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{
"id": "mp-1516590",
"created_at": "2022-09-04T14:47:19.103684Z",
"structure_string": "Ba1 Sr1 Nb1 In1 O6\n1.0\n-0.000000 -4.177049 -4.177049\n4.177049 0.000000 -4.177049\n4.177049 -4.177049 0.000000\nBa Sr Nb In O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 In\n0.740810 0.259190 0.259190 O\n0.259190 0.740810 0.740810 O\n0.740810 0.259190 0.740810 O\n0.259190 0.740810 0.259190 O\n0.740810 0.740810 0.259190 O\n0.259190 0.259190 0.740810 O\n",
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{
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"structure_string": "Fe4 Au4 O8\n1.0\n4.413587 2.651169 -1.477254\n3.194034 -5.317038 -0.000165\n1.596726 -2.658895 -6.459807\nFe Au O\n4 4 8\ndirect\n0.500000 0.749669 0.000001 Fe\n0.000000 0.500331 0.999999 Fe\n0.499999 0.249668 0.999997 Fe\n0.000000 0.000331 0.000001 Fe\n0.000001 0.999905 0.499999 Au\n0.000000 0.499904 0.500001 Au\n0.500000 0.750096 0.499999 Au\n0.499999 0.250095 0.500001 Au\n0.887719 0.831732 0.837303 O\n0.887719 0.331734 0.837303 O\n0.387718 0.580957 0.837303 O\n0.387719 0.080956 0.837302 O\n0.112282 0.169044 0.162698 O\n0.112282 0.669043 0.162697 O\n0.612281 0.918266 0.162698 O\n0.612282 0.418268 0.162697 O\n",
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"formula_full": "Fe4 Au4 O8",
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"updated_at": "2021-11-28T01:38:06.442000Z",
"spacegroup": 166
},
{
"id": "mp-1027112",
"created_at": "2022-09-04T14:47:17.008189Z",
"structure_string": "Mo1 W3 Se4 S4\n1.0\n1.627020 -2.818081 0.000000\n1.627020 2.818081 0.000000\n0.000000 0.000000 36.918776\nMo W Se S\n1 3 4 4\ndirect\n0.000000 0.000000 0.093918 Mo\n0.000000 0.000000 0.469658 W\n0.333333 0.666667 0.281792 W\n0.333333 0.666667 0.657544 W\n0.000000 0.000000 0.328075 Se\n0.000000 0.000000 0.703862 Se\n0.000000 0.000000 0.235493 Se\n0.000000 0.000000 0.611241 Se\n0.333333 0.666667 0.052035 S\n0.333333 0.666667 0.427706 S\n0.333333 0.666667 0.135805 S\n0.333333 0.666667 0.511619 S\n",
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"elements": [
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"formula_full": "Mo1 W3 Se4 S4",
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"updated_at": "2021-11-28T01:38:02.181000Z",
"spacegroup": 156
},
{
"id": "mp-1031931",
"created_at": "2022-09-04T14:47:19.106298Z",
"structure_string": "Y1 Mg6 B1 O8\n1.0\n8.896936 0.000000 0.000000\n0.000000 4.377725 0.000000\n0.000000 0.000000 4.377725\nY Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261738 0.000000 0.500000 Mg\n0.738262 0.000000 0.500000 Mg\n0.261738 0.500000 0.000000 Mg\n0.738262 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 B\n0.259970 0.000000 0.000000 O\n0.740030 0.000000 0.000000 O\n0.270948 0.500000 0.500000 O\n0.729052 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"volume": 170.50511800806038,
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"formula_full": "Y1 Mg6 B1 O8",
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"formula_anonymous": "ABC6D8",
"energy": -103.93645349,
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"spacegroup": 123
},
{
"id": "mp-753558",
"created_at": "2022-09-04T14:47:17.032210Z",
