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{
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"results": [
{
"id": "mp-1178131",
"created_at": "2022-09-04T14:39:44.919183Z",
"structure_string": "Li8 Cu12 F44\n1.0\n17.534074 0.000000 5.096015\n0.000000 7.336444 0.000000\n-2.115238 0.000000 5.889413\nLi Cu F\n8 12 44\ndirect\n0.072446 0.750000 0.143722 Li\n0.125726 0.250000 0.241525 Li\n0.373224 0.750000 0.759167 Li\n0.426916 0.250000 0.861022 Li\n0.573084 0.750000 0.138978 Li\n0.626776 0.250000 0.240833 Li\n0.874274 0.750000 0.758475 Li\n0.927554 0.250000 0.856278 Li\n0.061041 0.501063 0.678622 Cu\n0.061041 0.998937 0.678622 Cu\n0.249238 0.500258 0.513008 Cu\n0.249238 0.999742 0.513008 Cu\n0.436532 0.497777 0.333534 Cu\n0.436532 0.002223 0.333534 Cu\n0.563468 0.997777 0.666466 Cu\n0.563468 0.502223 0.666466 Cu\n0.750762 0.000258 0.486992 Cu\n0.750762 0.499742 0.486992 Cu\n0.938959 0.001063 0.321378 Cu\n0.938959 0.498937 0.321378 Cu\n0.032196 0.250000 0.747200 F\n0.074503 0.958246 0.971267 F\n0.074503 0.541754 0.971267 F\n0.078217 0.750000 0.599168 F\n0.047236 0.050569 0.367846 F\n0.047236 0.449431 0.367846 F\n0.162309 0.050928 0.662671 F\n0.162309 0.449072 0.662671 F\n0.220856 0.750000 0.469178 F\n0.198539 0.056106 0.263404 F\n0.198539 0.443894 0.263404 F\n0.276796 0.250000 0.557836 F\n0.300426 0.556844 0.761171 F\n0.300426 0.943156 0.761171 F\n0.336668 0.556206 0.365809 F\n0.336668 0.943794 0.365809 F\n0.455958 0.556165 0.640723 F\n0.455958 0.943835 0.640723 F\n0.416958 0.250000 0.425973 F\n0.421262 0.047055 0.043339 F\n0.421262 0.452945 0.043339 F\n0.466023 0.750000 0.256001 F\n0.533977 0.250000 0.743999 F\n0.578738 0.547055 0.956661 F\n0.578738 0.952945 0.956661 F\n0.583042 0.750000 0.574027 F\n0.544042 0.056165 0.359277 F\n0.544042 0.443835 0.359277 F\n0.663331 0.056206 0.634191 F\n0.663331 0.443794 0.634191 F\n0.699574 0.056844 0.238829 F\n0.699574 0.443156 0.238829 F\n0.723204 0.750000 0.442164 F\n0.801461 0.556106 0.736596 F\n0.801461 0.943894 0.736596 F\n0.779144 0.250000 0.530822 F\n0.837691 0.550928 0.337329 F\n0.837691 0.949072 0.337329 F\n0.952764 0.550569 0.632154 F\n0.952764 0.949431 0.632154 F\n0.921783 0.250000 0.400832 F\n0.925497 0.041754 0.028733 F\n0.925497 0.458246 0.028733 F\n0.967804 0.750000 0.252800 F\n",
"nsites": 64,
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"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.2826644527576407,
"density_atomic": 0.07649257939533029,
"volume": 836.6824665335716,
"volume_molar": 7.872843101389309,
"formula_full": "Li8 Cu12 F44",
"formula_reduced": "Li2Cu3F11",
"formula_anonymous": "A2B3C11",
"energy": -277.09017891,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.946000Z",
"spacegroup": 11
},
{
"id": "mp-20003",
"created_at": "2022-09-04T14:39:40.181979Z",
"structure_string": "Ce1 Al8 Cu4\n1.0\n-4.439748 4.439748 2.564574\n4.439748 -4.439748 2.564574\n4.439748 4.439748 -2.564574\nCe Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.347926 0.000000 0.347926 Al\n0.000000 0.347926 0.347926 Al\n0.000000 0.652074 0.652074 Al\n0.652074 0.000000 0.652074 Al\n0.279882 0.500000 0.779882 Al\n0.500000 0.279882 0.779882 Al\n0.500000 0.720118 0.220118 Al\n0.720118 0.500000 0.220118 Al\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Al",
"Cu"
],
"chemical_system": "Al-Ce-Cu",
"density": 5.010666403363982,
"density_atomic": 0.0642911931086595,
"volume": 202.20498907258585,
"volume_molar": 9.3669762043798,
"formula_full": "Ce1 Al8 Cu4",
