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{
"id": "mp-753416",
"created_at": "2022-09-04T14:46:06.328086Z",
"structure_string": "Li2 Cu2 B2 O6\n1.0\n5.190754 0.000000 0.000000\n-2.547716 4.542462 0.000000\n-2.311318 -1.412693 4.856409\nLi Cu B O\n2 2 2 6\ndirect\n0.449738 0.384838 0.692319 Li\n0.550262 0.615162 0.307681 Li\n0.163618 0.773517 0.748218 Cu\n0.836382 0.226483 0.251782 Cu\n0.817385 0.079792 0.747046 B\n0.182615 0.920208 0.252954 B\n0.023481 0.305733 0.663666 O\n0.639161 0.143676 0.845151 O\n0.765342 0.794788 0.715531 O\n0.234658 0.205212 0.284469 O\n0.360839 0.856324 0.154849 O\n0.976519 0.694267 0.336334 O\n",
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"volume": 114.50831010940962,
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"formula_full": "Li2 Cu2 B2 O6",
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"spacegroup": 2
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{
"id": "mp-753417",
"created_at": "2022-09-04T14:41:23.634648Z",
"structure_string": "Zr14 V2 O32\n1.0\n-7.255371 0.000010 -0.001065\n3.626920 3.477180 -5.231159\n-3.628527 -11.039075 -5.645386\nZr V O\n14 2 32\ndirect\n0.610994 0.366260 0.394136 Zr\n0.610985 0.866266 0.894150 Zr\n0.873672 0.631103 0.133536 Zr\n0.873761 0.131108 0.633564 Zr\n0.125456 0.375024 0.373915 Zr\n0.125487 0.875090 0.873924 Zr\n0.125385 0.877810 0.367454 Zr\n0.125390 0.377831 0.867446 Zr\n0.635047 0.877753 0.367454 Zr\n0.635070 0.377789 0.867434 Zr\n0.880706 0.127531 0.121072 Zr\n0.880776 0.627567 0.621072 Zr\n0.375843 0.127549 0.121103 Zr\n0.375809 0.627510 0.621102 Zr\n0.356690 0.088895 0.625656 V\n0.356529 0.588842 0.125695 V\n0.422972 0.012276 0.416278 O\n0.422991 0.512321 0.916262 O\n0.306745 0.647745 0.284326 O\n0.306759 0.147743 0.784288 O\n0.528727 0.870794 0.063477 O\n0.528724 0.370792 0.563447 O\n0.920788 0.019308 0.427710 O\n0.920758 0.519352 0.927767 O\n0.788042 0.628592 0.302377 O\n0.788057 0.128607 0.802395 O\n0.687303 0.277365 0.152737 O\n0.687311 0.777354 0.652751 O\n0.053526 0.899007 0.041938 O\n0.053548 0.398934 0.541890 O\n0.173915 0.273101 0.175209 O\n0.173971 0.773065 0.675162 O\n0.824444 0.233663 0.326721 O\n0.824467 0.733684 0.826737 O\n0.332495 0.233696 0.326723 O\n0.332466 0.733697 0.826741 O\n0.167518 0.866032 0.204483 O\n0.167493 0.366045 0.704497 O\n0.744052 0.866060 0.204473 O\n0.744102 0.366093 0.704479 O\n0.098986 0.494221 0.082138 O\n0.099082 0.994243 0.582141 O\n0.562969 0.494326 0.082189 O\n0.563099 0.994272 0.582121 O\n0.948639 0.605927 0.452423 O\n0.948638 0.105925 0.952443 O\n0.454918 0.605909 0.452468 O\n0.454907 0.105937 0.952495 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "O-V-Zr",
"density": 5.593004422410468,
"density_atomic": 0.08549600459532081,
"volume": 561.4297443161108,
"volume_molar": 7.043768639838395,
"formula_full": "Zr14 V2 O32",
"formula_reduced": "Zr7VO16",
"formula_anonymous": "AB7C16",
"energy": -468.43072363,
"energy_per_atom": -9.758973408958333,
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"updated_at": "2021-11-28T01:35:15.367000Z",
"spacegroup": 8
},
{
"id": "mp-753418",
"created_at": "2022-09-04T14:44:56.014528Z",
"structure_string": "Sr2 Nd4 O8\n1.0\n0.000000 5.093930 5.093930\n5.093930 0.000000 5.093930\n5.093930 5.093930 0.000000\nSr Nd O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.125000 0.125000 0.625000 Nd\n0.625000 0.125000 0.125000 Nd\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.125000 Nd\n0.889634 0.889634 0.889634 O\n0.889634 0.331099 0.889634 O\n0.331099 0.889634 0.889634 O\n0.360366 0.360366 0.918901 O\n0.889634 0.889634 0.331099 O\n0.918901 0.360366 0.360366 O\n0.360366 0.918901 0.360366 O\n0.360366 0.360366 0.360366 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Nd",
"O"
],
"chemical_system": "Nd-O-Sr",
"density": 5.528955912714195,
"density_atomic": 0.05295892026203476,
