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{
"id": "mp-1184112",
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"structure_string": "Er2 Mg1 Os1\n1.0\n0.000000 3.505141 3.505141\n3.505141 0.000000 3.505141\n3.505141 3.505141 0.000000\nEr Mg Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Os\n",
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{
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{
"id": "mp-541162",
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"structure_string": "Ba4 Mg6 F20\n1.0\n3.016340 9.371967 0.000000\n-3.016340 9.371967 0.000000\n0.000000 2.969602 7.350525\nBa Mg F\n4 6 20\ndirect\n0.283759 0.283759 0.315201 Ba\n0.716241 0.716241 0.684799 Ba\n0.386288 0.386288 0.719071 Ba\n0.613712 0.613712 0.280929 Ba\n0.074235 0.074235 0.545889 Mg\n0.925765 0.925765 0.454111 Mg\n0.177085 0.177085 0.985700 Mg\n0.822915 0.822915 0.014300 Mg\n0.746034 0.253966 0.000000 Mg\n0.253966 0.746034 0.000000 Mg\n0.857868 0.363691 0.975279 F\n0.636309 0.142132 0.024721 F\n0.142132 0.636309 0.024721 F\n0.363691 0.857868 0.975279 F\n0.910395 0.386486 0.525359 F\n0.613514 0.089605 0.474641 F\n0.089605 0.613514 0.474641 F\n0.386486 0.910395 0.525359 F\n0.022386 0.022386 0.818196 F\n0.977614 0.977614 0.181804 F\n0.134355 0.134355 0.256506 F\n0.865645 0.865645 0.743494 F\n0.236345 0.236345 0.722004 F\n0.763655 0.763655 0.277996 F\n0.517101 0.517101 0.820767 F\n0.482899 0.482899 0.179233 F\n0.781216 0.218784 0.500000 F\n0.218784 0.781216 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 30,
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"elements": [
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"density": 4.29576989537713,
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"volume": 415.5845549203538,
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"formula_full": "Ba4 Mg6 F20",
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"spacegroup": 12
},
{
"id": "mp-6992",
"created_at": "2022-09-04T14:46:58.356535Z",
"structure_string": "Eu1 Ni2 As2\n1.0\n-2.053498 2.053498 5.082804\n2.053498 -2.053498 5.082804\n2.053498 2.053498 -5.082804\nEu Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.633299 0.633299 0.000000 As\n0.366701 0.366701 0.000000 As\n",
"nsites": 5,
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"density": 8.11918117543639,
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"volume": 85.73377024646909,
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"formula_full": "Eu1 Ni2 As2",
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"updated_at": "2021-11-28T01:37:48.224000Z",
"spacegroup": 139
},
{
"id": "mp-557786",
"created_at": "2022-09-04T14:46:58.358060Z",
"structure_string": "Ca2 Nb4 P4 O22\n1.0\n5.488120 7.571040 0.000000\n-5.488120 7.571040 0.000000\n0.000000 0.334904 5.285775\nCa Nb P O\n2 4 4 22\ndirect\n0.605771 0.394229 0.250000 Ca\n0.394229 0.605771 0.750000 Ca\n0.005033 0.245466 0.261541 Nb\n0.245466 0.005033 0.761541 Nb\n0.754534 0.994967 0.238459 Nb\n0.994967 0.754534 0.738459 Nb\n0.185872 0.520205 0.245237 P\n0.814128 0.479795 0.754763 P\n0.479795 0.814128 0.254763 P\n0.520205 0.185872 0.745237 P\n0.625708 0.077066 0.553071 O\n0.088989 0.137583 0.572579 O\n0.077066 0.625708 0.053071 O\n0.831704 0.404714 0.495043 O\n0.833805 0.166195 0.250000 O\n0.404714 0.831704 0.995043 O\n0.595286 0.168296 0.004957 O\n0.373922 0.139801 0.785867 O\n0.911011 0.862417 0.427421 O\n0.137583 0.088989 0.072579 O\n0.922934 0.374292 0.946929 O\n0.515129 0.653335 0.365282 O\n0.346665 0.484871 0.134718 O\n0.860199 0.626078 0.714133 O\n0.166195 0.833805 0.750000 O\n0.862417 0.911011 0.927421 O\n0.168296 0.595286 0.504957 O\n0.626078 0.860199 0.214133 O\n0.653335 0.515129 0.865282 O\n0.374292 0.922934 0.446929 O\n0.484871 0.346665 0.634718 O\n0.139801 0.373922 0.285867 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Ca-Nb-O-P",
