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{
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{
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"updated_at": "2021-11-28T01:34:25.233000Z",
"spacegroup": 225
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{
"id": "mp-1387504",
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"structure_string": "Ca4 Cr4 O8\n1.0\n3.125895 0.000000 0.000000\n1.466356 8.724240 0.000000\n1.539761 0.505718 8.858339\nCa Cr O\n4 4 8\ndirect\n0.894334 0.262739 0.927718 Ca\n0.105666 0.737261 0.072282 Ca\n0.291927 0.091245 0.309613 Ca\n0.708073 0.908755 0.690387 Ca\n0.323577 0.580266 0.773307 Cr\n0.078387 0.224439 0.610885 Cr\n0.921613 0.775561 0.389115 Cr\n0.676423 0.419734 0.226693 Cr\n0.093648 0.555796 0.264360 O\n0.332242 0.798978 0.546630 O\n0.667758 0.201022 0.453370 O\n0.906352 0.444204 0.735640 O\n0.710438 0.718296 0.874981 O\n0.526813 0.148755 0.771246 O\n0.289562 0.281704 0.125019 O\n0.473187 0.851245 0.228754 O\n",
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"volume": 241.57627837826644,
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"formula_full": "Ca4 Cr4 O8",
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"spacegroup": 2
},
{
"id": "mp-10680",
"created_at": "2022-09-04T14:39:39.164071Z",
"structure_string": "Ba1 Se1\n1.0\n4.014544 0.000000 0.000000\n0.000000 4.014544 0.000000\n0.000000 0.000000 4.014544\nBa Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Se\n",
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"formula_full": "Ba1 Se1",
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},
{
"id": "mp-753011",
"created_at": "2022-09-04T14:39:39.124202Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n0.000000 4.935148 0.000000\n-0.000001 0.000001 7.548909\n4.935148 0.000000 0.000000\nLi Mn P O\n2 2 2 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.250000 0.000000 P\n0.000000 0.750000 0.500000 P\n0.321721 0.132737 0.188822 O\n0.821721 0.632737 0.688822 O\n0.311179 0.367263 0.821721 O\n0.811179 0.867263 0.321721 O\n0.678279 0.132737 0.811179 O\n0.178279 0.632737 0.311179 O\n0.688822 0.367263 0.178279 O\n0.188822 0.867263 0.678279 O\n",
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"volume": 183.85885560018716,
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"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
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{
"id": "mp-10602",
"created_at": "2022-09-04T14:39:39.134017Z",
"structure_string": "Sm3 Ga1 C1\n1.0\n5.002160 0.000000 0.000000\n0.000000 5.002160 0.000000\n0.000000 0.000000 5.002160\nSm Ga C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 C\n",
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"formula_full": "Sm3 Ga1 C1",
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"formula_anonymous": "ABC3",
"energy": -27.99245949,
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"spacegroup": 221
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{
"id": "mp-1227419",
"created_at": "2022-09-04T14:39:39.135447Z",
"structure_string": "Ca1 Mn3 Al9\n1.0\n6.366976 2.584449 0.000000\n-6.366976 2.584449 0.000000\n0.000000 2.488713 6.260525\nCa Mn Al\n1 3 9\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.285236 0.517810 0.220787 Al\n0.714764 0.482190 0.779213 Al\n0.482190 0.714764 0.779213 Al\n0.517810 0.285236 0.220787 Al\n0.348689 0.999599 0.665435 Al\n0.651311 0.000401 0.334565 Al\n0.000401 0.651311 0.334565 Al\n0.999599 0.348689 0.665435 Al\n0.000000 0.000000 0.500000 Al\n",
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"density_atomic": 0.06309594121668848,
"volume": 206.03543982891856,
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"formula_full": "Ca1 Mn3 Al9",
"formula_reduced": "Ca(MnAl3)3",
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"spacegroup": 12
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{
"id": "mp-1207204",
"created_at": "2022-09-04T14:39:39.139105Z",
"structure_string": "Lu1 F3\n1.0\n-1.940252 -3.360616 0.000000\n-1.940252 3.360616 0.000000\n0.000000 0.000000 -4.264607\nLu F\n1 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666667 0.333333 0.898231 F\n0.333333 0.666667 0.101769 F\n0.000000 0.000000 0.500000 F\n",
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"spacegroup": 164
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{