"formula_reduced": "Ce(Al2Cu)4",
"formula_anonymous": "AB4C8",
"energy": -56.28350438,
"energy_per_atom": -4.3295003369230765,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.829000Z",
"spacegroup": 139
},
{
"id": "mp-38292",
"created_at": "2022-09-04T14:41:25.164291Z",
"structure_string": "Sm2 Bi4 Te8\n1.0\n-4.927845 4.927845 4.698541\n4.927845 -4.927845 4.698541\n4.927845 4.927845 -4.698541\nSm Bi Te\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.250000 0.750000 0.500000 Sm\n0.125000 0.531459 0.906459 Bi\n0.468541 0.375000 0.593541 Bi\n0.625000 0.218541 0.093541 Bi\n0.781459 0.875000 0.406459 Bi\n0.881819 0.631998 0.124354 Te\n0.881998 0.631819 0.624354 Te\n0.007466 0.257644 0.375646 Te\n0.368002 0.492356 0.249821 Te\n0.242534 0.118181 0.750179 Te\n0.368181 0.992534 0.250179 Te\n0.507644 0.757466 0.875646 Te\n0.742356 0.118002 0.749821 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sm",
"Bi",
"Te"
],
"chemical_system": "Bi-Sm-Te",
"density": 7.8496637858724245,
"density_atomic": 0.030675450197561824,
"volume": 456.39101984924616,
"volume_molar": 19.631792593800817,
"formula_full": "Sm2 Bi4 Te8",
"formula_reduced": "Sm(BiTe2)2",
"formula_anonymous": "AB2C4",
"energy": -60.612504650000005,
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"updated_at": "2021-11-28T01:35:18.936000Z",
"spacegroup": 122
},
{
"id": "mp-1104013",
"created_at": "2022-09-04T14:41:05.970829Z",
"structure_string": "Dy3 Ga9 Pd2\n1.0\n4.309921 0.000000 0.000000\n2.154960 -6.312190 4.749163\n2.154960 -6.312190 -4.749163\nDy Ga Pd\n3 9 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.199178 0.800822 0.800822 Dy\n0.800822 0.199178 0.199178 Dy\n0.361572 0.355961 0.920895 Ga\n0.638428 0.644039 0.079105 Ga\n0.361572 0.920895 0.355961 Ga\n0.638428 0.079105 0.644039 Ga\n0.155792 0.477740 0.210675 Ga\n0.844208 0.522260 0.789325 Ga\n0.155792 0.210675 0.477740 Ga\n0.844208 0.789325 0.522260 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.816681 0.183319 Pd\n0.000000 0.183319 0.816681 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Pd"
],
"chemical_system": "Dy-Ga-Pd",
"density": 8.532979265260355,
"density_atomic": 0.05417907571990176,
"volume": 258.4023410140483,
"volume_molar": 11.115251930715143,
"formula_full": "Dy3 Ga9 Pd2",
"formula_reduced": "Dy3Ga9Pd2",
"formula_anonymous": "A2B3C9",
"energy": -60.612357040000006,
"energy_per_atom": -4.329454074285715,
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"updated_at": "2021-11-28T01:35:01.256000Z",
"spacegroup": 71
},
{
"id": "mp-698419",
"created_at": "2022-09-04T14:40:52.625256Z",
"structure_string": "Zn4 H24 C8 N8 Cl16\n1.0\n13.144778 0.000000 0.000000\n0.000000 7.536068 0.000000\n0.000000 1.481873 13.567945\nZn H C N Cl\n4 24 8 8 16\ndirect\n0.586431 0.737794 0.293602 Zn\n0.086431 0.262206 0.206398 Zn\n0.413569 0.262206 0.706398 Zn\n0.913569 0.737794 0.793602 Zn\n0.120672 0.525254 0.542368 H\n0.620672 0.474746 0.957632 H\n0.879328 0.474746 0.457632 H\n0.379328 0.525254 0.042368 H\n0.357045 0.790926 0.374193 H\n0.857045 0.209074 0.125807 H\n0.642955 0.209074 0.625807 H\n0.142955 0.790926 0.874193 H\n0.961524 0.849347 0.121596 H\n0.461524 0.150653 0.378404 H\n0.038476 0.150653 0.878404 H\n0.538476 0.849347 0.621596 H\n0.593660 0.705620 0.540325 H\n0.093660 0.294380 0.959675 H\n0.406340 0.294380 0.459675 H\n0.906340 0.705620 0.040325 H\n0.826419 0.857527 0.093239 H\n0.326419 0.142473 0.406761 H\n0.173581 0.142473 0.906761 H\n0.673581 0.857527 0.593239 H\n0.876519 0.675269 0.169865 