"structure_string": "Li20 Mn4 O12 F8\n1.0\n-4.766881 -1.974067 0.003796\n4.768478 -5.926112 -0.007856\n1.016925 -1.969853 11.385658\nLi Mn O F\n20 4 12 8\ndirect\n0.876354 0.128029 0.748071 Li\n0.126355 0.878028 0.248070 Li\n0.376354 0.628029 0.748071 Li\n0.626354 0.378030 0.248072 Li\n0.459369 0.868498 0.936687 Li\n0.709366 0.618495 0.436686 Li\n0.959366 0.368495 0.936686 Li\n0.209369 0.118498 0.436687 Li\n0.290944 0.384404 0.559450 Li\n0.540944 0.134403 0.059451 Li\n0.790947 0.884406 0.559451 Li\n0.040947 0.634406 0.059452 Li\n0.274847 0.025737 0.653568 Li\n0.524834 0.775741 0.153569 Li\n0.774851 0.525737 0.653571 Li\n0.024841 0.275741 0.153568 Li\n0.475864 0.227477 0.842863 Li\n0.725864 0.977476 0.342861 Li\n0.975859 0.727478 0.842860 Li\n0.225874 0.477475 0.342861 Li\n0.250394 0.751330 0.498084 Mn\n0.500424 0.501347 0.998074 Mn\n0.000412 0.001342 0.998088 Mn\n0.750409 0.251333 0.498076 Mn\n0.250593 0.251426 0.997736 O\n0.500617 0.001452 0.497737 O\n0.750616 0.751452 0.997737 O\n0.000595 0.501426 0.497737 O\n0.747685 0.114848 0.909625 O\n0.997679 0.864847 0.409627 O\n0.247685 0.614850 0.909622 O\n0.497679 0.364850 0.409628 O\n0.002910 0.138062 0.586683 O\n0.252915 0.888060 0.086681 O\n0.502911 0.638060 0.586686 O\n0.752916 0.388062 0.086681 O\n0.570309 0.253201 0.675143 F\n0.820294 0.003189 0.175142 F\n0.070294 0.753194 0.675153 F\n0.320294 0.503202 0.175153 F\n0.181840 0.999986 0.821125 F\n0.431855 0.749985 0.321115 F\n0.681854 0.499993 0.821115 F\n0.931855 0.249998 0.321127 F\n",
"nsites": 44,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.7200960173317603,
"density_atomic": 0.10259098794023017,
"volume": 428.88757466332754,
"volume_molar": 5.870048510994473,
"formula_full": "Li20 Mn4 O12 F8",
"formula_reduced": "Li5MnO3F2",
"formula_anonymous": "AB2C3D5",
"energy": -257.05736571,
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"spacegroup": 12
},
{
"id": "mp-1221113",
"created_at": "2022-09-04T14:47:23.550480Z",
"structure_string": "Na2 Lu2 P4 H4 C2 O14\n1.0\n6.687110 0.000000 0.000000\n-1.737828 6.664766 0.000000\n-1.396625 -2.430784 8.258428\nNa Lu P H C O\n2 2 4 4 2 14\ndirect\n0.461007 0.692784 0.553671 Na\n0.538993 0.307216 0.446329 Na\n0.822108 0.632715 0.264892 Lu\n0.177892 0.367285 0.735108 Lu\n0.974840 0.192243 0.309311 P\n0.025160 0.807757 0.690689 P\n0.259993 0.504405 0.166375 P\n0.740007 0.495595 0.833625 P\n0.206566 0.137233 0.126910 H\n0.793434 0.862767 0.873090 H\n0.976551 0.191908 0.038006 H\n0.023449 0.808092 0.961994 H\n0.104038 0.238123 0.147682 C\n0.895962 0.761877 0.852318 C\n0.153016 0.656809 0.254370 O\n0.846984 0.343191 0.745630 O\n0.150529 0.274575 0.468101 O\n0.849471 0.725425 0.531899 O\n0.868180 0.955792 0.268305 O\n0.131820 0.044208 0.731695 O\n0.812855 0.317355 0.311777 O\n0.187145 0.682645 0.688223 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.268089 0.516101 0.994955 O\n0.731911 0.483899 0.005045 O\n0.481688 0.540544 0.275569 O\n0.518312 0.459456 0.724431 O\n",
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"elements": [
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"O"
],
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"density": 3.482275513538197,
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"volume": 368.06181207257583,
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"formula_full": "Na2 Lu2 P4 H4 C2 O14",
"formula_reduced": "NaLuP2H2CO7",
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"spacegroup": 2
},
{
"id": "mp-1227892",
"created_at": "2022-09-04T14:47:17.293745Z",
