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{
"id": "mp-1042650",
"created_at": "2022-09-04T14:39:31.965496Z",
"structure_string": "Zn8 Co8 Mo16 O56\n1.0\n15.213171 0.000000 0.000000\n0.000000 6.679811 0.000000\n0.000000 3.045205 11.826445\nZn Co Mo O\n8 8 16 56\ndirect\n0.522798 0.963964 0.754843 Zn\n0.863179 0.650500 0.024760 Zn\n0.363179 0.349500 0.475240 Zn\n0.136821 0.349500 0.975240 Zn\n0.636821 0.650500 0.524760 Zn\n0.977202 0.963964 0.254843 Zn\n0.477202 0.036036 0.245157 Zn\n0.022798 0.036036 0.745157 Zn\n0.639530 0.346686 0.088344 Co\n0.139530 0.653314 0.411656 Co\n0.360470 0.653314 0.911656 Co\n0.860470 0.346686 0.588344 Co\n0.764557 0.021380 0.247932 Co\n0.264557 0.978620 0.252068 Co\n0.235443 0.978620 0.752068 Co\n0.735443 0.021380 0.747932 Co\n0.896809 0.142718 0.994863 Mo\n0.036269 0.560605 0.696076 Mo\n0.463731 0.560605 0.196076 Mo\n0.963731 0.439395 0.303924 Mo\n0.740458 0.485213 0.807985 Mo\n0.240458 0.514787 0.692015 Mo\n0.259542 0.514787 0.192015 Mo\n0.759542 0.485213 0.307985 Mo\n0.536269 0.439395 0.803924 Mo\n0.141265 0.142578 0.479744 Mo\n0.641265 0.857422 0.020256 Mo\n0.858735 0.857422 0.520256 Mo\n0.396809 0.857282 0.505137 Mo\n0.603191 0.142718 0.494863 Mo\n0.103191 0.857282 0.005137 Mo\n0.358735 0.142578 0.979744 Mo\n0.010674 0.219552 0.951881 O\n0.510674 0.780448 0.548119 O\n0.989326 0.780448 0.048119 O\n0.489326 0.219552 0.451881 O\n0.833325 0.948896 0.940979 O\n0.333325 0.051104 0.559021 O\n0.166675 0.051104 0.059021 O\n0.666675 0.948896 0.440979 O\n0.870683 0.044371 0.150364 O\n0.370683 0.955629 0.349636 O\n0.129317 0.955629 0.849636 O\n0.629317 0.044371 0.650364 O\n0.288813 0.366857 0.944033 O\n0.788813 0.633143 0.555967 O\n0.711187 0.633143 0.055967 O\n0.211187 0.366857 0.444033 O\n0.362684 0.024448 0.129790 O\n0.862684 0.975552 0.370210 O\n0.637316 0.975552 0.870210 O\n0.137316 0.024448 0.629790 O\n0.330986 0.954550 0.900868 O\n0.471526 0.692632 0.816223 O\n0.830986 0.045450 0.599132 O\n0.169014 0.954550 0.400868 O\n0.489415 0.249655 0.728387 O\n0.989415 0.750345 0.771613 O\n0.510585 0.750345 0.271613 O\n0.010585 0.249655 0.228387 O\n0.466067 0.250131 0.949020 O\n0.966067 0.749869 0.550980 O\n0.533933 0.749869 0.050980 O\n0.033933 0.250131 0.449020 O\n0.859865 0.549757 0.196831 O\n0.359865 0.450243 0.303169 O\n0.140135 0.450243 0.803169 O\n0.640135 0.549757 0.696831 O\n0.709468 0.288577 0.240120 O\n0.209468 0.711423 0.259880 O\n0.290532 0.711423 0.759880 O\n0.790532 0.288577 0.740120 O\n0.665627 0.405928 0.450712 O\n0.165627 0.594072 0.049288 O\n0.334373 0.594072 0.549288 O\n0.834373 0.405928 0.950712 O\n0.720412 0.741816 0.284511 O\n0.220412 0.258184 0.215489 O\n0.279588 0.258184 0.715489 O\n0.779588 0.741816 0.784511 O\n0.860931 0.405524 0.413560 O\n0.360931 0.594476 0.086440 O\n0.139069 0.594476 0.586440 O\n0.639069 0.405524 0.913560 O\n0.028474 0.692632 0.316223 O\n0.528474 0.307368 0.183777 O\n0.971526 0.307368 0.683777 O\n0.669014 0.045450 0.099132 O\n",
"nsites": 88,
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"density_atomic": 0.07322249688740373,
"volume": 1201.8164326644044,
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"formula_full": "Zn8 Co8 Mo16 O56",
"formula_reduced": "ZnCoMo2O7",
"formula_anonymous": "ABC2D7",
"energy": -666.23408244,
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"updated_at": "2021-11-28T01:34:24.046000Z",
"spacegroup": 14
},
{
"id": "mp-752665",
"created_at": "2022-09-04T14:39:31.980973Z",