H\n0.376519 0.324731 0.330135 H\n0.123481 0.324731 0.830135 H\n0.623481 0.675269 0.669865 H\n0.865542 0.594083 0.408994 C\n0.365542 0.405917 0.091006 C\n0.134458 0.405917 0.591006 C\n0.634458 0.594083 0.908994 C\n0.893187 0.772800 0.106369 C\n0.393187 0.227200 0.393631 C\n0.106813 0.227200 0.893631 C\n0.606813 0.772800 0.606369 C\n0.061827 0.946393 0.374254 N\n0.561827 0.053607 0.125746 N\n0.938173 0.053607 0.625746 N\n0.438173 0.946393 0.874254 N\n0.851045 0.724643 0.357321 N\n0.351045 0.275357 0.142679 N\n0.148955 0.275357 0.642679 N\n0.648955 0.724643 0.857321 N\n0.611696 0.651339 0.144899 Cl\n0.111696 0.348661 0.355101 Cl\n0.388304 0.348661 0.855101 Cl\n0.888304 0.651339 0.644899 Cl\n0.372970 0.785664 0.281504 Cl\n0.872970 0.214336 0.218496 Cl\n0.627030 0.214336 0.718496 Cl\n0.127030 0.785664 0.781504 Cl\n0.596566 0.495576 0.403651 Cl\n0.096566 0.504424 0.096349 Cl\n0.403434 0.504424 0.596349 Cl\n0.903434 0.495576 0.903651 Cl\n0.626956 0.992585 0.348592 Cl\n0.126956 0.007415 0.151408 Cl\n0.373044 0.007415 0.651408 Cl\n0.873044 0.992585 0.848592 Cl\n",
"nsites": 60,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Zn",
"density": 1.311112117524319,
"density_atomic": 0.04464153419911383,
"volume": 1344.0398291954546,
"volume_molar": 13.48999506410231,
"formula_full": "Zn4 H24 C8 N8 Cl16",
"formula_reduced": "ZnH6C2(NCl2)2",
"formula_anonymous": "AB2C2D4E6",
"energy": -259.76637834,
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"updated_at": "2021-11-28T01:35:12.024000Z",
"spacegroup": 14
},
{
"id": "mp-1102540",
"created_at": "2022-09-04T14:48:12.800041Z",
"structure_string": "Nd2 Ga8 Ni2\n1.0\n-4.214105 0.000000 0.000000\n0.000000 0.000000 -6.541856\n2.107053 -7.787599 0.000000\nNd Ga Ni\n2 8 2\ndirect\n0.883337 0.750000 0.766673 Nd\n0.116663 0.250000 0.233327 Nd\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.073401 0.750000 0.146803 Ga\n0.926599 0.250000 0.853197 Ga\n0.687206 0.552402 0.374413 Ga\n0.312794 0.447598 0.625587 Ga\n0.687206 0.947598 0.374413 Ga\n0.312794 0.052402 0.625587 Ga\n0.223431 0.750000 0.446862 Ni\n0.776569 0.250000 0.553138 Ni\n",
"nsites": 12,
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"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Ga-Nd-Ni",
"density": 7.453507163179254,
"density_atomic": 0.05589479050943814,
"volume": 214.6890594030178,
"volume_molar": 10.774064461308123,
"formula_full": "Nd2 Ga8 Ni2",
"formula_reduced": "NdGa4Ni",
"formula_anonymous": "ABC4",
"energy": -51.95198857999999,
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{
"id": "mp-1066856",
"created_at": "2022-09-04T14:47:05.744115Z",
"structure_string": "Ag2 O2\n1.0\n2.136546 2.513515 0.000000\n-2.136546 2.513515 0.000000\n0.000000 0.428968 5.629332\nAg O\n2 2\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.975159 0.024841 0.750000 O\n0.024841 0.975159 0.250000 O\n",
"nsites": 4,
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"volume": 60.46173247887936,
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"formula_full": "Ag2 O2",
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"updated_at": "2021-11-28T01:37:58.494000Z",
"spacegroup": 15
},
{
"id": "mp-850275",
"created_at": "2022-09-04T14:41:25.494887Z",
"structure_string": "Li3 Sb1 S4\n1.0\n6.162065 0.000000 0.000000\n0.000000 6.162065 0.000000\n0.000000 0.000000 6.162065\nLi Sb S\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Sb\n0.220343 0.220343 0.220343 S\n0.220343 0.779657 0.779657 S\n0.779657 0.220343 0.779657 S\n0.779657 0.779657 0.220343 S\n",
