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{
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{
"id": "mp-1205578",
"created_at": "2022-09-04T14:48:21.809415Z",
"structure_string": "Nd2 Si2 Os4 C2\n1.0\n1.988525 -5.572516 0.000000\n1.988525 5.572516 0.000000\n0.000000 0.000000 7.214461\nNd Si Os C\n2 2 4 2\ndirect\n0.548988 0.451012 0.250000 Nd\n0.451012 0.548988 0.750000 Nd\n0.270500 0.729500 0.250000 Si\n0.729500 0.270500 0.750000 Si\n0.834089 0.165911 0.059875 Os\n0.165911 0.834089 0.940125 Os\n0.165911 0.834089 0.559875 Os\n0.834089 0.165911 0.440125 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Os",
"C"
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"density_atomic": 0.06254372374447378,
"volume": 159.88814546533257,
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"formula_full": "Nd2 Si2 Os4 C2",
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"spacegroup": 63
},
{
"id": "mp-1210558",
"created_at": "2022-09-04T14:48:21.811548Z",
"structure_string": "Nb8 Cu4 S16\n1.0\n0.000000 -3.546747 0.000000\n-8.295445 0.000000 0.000000\n0.000000 0.000000 -17.516544\nNb Cu S\n8 4 16\ndirect\n0.750000 0.873418 0.528653 Nb\n0.250000 0.126582 0.471347 Nb\n0.250000 0.626582 0.028653 Nb\n0.750000 0.373418 0.971347 Nb\n0.750000 0.560150 0.398954 Nb\n0.250000 0.439850 0.601046 Nb\n0.250000 0.939850 0.898954 Nb\n0.750000 0.060150 0.101046 Nb\n0.750000 0.689019 0.781459 Cu\n0.250000 0.310981 0.218541 Cu\n0.250000 0.810981 0.281459 Cu\n0.750000 0.189019 0.718541 Cu\n0.750000 0.640447 0.642880 S\n0.250000 0.359553 0.357120 S\n0.250000 0.859553 0.142880 S\n0.750000 0.140447 0.857120 S\n0.750000 0.654825 0.276924 S\n0.250000 0.345175 0.723076 S\n0.250000 0.845175 0.776924 S\n0.750000 0.154825 0.223076 S\n0.750000 0.991535 0.396349 S\n0.250000 0.008465 0.603651 S\n0.250000 0.508465 0.896349 S\n0.750000 0.491535 0.103651 S\n0.750000 0.837637 0.990178 S\n0.250000 0.162363 0.009822 S\n0.250000 0.662363 0.490178 S\n0.750000 0.337637 0.509822 S\n",
"nsites": 28,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-Nb-S",
"density": 4.866809285268724,
"density_atomic": 0.05433000046042251,
"volume": 515.3690366779402,
"volume_molar": 11.08437457935771,
"formula_full": "Nb8 Cu4 S16",
"formula_reduced": "Nb2CuS4",
"formula_anonymous": "AB2C4",
"energy": -189.71972459,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.479000Z",
"spacegroup": 62
},
{
"id": "mp-1234827",
"created_at": "2022-09-04T14:48:21.812001Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.366577 -0.145399 -0.104644\n4.272931 -7.601906 -0.045901\n4.274826 -2.588789 -7.254128\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.731099 0.122124 0.398878 Mg\n0.048313 0.642107 0.647626 Mn\n0.443609 0.848479 0.857217 Mn\n0.954834 0.359071 0.342077 Mn\n0.558133 0.146691 0.139336 V\n0.006911 0.997125 0.992513 Cr\n0.490037 0.508858 0.506339 Cr\n0.266866 0.242339 0.552337 P\n0.222778 0.951720 0.258127 P\n0.253826 0.555473 0.941544 P\n0.747435 0.447988 0.054192 P\n0.740986 0.043229 0.763909 P\n0.773457 0.744981 0.435998 P\n0.014504 0.084446 0.333809 O\n0.060021 0.535041 0.085351 O\n0.087472 0.291282 0.514949 O\n0.243164 0.083379 0.751576 O\n0.459435 0.178033 0.397879 O\n0.293285 0.396522 0.569710 O\n0.206857 0.930563 0.099818 O\n0.287858 0.753159 0.398507 O\n0.566582 0.601686 0.005025 O\n0.295181 0.565179 0.744159 O\n0.773564 0.236066 0.089240 O\n0.559846 0.982689 0.869329 O\n0.369898 0.044139 0.194919 O\n0.234838 0.758628 0.915841 O\n0.703828 0.424253 0.261809 O\n0.430241 0.398291 0.000381 O\n0.689122 0.232065 0.597276 O\n0.776918 0.084874 0.896776 O\n0.695423 0.606494 0.452645 O\n0.640693 0.848573 0.580615 O\n0.780965 0.908994 0.235823 O\n0.980586 0.656332 0.437956 O\n0.937956 0.469952 0.909771 O\n0.923473 0.897745 0.688172 O\n",