"structure_string": "Li6 Ti6 V2 O16\n1.0\n-0.000695 -3.110242 5.093252\n-3.578662 -4.164240 -2.544338\n6.917294 -4.138387 -2.525601\nLi Ti V O\n6 6 2 16\ndirect\n0.499997 0.499984 0.000020 Li\n0.000003 0.000017 0.499977 Li\n0.749927 0.749971 0.250036 Li\n0.250073 0.250028 0.749962 Li\n0.250073 0.749971 0.250036 Li\n0.749927 0.250027 0.749962 Li\n0.499999 0.999999 0.000019 Ti\n0.000003 0.500002 0.499978 Ti\n0.749320 0.250289 0.250717 Ti\n0.250659 0.749723 0.749295 Ti\n0.250681 0.250289 0.250717 Ti\n0.749343 0.749721 0.749299 Ti\n0.499992 0.499967 0.499984 V\n0.999998 0.000017 0.000007 V\n0.499965 0.016769 0.236847 O\n0.999974 0.516717 0.736735 O\n0.000035 0.483315 0.263242 O\n0.500028 0.983190 0.763172 O\n0.999985 0.019164 0.250240 O\n0.499983 0.517556 0.751379 O\n0.500011 0.482484 0.248583 O\n0.000022 0.980794 0.749793 O\n0.766296 0.267351 0.487362 O\n0.265752 0.768797 0.986889 O\n0.233669 0.267338 0.487370 O\n0.734215 0.768794 0.986904 O\n0.265800 0.231253 0.013080 O\n0.766312 0.732614 0.512647 O\n0.734236 0.231241 0.013091 O\n0.233721 0.732613 0.512656 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Ti-V",
"density": 3.7388494936986887,
"density_atomic": 0.09836250016071689,
"volume": 304.99428085888695,
"volume_molar": 6.122394967757303,
"formula_full": "Li6 Ti6 V2 O16",
"formula_reduced": "Li3Ti3VO8",
"formula_anonymous": "AB3C3D8",
"energy": -244.486967,
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"spacegroup": 12
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{
"id": "mp-30854",
"created_at": "2022-09-04T14:39:31.992138Z",
"structure_string": "U2 Pt4\n1.0\n2.074838 -4.926175 0.000000\n2.074838 4.926175 0.000000\n0.000000 0.000000 5.666472\nU Pt\n2 4\ndirect\n0.670525 0.329475 0.750000 U\n0.329475 0.670525 0.250000 U\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.362901 0.637099 0.750000 Pt\n0.637099 0.362901 0.250000 Pt\n",
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"volume": 115.83419157749371,
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"formula_full": "U2 Pt4",
"formula_reduced": "UPt2",
"formula_anonymous": "AB2",
"energy": -51.06015947,
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"updated_at": "2021-11-28T01:34:27.279000Z",
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{
"id": "mp-1110693",
"created_at": "2022-09-04T14:39:31.992901Z",
"structure_string": "Rb3 In1 Cl6\n1.0\n0.000000 5.646866 5.646866\n5.646866 0.000000 5.646866\n5.646866 5.646866 0.000000\nRb In Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.774883 0.225117 0.225117 Cl\n0.225117 0.225117 0.774883 Cl\n0.225117 0.774883 0.774883 Cl\n0.225117 0.774883 0.225117 Cl\n0.774883 0.225117 0.774883 Cl\n0.774883 0.774883 0.225117 Cl\n",
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"elements": [
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],
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"density": 2.6925540801981125,
"density_atomic": 0.027768189097137304,
"volume": 360.1243122127444,
"volume_molar": 21.68719299243334,
"formula_full": "Rb3 In1 Cl6",
"formula_reduced": "Rb3InCl6",
"formula_anonymous": "AB3C6",
"energy": -36.57311537,
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{
"id": "mp-1226378",
"created_at": "2022-09-04T14:39:31.995054Z",
"structure_string": "Cr2 C1\n1.0\n1.416545 -2.453527 0.000000\n1.416545 2.453527 0.000000\n0.000000 0.000000 4.258797\nCr C\n2 1\ndirect\n0.666667 0.333333 0.247532 Cr\n0.333333 0.666667 0.752468 Cr\n0.000000 0.000000 0.500000 C\n",
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"volume": 29.603165435353255,