"density": 3.506886393690551,
"density_atomic": 0.07285043856359424,
"volume": 439.2561064964055,
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"formula_full": "Ca2 Nb4 P4 O22",
"formula_reduced": "CaNb2P2O11",
"formula_anonymous": "AB2C2D11",
"energy": -272.76304029,
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"spacegroup": 15
},
{
"id": "mp-1186539",
"created_at": "2022-09-04T14:46:58.360529Z",
"structure_string": "Pm2 Ag6\n1.0\n3.266538 -5.657810 0.000000\n3.266538 5.657810 0.000000\n0.000000 0.000000 4.857694\nPm Ag\n2 6\ndirect\n0.666667 0.333333 0.250000 Pm\n0.333333 0.666667 0.750000 Pm\n0.848006 0.151994 0.750000 Ag\n0.303988 0.151994 0.750000 Ag\n0.848006 0.696012 0.750000 Ag\n0.151994 0.848006 0.250000 Ag\n0.696012 0.848006 0.250000 Ag\n0.151994 0.303988 0.250000 Ag\n",
"nsites": 8,
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],
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"density": 8.667411529169394,
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"volume": 179.55447078282108,
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"formula_full": "Pm2 Ag6",
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"updated_at": "2021-11-28T01:37:46.408000Z",
"spacegroup": 194
},
{
"id": "mp-631304",
"created_at": "2022-09-04T14:46:58.360894Z",
"structure_string": "K1 Nb2 Se1\n1.0\n0.000000 3.378746 3.378746\n3.378746 0.000000 3.378746\n3.378746 3.378746 0.000000\nK Nb Se\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Nb\n0.500000 0.500000 0.500000 Se\n",
"nsites": 4,
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],
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"density": 6.540964753976945,
"density_atomic": 0.05185174326013209,
"volume": 77.1430187010806,
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"formula_full": "K1 Nb2 Se1",
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{
"id": "mp-638226",
"created_at": "2022-09-04T14:46:58.361139Z",
"structure_string": "La4 Ga24 Pd2\n1.0\n6.176533 0.000000 0.000000\n0.000000 6.176533 0.000000\n0.000000 0.000000 15.858550\nLa Ga Pd\n4 24 2\ndirect\n0.000000 0.500000 0.753567 La\n0.000000 0.500000 0.246433 La\n0.500000 0.000000 0.753567 La\n0.500000 0.000000 0.246433 La\n0.249657 0.250343 0.911989 Ga\n0.750343 0.749657 0.911989 Ga\n0.320610 0.820610 0.428590 Ga\n0.179390 0.679390 0.571410 Ga\n0.250343 0.750343 0.911989 Ga\n0.820610 0.679390 0.428590 Ga\n0.000000 0.000000 0.658489 Ga\n0.679390 0.179390 0.428590 Ga\n0.320610 0.179390 0.571410 Ga\n0.000000 0.000000 0.815953 Ga\n0.500000 0.500000 0.341511 Ga\n0.820610 0.320610 0.571410 Ga\n0.679390 0.820610 0.571410 Ga\n0.000000 0.000000 0.184047 Ga\n0.749657 0.750343 0.088011 Ga\n0.500000 0.500000 0.658489 Ga\n0.749657 0.249657 0.911989 Ga\n0.250343 0.249657 0.088011 Ga\n0.249657 0.749657 0.088011 Ga\n0.500000 0.500000 0.184047 Ga\n0.179390 0.320610 0.428590 Ga\n0.500000 0.500000 0.815953 Ga\n0.750343 0.250343 0.088011 Ga\n0.000000 0.000000 0.341511 Ga\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n",
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"volume": 604.9967031535564,