"structure_string": "Ba4 Na4 V4 S16\n1.0\n9.615744 0.000000 0.000000\n0.000000 6.534974 0.000000\n0.000000 4.056020 11.583522\nBa Na V S\n4 4 4 16\ndirect\n0.885003 0.377641 0.344218 Ba\n0.614997 0.377641 0.844218 Ba\n0.114997 0.622359 0.655782 Ba\n0.385003 0.622359 0.155782 Ba\n0.115587 0.230866 0.024944 Na\n0.384413 0.230866 0.524944 Na\n0.884413 0.769134 0.975056 Na\n0.615587 0.769134 0.475056 Na\n0.619049 0.120190 0.184716 V\n0.880951 0.120190 0.684716 V\n0.380951 0.879810 0.815284 V\n0.119049 0.879810 0.315284 V\n0.790229 0.318528 0.091971 S\n0.709771 0.318528 0.591971 S\n0.209771 0.681472 0.908029 S\n0.290229 0.681472 0.408029 S\n0.936763 0.823075 0.422235 S\n0.563237 0.823075 0.922235 S\n0.063237 0.176925 0.577765 S\n0.436763 0.176925 0.077765 S\n0.569736 0.211549 0.335371 S\n0.930264 0.211549 0.835371 S\n0.430264 0.788451 0.664629 S\n0.069736 0.788451 0.164629 S\n0.170546 0.218047 0.266941 S\n0.329454 0.218047 0.766941 S\n0.829454 0.781953 0.733059 S\n0.670546 0.781953 0.233059 S\n",
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"formula_full": "Ba4 Na4 V4 S16",
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{
"id": "mp-1205394",
"created_at": "2022-09-04T14:47:18.874563Z",
"structure_string": "K8 Sb4 F20\n1.0\n6.583387 0.000000 0.000000\n0.000000 7.788884 0.000000\n0.000000 5.383244 11.660543\nK Sb F\n8 4 20\ndirect\n0.745497 0.151072 0.455181 K\n0.245497 0.848928 0.044819 K\n0.254503 0.848928 0.544819 K\n0.754503 0.151072 0.955181 K\n0.261981 0.492428 0.380490 K\n0.761981 0.507572 0.119510 K\n0.738019 0.507572 0.619510 K\n0.238019 0.492428 0.880490 K\n0.227619 0.182993 0.702019 Sb\n0.727619 0.817007 0.797981 Sb\n0.772381 0.817007 0.297981 Sb\n0.272381 0.182993 0.202019 Sb\n0.301252 0.453404 0.611388 F\n0.801252 0.546596 0.888612 F\n0.698748 0.546596 0.388612 F\n0.198748 0.453404 0.111388 F\n0.424403 0.161548 0.573455 F\n0.924403 0.838452 0.926545 F\n0.575597 0.838452 0.426545 F\n0.075597 0.161548 0.073455 F\n0.005942 0.253398 0.573623 F\n0.505942 0.746602 0.926377 F\n0.994058 0.746602 0.426377 F\n0.494058 0.253398 0.073623 F\n0.453778 0.222865 0.809576 F\n0.953778 0.777135 0.690424 F\n0.546222 0.777135 0.190424 F\n0.046222 0.222865 0.309576 F\n0.021633 0.297598 0.780443 F\n0.521633 0.702402 0.719557 F\n0.978367 0.702402 0.219557 F\n0.478367 0.297598 0.280443 F\n",
"nsites": 32,
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"formula_full": "K8 Sb4 F20",
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{
"id": "mp-1286090",
"created_at": "2022-09-04T14:47:18.907600Z",
"structure_string": "Li6 Fe4 O12\n1.0\n-0.912609 1.567538 -4.802095\n2.554788 -4.430199 0.092656\n-7.474035 -4.332012 -0.013656\nLi Fe O\n6 4 12\ndirect\n0.000031 0.250048 0.250148 Li\n0.000108 0.750111 0.750135 Li\n0.999144 0.750892 0.094937 Li\n0.999776 0.250554 0.599405 Li\n0.000229 0.249462 0.900790 Li\n0.000772 0.749118 0.405430 Li\n0.501501 0.249355 0.416716 Fe\n0.500801 0.748818 0.579962 Fe\n0.499164 0.751240 0.919943 Fe\n0.498516 0.250728 0.083111 Fe\n0.264945 0.551286 0.749927 O\n0.262007 0.051463 0.248524 O\n0.738133 0.448609 0.251421 O\n0.735048 0.948676 0.749874 O\n0.261046 0.492624 0.057362 O\n0.279608 0.983235 0.562570 O\n0.722276 0.519757 0.564577 O\n0.737558 0.005652 0.057018 O\n0.720361 0.516756 0.937392 O\n0.739091 0.007202 0.442553 O\n0.262314 0.494447 0.442871 O\n0.277571 0.979967 0.935336 O\n",
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"formula_full": "Li6 Fe4 O12",
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{
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{
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]
}