"nsites": 8,
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"elements": [
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"density": 1.922152707621009,
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"volume": 233.98004780368365,
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"formula_full": "Li3 Sb1 S4",
"formula_reduced": "Li3SbS4",
"formula_anonymous": "AB3C4",
"energy": -34.63229625,
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{
"id": "mp-28542",
"created_at": "2022-09-04T14:43:35.013515Z",
"structure_string": "Na6 Er2 Cl12\n1.0\n7.303099 0.000000 0.000000\n0.000000 6.910419 0.000000\n0.000000 6.805868 10.256385\nNa Er Cl\n6 2 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.924656 0.718327 0.758044 Na\n0.424656 0.281673 0.741956 Na\n0.075344 0.281673 0.241956 Na\n0.575344 0.718327 0.258044 Na\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.064369 0.099717 0.763105 Cl\n0.196970 0.753702 0.578320 Cl\n0.935631 0.900283 0.236895 Cl\n0.564369 0.900283 0.736895 Cl\n0.678098 0.623190 0.564945 Cl\n0.435631 0.099717 0.263105 Cl\n0.178098 0.376810 0.935055 Cl\n0.803030 0.246298 0.421680 Cl\n0.821902 0.623190 0.064945 Cl\n0.321902 0.376810 0.435055 Cl\n0.303030 0.753702 0.078320 Cl\n0.696970 0.246298 0.921680 Cl\n",
"nsites": 20,
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"elements": [
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"formula_full": "Na6 Er2 Cl12",
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{
"id": "mp-567917",
"created_at": "2022-09-04T14:46:18.884644Z",
"structure_string": "Tl8 Bi8 P16 Se48\n1.0\n7.749372 0.000000 0.000000\n0.000000 12.622075 0.000000\n0.000000 3.115041 23.339062\nTl Bi P Se\n8 8 16 48\ndirect\n0.582675 0.338255 0.577325 Tl\n0.417325 0.661745 0.422675 Tl\n0.917325 0.338255 0.077325 Tl\n0.082675 0.661745 0.922675 Tl\n0.095029 0.418617 0.674778 Tl\n0.595029 0.581383 0.825222 Tl\n0.904971 0.581383 0.325222 Tl\n0.404971 0.418617 0.174778 Tl\n0.154967 0.201698 0.419914 Bi\n0.846412 0.060474 0.827389 Bi\n0.653588 0.060474 0.327389 Bi\n0.654967 0.798302 0.080086 Bi\n0.345033 0.201698 0.919914 Bi\n0.346412 0.939526 0.672611 Bi\n0.153588 0.939526 0.172611 Bi\n0.845033 0.798302 0.580086 Bi\n0.095427 0.399642 0.847732 P\n0.904573 0.600358 0.152268 P\n0.123111 0.666094 0.092987 P\n0.874899 0.079218 0.656310 P\n0.904250 0.859204 0.403314 P\n0.404250 0.140796 0.096686 P\n0.595427 0.600358 0.652268 P\n0.876889 0.333906 0.907013 P\n0.625101 0.079218 0.156310 P\n0.374899 0.920782 0.843690 P\n0.125101 0.920782 0.343690 P\n0.623111 0.333906 0.407013 P\n0.595750 0.859204 0.903314 P\n0.404573 0.399642 0.347732 P\n0.095750 0.140796 0.596686 P\n0.376889 0.666094 0.592987 P\n0.497550 0.729540 0.965693 Se\n0.008419 0.536570 0.790730 Se\n0.313791 0.727968 0.152231 Se\n0.501208 0.949134 0.218478 Se\n0.998792 0.949134 0.718478 Se\n0.496437 0.799560 0.533012 Se\n0.997550 0.270460 0.534307 Se\n0.688283 0.004384 0.939218 Se\n0.717027 0.208996 0.201817 Se\n0.318560 0.982919 0.400947 Se\n0.508419 0.463430 0.709270 Se\n0.282973 0.791004 0.798183 Se\n0.797657 0.819706 0.843293 Se\n0.815044 0.744710 0.190671 Se\n0.728659 0.463602 0.448581 Se\n0.818560 0.017081 0.099053 Se\n0.782973 0.208996 0.701817 Se\n0.811717 0.004384 0.439218 Se\n0.217027 0.791004 0.298183 Se\n0.188283 0.995616 0.560782 Se\n0.681440 0.017081 0.599053 Se\n0.302657 0.431715 0.908860 Se\n0.197343 0.431715 0.408860 Se\n0.697343 0.568285 0.091140 Se\n0.315044 0.255290 