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"formula_full": "La4 Ga24 Pd2",
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"spacegroup": 125
},
{
"id": "mp-1096357",
"created_at": "2022-09-04T14:46:58.364773Z",
"structure_string": "Ta1 Mn2 Ga1\n1.0\n-4.773255 6.280598 7.153424\n4.773255 -6.280598 7.153424\n4.773255 6.280598 -7.153424\nTa Mn Ga\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.262454 0.262454 Mn\n0.000000 0.737546 0.737546 Mn\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"volume": 857.8070110225798,
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"formula_full": "Ta1 Mn2 Ga1",
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{
"id": "mp-759751",
"created_at": "2022-09-04T14:46:58.369204Z",
"structure_string": "Li4 Mn12 O4 F32\n1.0\n5.735326 0.000000 0.000000\n0.000000 5.137873 0.000000\n0.000000 3.838197 22.836749\nLi Mn O F\n4 12 4 32\ndirect\n0.015718 0.100175 0.466332 Li\n0.984282 0.100175 0.966332 Li\n0.512893 0.881776 0.035498 Li\n0.487107 0.881776 0.535498 Li\n0.145256 0.770151 0.756778 Mn\n0.041034 0.623240 0.381383 Mn\n0.028334 0.868368 0.119514 Mn\n0.958966 0.623240 0.881383 Mn\n0.971666 0.868368 0.619514 Mn\n0.854744 0.770151 0.256778 Mn\n0.739484 0.377641 0.745817 Mn\n0.532262 0.360132 0.116916 Mn\n0.528469 0.113423 0.383557 Mn\n0.471531 0.113423 0.883557 Mn\n0.467738 0.360132 0.616916 Mn\n0.260516 0.377641 0.245817 Mn\n0.045935 0.532486 0.304677 O\n0.029600 0.651258 0.196222 O\n0.954065 0.532486 0.804677 O\n0.970400 0.651258 0.696222 O\n0.286691 0.926512 0.353226 F\n0.279055 0.145451 0.148903 F\n0.218381 0.297785 0.912043 F\n0.253007 0.634692 0.584691 F\n0.013551 0.084830 0.045958 F\n0.014588 0.746193 0.452060 F\n0.012012 0.093368 0.250638 F\n0.987988 0.093368 0.750638 F\n0.985412 0.746193 0.952060 F\n0.986449 0.084830 0.545958 F\n0.781619 0.297785 0.412043 F\n0.746993 0.634692 0.084691 F\n0.713309 0.926512 0.853226 F\n0.720945 0.145451 0.648903 F\n0.784868 0.850039 0.347220 F\n0.783063 0.068241 0.145635 F\n0.715651 0.683730 0.590136 F\n0.751295 0.340962 0.915452 F\n0.523327 0.351013 0.310998 F\n0.538181 0.473243 0.191014 F\n0.556959 0.894116 0.246316 F\n0.513527 0.886702 0.454573 F\n0.512169 0.240949 0.046153 F\n0.486473 0.886702 0.954573 F\n0.487831 0.240949 0.546153 F\n0.443041 0.894116 0.746316 F\n0.476673 0.351013 0.810998 F\n0.461819 0.473243 0.691014 F\n0.248705 0.340962 0.415452 F\n0.284349 0.683730 0.090136 F\n0.215132 0.850039 0.847220 F\n0.216937 0.068241 0.645635 F\n",
"nsites": 52,
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"volume": 672.9390831391665,
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"formula_full": "Li4 Mn12 O4 F32",
"formula_reduced": "LiMn3OF8",
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{
"id": "mp-1213474",
"created_at": "2022-09-04T14:46:58.371096Z",
"structure_string": "Cu12 Bi2 As6 O42\n1.0\n6.941298 -12.022681 0.000000\n6.941298 12.022681 0.000000\n0.000000 0.000000 5.782656\nCu Bi As O\n12 2 6 42\ndirect\n0.686841 0.098134 0.998344 Cu\n0.313159 0.901866 0.001656 Cu\n0.411294 0.313159 0.998344 Cu\n0.313159 0.901866 0.498344 Cu\n0.588706 0.686841 0.001656 Cu\n0.686841 0.098134 0.501656 Cu\n0.901866 0.588706 0.998344 Cu\n0.588706 0.686841 0.498344 Cu\n0.098134 0.411294 0.001656 Cu\n0.411294 0.313159 0.501656 Cu\n0.098134 0.411294 0.498344 Cu\n0.901866 0.588706 0.501656 Cu\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.851555 0.343631 0.750000 As\n0.148445 0.656369 0.250000 As\n0.492076 0.148445 