"volume": 264.35584280664295,
"volume_molar": 11.371343543643126,
"formula_full": "Sr2 Nd4 O8",
"formula_reduced": "SrNd2O4",
"formula_anonymous": "AB2C4",
"energy": -111.7048006,
"energy_per_atom": -7.978914328571428,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -106.2088006,
"band_gap": 3.6022,
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"is_magnetic": false,
"total_magnetization": 4.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.296000Z",
"spacegroup": 227
},
{
"id": "mp-753419",
"created_at": "2022-09-04T14:46:25.325943Z",
"structure_string": "Li3 Mn3 O5 F3\n1.0\n5.818403 0.000000 0.000000\n-2.690956 5.257196 0.000000\n-2.908891 -1.811771 4.910063\nLi Mn O F\n3 3 5 3\ndirect\n0.009327 0.022665 0.995538 Li\n0.241170 0.619657 0.870826 Li\n0.495995 0.230712 0.748053 Li\n0.749923 0.130077 0.381526 Mn\n0.750030 0.613668 0.388110 Mn\n0.249672 0.625413 0.375205 Mn\n0.758086 0.386723 0.596866 O\n0.302303 0.423910 0.164129 O\n0.718996 0.872518 0.577361 O\n0.780447 0.376663 0.177190 O\n0.198092 0.828624 0.584650 O\n0.258446 0.380784 0.640937 F\n0.243934 0.867626 0.105956 F\n0.743577 0.870960 0.143652 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5670396068979398,
"density_atomic": 0.09321439902066822,
"volume": 150.1913883164747,
"volume_molar": 6.460526295583072,
"formula_full": "Li3 Mn3 O5 F3",
"formula_reduced": "Li3Mn3O5F3",
"formula_anonymous": "A3B3C3D5",
"energy": -97.19493311,
"energy_per_atom": -6.942495222142857,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:32.001000Z",
"spacegroup": 1
},
{
"id": "mp-753420",
"created_at": "2022-09-04T14:47:06.170919Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n4.898829 0.000000 0.000000\n-0.050421 8.052898 0.000000\n-0.238782 -2.094724 8.486680\nLi Mn P O\n2 4 4 16\ndirect\n0.510381 0.370899 0.062928 Li\n0.495403 0.863376 0.433434 Li\n0.020909 0.014106 0.179666 Mn\n0.619873 0.468354 0.738192 Mn\n0.084120 0.526131 0.275554 Mn\n0.503179 0.971740 0.827815 Mn\n0.973466 0.243214 0.924717 P\n0.503713 0.232646 0.371541 P\n0.951075 0.780018 0.621759 P\n0.494476 0.741231 0.074832 P\n0.816053 0.085764 0.966621 O\n0.344402 0.061733 0.351244 O\n0.278190 0.199681 0.905800 O\n0.805980 0.198772 0.337029 O\n0.845199 0.280404 0.775220 O\n0.468214 0.342841 0.542830 O\n0.377881 0.338006 0.259823 O\n0.921132 0.394703 0.065186 O\n0.473465 0.568685 0.944620 O\n0.869808 0.657563 0.724061 O\n0.905005 0.700338 0.444481 O\n0.354405 0.707149 0.220552 O\n0.257822 0.834503 0.654764 O\n0.790598 0.794873 0.116353 O\n0.760327 0.938408 0.653977 O\n0.338671 0.883806 0.011524 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.0429530639426416,
"density_atomic": 0.07765886567042062,
"volume": 334.79757623994124,
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"formula_full": "Li2 Mn4 P4 O16",
"formula_reduced": "LiMn2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -205.85138771,
"energy_per_atom": -7.9173610657692315,
"energy_above_hull": null,
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"energy_uncorrected": -188.18738771,
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"updated_at": "2021-11-28T01:37:52.521000Z",
"spacegroup": 1
},
{
"id": "mp-753421",
"created_at": "2022-09-04T14:47:00.589879Z",
"structure_string": "Gd6 W1 O12\n1.0\n4.291367 -4.990767 0.000000\n4.291367 4.990767 0.000000\n-1.512786 0.000000 6.405861\nGd W O\n6 1 12\ndirect\n0.856529 0.389308 0.687468 Gd\n0.610692 0.312532 0.143471 Gd\n0.312532 0.143471 0.610692 Gd\n0.687468 0.856529 0.389308 Gd\n0.389308 0.687468 0.856529 Gd\n0.143471 0.610692 0.312532 Gd\n0.000000 0.000000 0.000000 W\n0.926494 0.032214 0.706407 O\n0.967786 0.293593 0.073506 O\n0.591478 0.177167 0.434173 O\n0.822833 0.565827 0.408522 O\n0.293593 0.073506 0.967786 O\n0.565827 0.408522 0.822833 O\n0.434173 0.591478 0.177167 O\n0.706407 0.926494 0.032214 O\n0.177167 0.434173 0.591478 O\n0.408522 0.822833 0.565827 O\n0.032214 0.706407 0.926494 O\n0.073506 0.967786 0.293593 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.06924415862175966,
