.777239 0.586992 0.623516 O\n0.223870 0.413177 0.372827 O\n0.581120 0.484102 0.303816 O\n0.945653 0.560617 0.238050 O\n0.842703 0.793322 0.407287 O\n0.122538 0.657553 0.553197 O\n0.494461 0.727790 0.474578 O\n0.655595 0.699478 0.088602 O\n0.296045 0.631227 0.166316 O\n0.362417 0.845269 0.948174 O\n0.706616 0.917945 0.870044 O\n0.017226 0.753044 0.025821 O\n0.552754 0.932867 0.256988 O\n0.198662 0.878437 0.340202 O\n0.098699 0.991863 0.791955 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.599326682012672,
"density_atomic": 0.10848404194134524,
"volume": 460.8972813442351,
"volume_molar": 5.551176608312612,
"formula_full": "Li9 Co13 O28",
"formula_reduced": "Li9Co13O28",
"formula_anonymous": "A9B13C28",
"energy": -324.04876864000005,
"energy_per_atom": -6.480975372800001,
"energy_above_hull": null,
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"energy_uncorrected": -283.51876864,
"band_gap": 0.0484,
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"is_magnetic": true,
"total_magnetization": 8.0002038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.130000Z",
"spacegroup": 1
}
]
}