0.750000 As\n0.507924 0.851555 0.250000 As\n0.656369 0.507924 0.750000 As\n0.343631 0.492076 0.250000 As\n0.955179 0.119212 0.750000 O\n0.044821 0.880788 0.250000 O\n0.164033 0.044821 0.750000 O\n0.835967 0.955179 0.250000 O\n0.880788 0.835967 0.750000 O\n0.119212 0.164033 0.250000 O\n0.557934 0.747780 0.750000 O\n0.442066 0.252220 0.250000 O\n0.189846 0.442066 0.750000 O\n0.810154 0.557934 0.250000 O\n0.252220 0.810154 0.750000 O\n0.747780 0.189846 0.250000 O\n0.631447 0.007124 0.750000 O\n0.368553 0.992876 0.250000 O\n0.375677 0.368553 0.750000 O\n0.624323 0.631447 0.250000 O\n0.992876 0.624323 0.750000 O\n0.007124 0.375677 0.250000 O\n0.993969 0.383850 0.750000 O\n0.006031 0.616150 0.250000 O\n0.389881 0.006031 0.750000 O\n0.610119 0.993969 0.250000 O\n0.616150 0.610119 0.750000 O\n0.383850 0.389881 0.250000 O\n0.822839 0.395254 0.990393 O\n0.177161 0.604746 0.009607 O\n0.572415 0.177161 0.990393 O\n0.177161 0.604746 0.490393 O\n0.427585 0.822839 0.009607 O\n0.822839 0.395254 0.509607 O\n0.604746 0.427585 0.990393 O\n0.427585 0.822839 0.490393 O\n0.395254 0.572415 0.009607 O\n0.572415 0.177161 0.509607 O\n0.395254 0.572415 0.490393 O\n0.604746 0.427585 0.509607 O\n0.783702 0.195389 0.750000 O\n0.216298 0.804611 0.250000 O\n0.411687 0.216298 0.750000 O\n0.588313 0.783702 0.250000 O\n0.804611 0.588313 0.750000 O\n0.195389 0.411687 0.250000 O\n",
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"elements": [
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],
"chemical_system": "As-Bi-Cu-O",
"density": 3.9605754819121377,
"density_atomic": 0.06423804605617955,
"volume": 965.1601162615958,
"volume_molar": 9.374725929137572,
"formula_full": "Cu12 Bi2 As6 O42",
"formula_reduced": "Cu6Bi(AsO7)3",
"formula_anonymous": "AB3C6D21",
"energy": -342.53723436,
"energy_per_atom": -5.524794102580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -313.68323436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.652000Z",
"spacegroup": 176
},
{
"id": "mp-644442",
"created_at": "2022-09-04T14:46:58.371611Z",
"structure_string": "Sn2 H4 N4 O6 F4\n1.0\n2.611881 7.698473 0.000000\n-2.611881 7.698473 0.000000\n0.000000 2.248503 6.395068\nSn H N O F\n2 4 4 6 4\ndirect\n0.993107 0.093063 0.224483 Sn\n0.906937 0.006893 0.775517 Sn\n0.329335 0.432383 0.113283 H\n0.567617 0.670665 0.886717 H\n0.188273 0.334039 0.167408 H\n0.665961 0.811727 0.832592 H\n0.256280 0.375480 0.224598 N\n0.624520 0.743720 0.775402 N\n0.548208 0.699333 0.387442 N\n0.300667 0.451792 0.612558 N\n0.478507 0.665877 0.265311 O\n0.334123 0.521493 0.734689 O\n0.366597 0.923836 0.456832 O\n0.076164 0.633403 0.543168 O\n0.789578 0.501647 0.426035 O\n0.498353 0.210422 0.573965 O\n0.175998 0.824002 0.000000 F\n0.711731 0.288269 0.000000 F\n0.107877 0.236832 0.028230 F\n0.763168 0.892123 0.971770 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"H",
"N",
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],
"chemical_system": "F-H-N-O-Sn",
"density": 3.0312550740583544,
"density_atomic": 0.0777672704815058,
"volume": 257.1776002445179,
"volume_molar": 7.743798544957487,
"formula_full": "Sn2 H4 N4 O6 F4",
"formula_reduced": "SnH2N2O3F2",
"formula_anonymous": "AB2C2D2E3",
"energy": -109.10399705,
"energy_per_atom": -5.4551998525,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -103.13399705,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.9758696,
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"updated_at": "2021-11-28T01:37:50.401000Z",
"spacegroup": 5
}
]
}