"volume": 274.39137651720034,
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"formula_full": "Gd6 W1 O12",
"formula_reduced": "Gd6WO12",
"formula_anonymous": "AB6C12",
"energy": -225.52643217,
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"updated_at": "2021-11-28T01:37:50.342000Z",
"spacegroup": 148
},
{
"id": "mp-753422",
"created_at": "2022-09-04T14:42:08.340189Z",
"structure_string": "Ba5 In5 O12\n1.0\n-5.993612 0.000000 0.000000\n-0.178932 -7.362903 0.000000\n2.864678 2.950590 8.848231\nBa In O\n5 5 12\ndirect\n0.891930 0.098959 0.800306 Ba\n0.108070 0.901041 0.199694 Ba\n0.500000 0.500000 0.000000 Ba\n0.700735 0.276332 0.395768 Ba\n0.299265 0.723668 0.604232 Ba\n0.500000 0.000000 0.000000 In\n0.679643 0.770509 0.392748 In\n0.908376 0.584062 0.790554 In\n0.091624 0.415938 0.209446 In\n0.320357 0.229491 0.607252 In\n0.389183 0.101127 0.800892 O\n0.610817 0.898873 0.199108 O\n0.989533 0.676699 0.338915 O\n0.500000 0.000000 0.500000 O\n0.817535 0.183402 0.085582 O\n0.182465 0.816598 0.914418 O\n0.453230 0.517046 0.269330 O\n0.181802 0.274073 0.385934 O\n0.010467 0.323301 0.661085 O\n0.000000 0.500000 0.000000 O\n0.818198 0.725927 0.614066 O\n0.546770 0.482954 0.730670 O\n",
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"elements": [
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"In",
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"volume": 390.4758297654795,
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"formula_full": "Ba5 In5 O12",
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"formula_anonymous": "A5B5C12",
"energy": -134.05044257,
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"spacegroup": 2
},
{
"id": "mp-753423",
"created_at": "2022-09-04T14:46:54.165450Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n5.402131 0.000000 0.000000\n0.000000 8.005038 0.000000\n0.000000 2.055462 8.378110\nLi Mn P O\n2 4 4 16\ndirect\n0.825435 0.638735 0.383150 Li\n0.174565 0.638735 0.883150 Li\n0.824951 0.047941 0.054609 Mn\n0.336634 0.506596 0.264117 Mn\n0.175049 0.047941 0.554609 Mn\n0.663366 0.506596 0.764117 Mn\n0.676180 0.747970 0.011832 P\n0.839988 0.256092 0.335159 P\n0.323820 0.747970 0.511832 P\n0.160012 0.256092 0.835159 P\n0.169960 0.116226 0.994797 O\n0.407428 0.681954 0.044922 O\n0.734416 0.182506 0.197147 O\n0.791326 0.784681 0.167582 O\n0.117683 0.299197 0.307269 O\n0.685886 0.416819 0.342839 O\n0.830040 0.116226 0.494797 O\n0.175925 0.619770 0.440050 O\n0.302994 0.932686 0.398156 O\n0.592572 0.681954 0.544922 O\n0.265584 0.182506 0.697147 O\n0.208674 0.784681 0.667582 O\n0.882317 0.299197 0.807269 O\n0.314114 0.416819 0.842839 O\n0.824075 0.619770 0.940050 O\n0.697006 0.932686 0.898156 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.8119201989631244,
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"formula_full": "Li2 Mn4 P4 O16",
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"energy": -205.31880256,
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"spacegroup": 7
},
{
"id": "mp-753424",
"created_at": "2022-09-04T14:39:45.587037Z",
"structure_string": "Li3 Ti2 Ni2 O8\n1.0\n-5.935231 0.021380 0.015661\n2.948860 5.094366 0.082970\n-2.948869 -1.620501 -4.830490\nLi Ti Ni O\n3 2 2 8\ndirect\n0.499996 0.000000 0.000000 Li\n0.000000 0.000000 0.500001 Li\n0.000000 0.499999 0.000000 Li\n0.500002 0.999996 0.499996 Ti\n0.500002 0.500004 0.000004 Ti\n0.499968 0.499997 0.500003 Ni\n0.000006 0.500002 0.499998 Ni\n0.728951 0.249047 0.750956 O\n0.718021 0.713906 0.738982 O\n0.718017 0.261018 0.286100 O\n0.271586 0.244114 0.755890 O\n0.728417 0.755885 0.244110 O\n0.281988 0.738982 0.713900 O\n0.281984 0.286094 0.261019 O\n0.271053 0.750954 0.249043 O\n",