0.309329 Se\n0.202343 0.180294 0.156707 Se\n0.184956 0.255290 0.809329 Se\n0.502450 0.270460 0.034307 Se\n0.297657 0.180294 0.656707 Se\n0.684956 0.744710 0.690671 Se\n0.802657 0.568285 0.591140 Se\n0.771341 0.463602 0.948581 Se\n0.311717 0.995616 0.060782 Se\n0.498792 0.050866 0.781522 Se\n0.001208 0.050866 0.281522 Se\n0.491581 0.536570 0.290730 Se\n0.003563 0.799560 0.033012 Se\n0.702343 0.819706 0.343293 Se\n0.991581 0.463430 0.209270 Se\n0.503563 0.200440 0.466988 Se\n0.996437 0.200440 0.966988 Se\n0.186209 0.727968 0.652231 Se\n0.813791 0.272032 0.347769 Se\n0.271341 0.536398 0.551419 Se\n0.002450 0.729540 0.465693 Se\n0.686209 0.272032 0.847769 Se\n0.181440 0.982919 0.900947 Se\n0.228659 0.536398 0.051419 Se\n",
"nsites": 80,
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"elements": [
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"P",
"Se"
],
"chemical_system": "Bi-P-Se-Tl",
"density": 5.522773430465349,
"density_atomic": 0.035043649153294706,
"volume": 2282.8672793192436,
"volume_molar": 17.1846851155734,
"formula_full": "Tl8 Bi8 P16 Se48",
"formula_reduced": "TlBi(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -346.32142247,
"energy_per_atom": -4.3290177808750006,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -323.66542246999995,
"band_gap": 1.4469000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.532000Z",
"spacegroup": 14
},
{
"id": "mp-1179889",
"created_at": "2022-09-04T14:46:58.647785Z",
"structure_string": "Na1 Co1 Cu3 Se4\n1.0\n5.826290 0.000000 0.000000\n0.000000 5.826290 0.000000\n0.000000 0.000000 5.826290\nNa Co Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.230673 0.230673 0.230673 Se\n0.769327 0.769327 0.230673 Se\n0.230673 0.769327 0.769327 Se\n0.769327 0.230673 0.769327 Se\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Co-Cu-Na-Se",
"density": 4.940218760041914,
"density_atomic": 0.04550574373100456,
"volume": 197.77723122604422,
"volume_molar": 13.233803617403396,
"formula_full": "Na1 Co1 Cu3 Se4",
"formula_reduced": "NaCoCu3Se4",
"formula_anonymous": "ABC3D4",
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"updated_at": "2021-11-28T01:37:48.893000Z",
"spacegroup": 215
},
{
"id": "mp-760786",
"created_at": "2022-09-04T14:40:14.475180Z",
"structure_string": "Li4 Cu6 F22\n1.0\n8.779221 0.000000 2.519018\n0.000000 7.295839 0.000000\n-2.080112 0.000000 5.842279\nLi Cu F\n4 6 22\ndirect\n0.141184 0.750000 0.152516 Li\n0.244189 0.250000 0.239965 Li\n0.739967 0.750000 0.763894 Li\n0.839859 0.250000 0.869327 Li\n0.117510 0.500925 0.682855 Cu\n0.117510 0.999075 0.682855 Cu\n0.492916 0.500156 0.518512 Cu\n0.492916 0.999844 0.518512 Cu\n0.868822 0.498563 0.341843 Cu\n0.868822 0.001437 0.341843 Cu\n0.056762 0.250000 0.758129 F\n0.146606 0.956907 0.976510 F\n0.146606 0.543093 0.976510 F\n0.154362 0.750000 0.589914 F\n0.084733 0.056768 0.372336 F\n0.084733 0.443232 0.372336 F\n0.318563 0.055794 0.666931 F\n0.318563 0.444206 0.666931 F\n0.433751 0.750000 0.470644 F\n0.393551 0.057863 0.264763 F\n0.393551 0.442137 0.264763 F\n0.550992 0.250000 0.567106 F\n0.592308 0.557654 0.770505 F\n0.592308 0.942346 0.770505 F\n0.668424 0.558925 0.372683 F\n0.668424 0.941075 0.372683 F\n0.902089 0.555288 0.652125 F\n0.902089 0.944712 0.652125 F\n0.828357 0.250000 0.433530 F\n0.836266 0.045848 0.049769 F\n0.836266 0.454152 0.049769 F\n0.928381 0.750000 0.262659 F\n",
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"updated_at": "2021-11-28T01:34:46.068000Z",
"spacegroup": 6
}
]
}