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"formula_full": "Cr2 C1",
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"formula_anonymous": "AB2",
"energy": -28.64521373,
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"spacegroup": 164
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{
"id": "mp-29149",
"created_at": "2022-09-04T14:39:32.001039Z",
"structure_string": "Li4 N1 Cl1\n1.0\n6.726816 -1.829697 0.000000\n6.726816 1.829697 0.000000\n6.229138 0.000000 3.129806\nLi N Cl\n4 1 1\ndirect\n0.902827 0.902827 0.902827 Li\n0.097173 0.097173 0.097173 Li\n0.654904 0.654904 0.654904 Li\n0.345096 0.345096 0.345096 Li\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 Cl\n",
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"formula_full": "Li4 N1 Cl1",
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"formula_anonymous": "ABC4",
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{
"id": "mp-1192074",
"created_at": "2022-09-04T14:39:32.009093Z",
"structure_string": "Cu2 C6 N4 O10\n1.0\n7.558492 0.000000 0.000000\n-3.249579 7.080159 0.000000\n-3.114944 -1.709757 8.069884\nCu C N O\n2 6 4 10\ndirect\n0.143149 0.100504 0.128423 Cu\n0.856851 0.899496 0.871577 Cu\n0.797305 0.778437 0.182894 C\n0.202695 0.221563 0.817106 C\n0.804984 0.238342 0.003653 C\n0.195016 0.761658 0.996347 C\n0.563911 0.269769 0.406457 C\n0.436089 0.730231 0.593543 C\n0.666927 0.159210 0.443196 N\n0.333073 0.840790 0.556804 N\n0.763820 0.351026 0.527617 N\n0.236180 0.648974 0.472383 N\n0.941518 0.864279 0.310744 O\n0.058482 0.135721 0.689256 O\n0.954972 0.337378 0.125024 O\n0.045028 0.662622 0.874976 O\n0.350424 0.311376 0.942469 O\n0.649576 0.688624 0.057531 O\n0.348353 0.855814 0.116918 O\n0.651647 0.144186 0.883082 O\n0.405609 0.288230 0.324153 O\n0.594391 0.711770 0.675847 O\n",
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"elements": [
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"volume": 431.8624662653214,
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"formula_full": "Cu2 C6 N4 O10",
"formula_reduced": "CuC3N2O5",
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"energy": -161.94182352,
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"spacegroup": 2
},
{
"id": "mp-1095734",
"created_at": "2022-09-04T14:39:32.058235Z",
"structure_string": "Zr1 Ga1 Co2\n1.0\n-4.448896 5.186529 7.317869\n4.448896 -5.186529 7.317869\n4.448896 5.186529 -7.317869\nZr Ga Co\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.267117 0.267117 Co\n0.000000 0.732883 0.732883 Co\n",
"nsites": 4,
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"volume": 675.4196418387797,
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{
"id": "mp-754028",
"created_at": "2022-09-04T14:39:32.010618Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n-2.695326 -1.223761 -4.505165\n-2.352334 5.580067 -0.108441\n4.910421 4.601636 -4.187741\nLi Fe C O\n4 2 4 12\ndirect\n0.249999 0.249993 0.250003 Li\n0.749998 0.749992 0.750003 Li\n0.749997 0.249994 0.250003 Li\n0.249999 0.749993 0.750003 Li\n0.500000 0.499998 0.500002 Fe\n0.999998 0.000000 0.000002 Fe\n0.499999 0.678836 0.080541 C\n0.999999 0.178839 0.580540 C\n0.000000 0.821157 0.419462 C\n0.500000 0.321160 0.919461 C\n0.500002 0.505448 0.228222 O\n0.000002 0.005445 0.728221 O\n0.000001 0.994555 0.271780 O\n0.500001 0.494552 0.771779 O\n0.708594 0.755374 0.005340 O\n0.208595 0.255370 0.505345 O\n0.291407 0.755373 0.005341 O\n0.791406 0.255370 0.505346 O\n0.208594 0.744629 0.494654 O\n0.708594 0.244625 0.994660 O\n0.791402 0.744629 0.494654 O\n0.291403 0.244625 0.994659 O\n",