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"structure_string": "Ti22 Cu2 P16\n1.0\n3.428485 0.000000 0.000000\n0.000000 9.421627 0.000000\n0.000000 0.000000 18.469812\nTi Cu P\n22 2 16\ndirect\n0.500000 0.270726 0.302581 Ti\n0.500000 0.729274 0.697419 Ti\n0.500000 0.229274 0.802581 Ti\n0.500000 0.770726 0.197419 Ti\n0.000000 0.188031 0.431462 Ti\n0.000000 0.811969 0.568538 Ti\n0.000000 0.311969 0.931462 Ti\n0.000000 0.688031 0.068538 Ti\n0.000000 0.355591 0.087729 Ti\n0.000000 0.644409 0.912271 Ti\n0.000000 0.144409 0.587729 Ti\n0.000000 0.855591 0.412271 Ti\n0.500000 0.101898 0.143929 Ti\n0.500000 0.898102 0.856071 Ti\n0.500000 0.398102 0.643929 Ti\n0.500000 0.601898 0.356071 Ti\n0.000000 0.008869 0.270522 Ti\n0.000000 0.991131 0.729478 Ti\n0.000000 0.491131 0.770522 Ti\n0.000000 0.508869 0.229478 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.247356 0.206965 P\n0.000000 0.752644 0.793035 P\n0.000000 0.252644 0.706965 P\n0.000000 0.747356 0.293035 P\n0.500000 0.039373 0.368223 P\n0.500000 0.960627 0.631777 P\n0.500000 0.460627 0.868223 P\n0.500000 0.539373 0.131777 P\n0.500000 0.207117 0.019252 P\n0.500000 0.792883 0.980748 P\n0.500000 0.292883 0.519252 P\n0.500000 0.707117 0.480748 P\n0.000000 0.416212 0.368039 P\n0.000000 0.583788 0.631961 P\n0.000000 0.083788 0.868039 P\n0.000000 0.916212 0.131961 P\n",
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{
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"structure_string": "Sr4 Y2 Al2 V4 O14\n1.0\n-2.812460 2.902465 11.023418\n2.812460 -2.902465 11.023418\n2.812460 2.902465 -11.023418\nSr Y Al V O\n4 2 2 4 14\ndirect\n0.818598 0.831129 0.963573 Sr\n0.181402 0.144975 0.012532 Sr\n0.632444 0.644975 0.963573 Sr\n0.367556 0.331129 0.012532 Sr\n0.500000 0.489083 0.989083 Y\n0.000000 0.989083 0.989083 Y\n0.173590 0.759028 0.432618 Al\n0.826410 0.259028 0.585438 Al\n0.924306 0.404254 0.479284 V\n0.075694 0.554978 0.479947 V\n0.575031 0.054978 0.479284 V\n0.424969 0.904254 0.479947 V\n0.924582 0.565265 0.989847 O\n0.075418 0.065265 0.640683 O\n0.722723 0.703321 0.559740 O\n0.277277 0.837018 0.980598 O\n0.356419 0.337018 0.559740 O\n0.643581 0.203321 0.980598 O\n0.131070 0.108104 0.385532 O\n0.868930 0.254462 0.977034 O\n0.777428 0.754462 0.385532 O\n0.222572 0.608104 0.977034 O\n0.379507 0.784638 0.523253 O\n0.620493 0.143746 0.405131 O\n0.238616 0.643746 0.523253 O\n0.761384 0.284638 0.405131 O\n",
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"formula_full": "Sr4 Y2 Al2 V4 O14",
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{
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"structure_string": "Sr9 Zn3 Cu2 O14\n1.0\n3.667293 0.000000 0.000000\n-0.000218 11.424831 0.000000\n-1.822705 -1.665177 11.185306\nSr Zn Cu O\n9 3 2 14\ndirect\n0.301738 0.426422 0.611224 Sr\n0.328457 0.084429 0.648477 Sr\n0.313650 0.789822 0.632491 Sr\n0.691586 0.219642 0.379167 Sr\n0.484263 0.175759 0.970393 Sr\n0.494296 0.498015 0.001919 Sr\n0.697156 0.575864 0.392575 Sr\n0.512271 0.811042 0.021537 Sr\n0.689164 0.900674 0.374297 Sr\n0.111701 0.703577 0.223264 Zn\n0.104820 0.039637 0.205278 Zn\n0.886289 0.298587 0.776882 Zn\n0.887246 0.623741 0.788282 Cu\n0.105033 0.376563 0.213568 Cu\n0.793459 0.275515 0.594895 O\n0.196831 0.070315 0.390053 O\n0.021085 0.353614 0.054344 O\n0.909510 0.141250 0.822081 O\n0.188132 0.401355 0.378640 O\n0.403806 0.365051 0.812925 O\n0.793144 0.927581 0.588436 O\n0.202916 0.728565 0.405929 O\n0.582303 0.093051 0.160567 O\n0.804683 0.599206 0.623164 O\n0.968947 0.647699 0.947933 O\n0.428982 0.909384 0.840411 O\n0.085556 0.863285 0.171801 O\n0.594019 0.639782 0.188016 O\n",
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{
"id": "mp-16924",
"created_at": "2022-09-04T14:39:39.174590Z",
"structure_string": "Sr2 V12 O22\n1.0\n2.955416 -5.118930 0.000000\n2.955416 5.118930 0.000000\n0.000000 0.000000 13.412821\nSr V O\n2 12 22\ndirect\n0.666667 0.333333 0.750000 Sr\n0.333333 0.666667 0.250000 Sr\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.000000 0.000000 0.354191 V\n0.000000 0.000000 0.854191 V\n0.000000 0.000000 0.645809 V\n0.000000 0.000000 0.145809 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.666667 0.333333 0.084671 O\n0.333333 0.666667 0.584671 O\n0.333333 0.666667 0.915329 O\n0.666667 0.333333 0.415329 O\n0.851760 0.148240 0.250000 O\n0.703521 0.851760 0.750000 O\n0.148240 0.296479 0.750000 O\n0.851760 0.703521 0.250000 O\n0.296479 0.148240 0.250000 O\n0.148240 0.851760 0.750000 O\n0.175806 0.351611 0.420676 O\n0.648389 0.824194 0.420676 O\n0.175806 0.824194 0.420676 O\n0.824194 0.175806 0.920676 O\n0.175806 0.824194 0.079324 O\n0.351611 0.175806 0.579324 O\n0.824194 0.648389 0.579324 O\n0.175806 0.351611 0.079324 O\n0.648389 0.824194 0.079324 O\n0.351611 0.175806 0.920676 O\n0.824194 0.648389 0.920676 O\n0.824194 0.175806 0.579324 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 4.658473799353542,
"density_atomic": 0.08870632053181976,
"volume": 405.8335390778211,
"volume_molar": 6.788851937376665,
"formula_full": "Sr2 V12 O22",
"formula_reduced": "SrV6O11",
"formula_anonymous": "AB6C11",
"energy": -315.48341115,
"energy_per_atom": -8.7634280875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.96941115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000216,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.461000Z",
"spacegroup": 194
}
]
}