"nsites": 15,
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"elements": [
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"formula_full": "Li3 Ti2 Ni2 O8",
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"updated_at": "2021-11-28T01:34:43.856000Z",
"spacegroup": 12
},
{
"id": "mp-753425",
"created_at": "2022-09-04T14:41:06.230203Z",
"structure_string": "Li2 Cu2 C2 O6\n1.0\n2.651354 -3.126686 0.000000\n2.651354 3.126686 0.000000\n0.000000 0.000000 8.798207\nLi Cu C O\n2 2 2 6\ndirect\n0.250000 0.750000 0.362116 Li\n0.750000 0.250000 0.637884 Li\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.750000 0.250000 0.283797 C\n0.250000 0.750000 0.716203 C\n0.966658 0.466658 0.210372 O\n0.750000 0.250000 0.426633 O\n0.533342 0.033342 0.210372 O\n0.033342 0.533342 0.789628 O\n0.250000 0.750000 0.573367 O\n0.466658 0.966658 0.789628 O\n",
"nsites": 12,
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"elements": [
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],
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},
{
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"structure_string": "Li4 Ti3 Co3 Te2 O16\n1.0\n2.995702 5.199831 0.000000\n-2.995702 5.199831 0.000000\n0.000000 0.017298 10.114108\nLi Ti Co Te O\n4 3 3 2 16\ndirect\n0.661839 0.661839 0.910108 Li\n0.996669 0.996669 0.982410 Li\n0.006615 0.006615 0.491768 Li\n0.332505 0.332505 0.401393 Li\n0.831808 0.351481 0.218901 Ti\n0.351481 0.831808 0.218901 Ti\n0.174085 0.174085 0.724939 Ti\n0.826044 0.826044 0.201731 Co\n0.656244 0.171084 0.720579 Co\n0.171084 0.656244 0.720579 Co\n0.675016 0.675016 0.510598 Te\n0.334140 0.334140 0.986985 Te\n0.846698 0.345147 0.612131 O\n0.510339 0.510339 0.316108 O\n0.650046 0.650046 0.103727 O\n0.003482 0.003482 0.294715 O\n0.006371 0.006371 0.800639 O\n0.345147 0.846698 0.612131 O\n0.981570 0.487524 0.321253 O\n0.487524 0.981570 0.321253 O\n0.166319 0.166319 0.088429 O\n0.842758 0.842758 0.594023 O\n0.466408 0.036918 0.858355 O\n0.036918 0.466408 0.858355 O\n0.321742 0.321742 0.611221 O\n0.659999 0.164039 0.084274 O\n0.476839 0.476839 0.857814 O\n0.164039 0.659999 0.084274 O\n",
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],
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"formula_full": "Li4 Ti3 Co3 Te2 O16",
"formula_reduced": "Li4Ti3Co3(TeO8)2",
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},
{
"id": "mp-753427",
"created_at": "2022-09-04T14:48:27.498500Z",
"structure_string": "Li2 P4 W2 O16\n1.0\n7.340541 0.000000 0.000000\n0.000000 5.288860 0.000000\n0.000000 0.241129 8.034153\nLi P W O\n2 4 2 16\ndirect\n0.087467 0.377239 0.211819 Li\n0.587467 0.622761 0.788181 Li\n0.190473 0.257995 0.552815 P\n0.690473 0.742005 0.447185 P\n0.316777 0.776445 0.058411 P\n0.816777 0.223555 0.941589 P\n0.008985 0.745387 0.747263 W\n0.508985 0.254613 0.252737 W\n0.173426 0.024199 0.676501 O\n0.181549 0.490020 0.674146 O\n0.543955 0.725330 0.574720 O\n0.888270 0.748833 0.520540 O\n0.388270 0.251167 0.479460 O\n0.043955 0.274670 0.425280 O\n0.681549 0.509980 0.325854 O\n0.673426 0.975801 0.323499 O\n0.329268 0.536992 0.181893 O\n0.319572 0.011957 0.175053 O\n0.967126 0.205477 0.063240 O\n0.622312 0.252685 0.020906 O\n0.122312 0.747315 0.979094 O\n0.467126 0.794523 0.936760 O\n0.819572 0.988043 0.824947 O\n0.829268 0.463008 0.818107 O\n",
"nsites": 24,
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"elements": [
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"W",
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],
"chemical_system": "Li-O-P-W",
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"formula_full": "Li2 P4 W2 O16",
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"updated_at": "2021-11-28T01:39:12.485000Z",
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}
]
}