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"formula_full": "Li4 Fe2 C4 O12",
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{
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"created_at": "2022-09-04T14:39:32.013225Z",
"structure_string": "Sm2 Ru4\n1.0\n0.000000 3.816843 3.816843\n3.816843 0.000000 3.816843\n3.816843 3.816843 0.000000\nSm Ru\n2 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n",
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{
"id": "mp-1191069",
"created_at": "2022-09-04T14:39:32.014334Z",
"structure_string": "W11 O12\n1.0\n0.000000 0.000000 -4.351966\n0.000000 -6.564443 0.000000\n-12.856948 3.282221 0.000000\nW O\n11 12\ndirect\n0.433996 0.231000 0.462001 W\n0.433996 0.769000 0.537999 W\n0.076757 0.135986 0.271971 W\n0.076757 0.864014 0.728029 W\n0.131050 0.671947 0.343894 W\n0.131050 0.328053 0.656106 W\n0.564662 0.330073 0.130107 W\n0.564662 0.669927 0.869893 W\n0.564662 0.199965 0.869893 W\n0.564662 0.800035 0.130107 W\n0.067938 0.000000 0.000000 W\n0.578322 0.116082 0.232164 O\n0.578322 0.883918 0.767836 O\n0.569083 0.000000 0.000000 O\n0.647954 0.500000 0.500000 O\n0.647954 0.000000 0.500000 O\n0.064278 0.277374 0.131134 O\n0.064278 0.722626 0.868866 O\n0.064278 0.146240 0.868866 O\n0.064278 0.853760 0.131134 O\n0.524125 0.620160 0.240320 O\n0.524125 0.379840 0.759680 O\n0.562813 0.500000 0.000000 O\n",
"nsites": 23,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 10.01039269118389,
"density_atomic": 0.06261906421991409,
"volume": 367.3002828535651,
"volume_molar": 9.617104367530361,
"formula_full": "W11 O12",
"formula_reduced": "W11O12",
"formula_anonymous": "A11B12",
"energy": -209.73857844999995,
"energy_per_atom": -9.119068628260868,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.67657845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.7267234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.538000Z",
"spacegroup": 35
},
{
"id": "mp-1192987",
"created_at": "2022-09-04T14:39:32.021807Z",
"structure_string": "Bi2 W4 Br16 O4\n1.0\n7.798773 0.000000 0.000000\n0.243916 9.411486 0.000000\n1.962030 0.067908 11.472330\nBi W Br O\n2 4 16 4\ndirect\n0.626422 0.334575 0.585725 Bi\n0.373578 0.665425 0.414275 Bi\n0.716392 0.885104 0.146015 W\n0.283608 0.114896 0.853985 W\n0.783694 0.104856 0.854761 W\n0.216306 0.895144 0.145239 W\n0.708845 0.621256 0.192440 Br\n0.291155 0.378744 0.807560 Br\n0.653331 0.951204 0.360200 Br\n0.346669 0.048796 0.639800 Br\n0.778858 0.830484 0.917433 Br\n0.221142 0.169516 0.082567 Br\n0.726861 0.165469 0.080065 Br\n0.273139 0.834531 0.919935 Br\n0.827003 0.037056 0.641543 Br\n0.172997 0.962944 0.358457 Br\n0.790273 0.375473 0.794936 Br\n0.209727 0.624527 0.205064 Br\n0.597521 0.630574 0.595467 Br\n0.402479 0.369426 0.404533 Br\n0.898476 0.341018 0.418088 Br\n0.101524 0.658982 0.581912 Br\n0.476407 0.893474 0.137807 O\n0.523593 0.106526 0.862193 O\n0.040374 0.107650 0.857940 O\n0.959626 0.892350 0.142060 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Bi",
"W",
"Br",
"O"
],
"chemical_system": "Bi-Br-O-W",
"density": 4.921751749433483,
"density_atomic": 0.030877152095022137,
"volume": 842.0465695795692,
"volume_molar": 19.503549878781925,
"formula_full": "Bi2 W4 Br16 O4",
"formula_reduced": "BiW2(Br4O)2",
"formula_anonymous": "AB2C2D8",
"energy": -136.93416042,
"energy_per_atom": -5.266698477692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.89016042,
"band_gap": 1.8201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.777000Z",
"spacegroup": 2
}
]
}