"nsites": 37,
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"elements": [
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"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.345086105368852,
"density_atomic": 0.08155869655239258,
"volume": 453.6610020027911,
"volume_molar": 7.383811922657973,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.24679697,
"energy_per_atom": -8.16883235054054,
"energy_above_hull": null,
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"energy_uncorrected": -275.05679697,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.087000Z",
"spacegroup": 1
},
{
"id": "mp-1078584",
"created_at": "2022-09-04T14:48:24.981721Z",
"structure_string": "Mn6 Ga2\n1.0\n2.570869 -4.452875 0.000000\n2.570869 4.452875 0.000000\n0.000000 0.000000 4.186445\nMn Ga\n6 2\ndirect\n0.842021 0.157979 0.250000 Mn\n0.842021 0.684041 0.250000 Mn\n0.315959 0.157979 0.250000 Mn\n0.157979 0.842021 0.750000 Mn\n0.157979 0.315959 0.750000 Mn\n0.684041 0.842021 0.750000 Mn\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n",
"nsites": 8,
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"elements": [
"Mn",
"Ga"
],
"chemical_system": "Ga-Mn",
"density": 8.126337808243669,
"density_atomic": 0.08346303055414259,
"volume": 95.85082097888105,
"volume_molar": 7.215339198704783,
"formula_full": "Mn6 Ga2",
"formula_reduced": "Mn3Ga",
"formula_anonymous": "AB3",
"energy": -60.81038516,
"energy_per_atom": -7.601298145,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"total_magnetization": 7.7642089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:28.925000Z",
"spacegroup": 194
},
{
"id": "mp-1246174",
"created_at": "2022-09-04T14:48:21.787270Z",
"structure_string": "Na24 Sc8 N16\n1.0\n9.718016 0.000000 0.000000\n6.478678 9.162234 0.000000\n-6.478678 4.581117 7.934727\nNa Sc N\n24 8 16\ndirect\n0.205721 0.055232 0.972941 Na\n0.794279 0.760952 0.527059 Na\n0.794279 0.444768 0.767220 Na\n0.205721 0.739048 0.732780 Na\n0.259838 0.767220 0.288011 Na\n0.740162 0.732780 0.028173 Na\n0.259838 0.972941 0.471827 Na\n0.740162 0.527059 0.211989 Na\n0.683816 0.028173 0.739048 Na\n0.683816 0.288011 0.444768 Na\n0.316184 0.211989 0.760952 Na\n0.316184 0.471827 0.055232 Na\n0.794279 0.944768 0.027059 Na\n0.205721 0.239048 0.472941 Na\n0.205721 0.555232 0.232780 Na\n0.794279 0.260952 0.267220 Na\n0.740162 0.232780 0.711989 Na\n0.259838 0.267220 0.971827 Na\n0.740162 0.027059 0.528173 Na\n0.259838 0.472941 0.788011 Na\n0.316184 0.971827 0.260952 Na\n0.316184 0.711989 0.555232 Na\n0.683816 0.788011 0.239048 Na\n0.683816 0.528173 0.944768 Na\n0.221636 0.000000 0.721636 Sc\n0.778364 0.721636 0.778364 Sc\n0.778364 0.500000 0.500000 Sc\n0.221636 0.778364 0.000000 Sc\n0.778364 0.000000 0.278364 Sc\n0.221636 0.278364 0.221636 Sc\n0.221636 0.500000 0.500000 Sc\n0.778364 0.221636 0.000000 Sc\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.944572 0.750000 N\n0.500000 0.555428 0.250000 N\n0.000000 0.250000 0.694572 N\n0.000000 0.750000 0.805428 N\n0.610856 0.694572 0.555428 N\n0.389144 0.805428 0.944572 N\n0.500000 0.055428 0.250000 N\n0.500000 0.444572 0.750000 N\n0.000000 0.750000 0.305428 N\n0.000000 0.250000 0.194572 N\n0.389144 0.305428 0.444572 N\n0.610856 0.194572 0.055428 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Sc",
"N"
],
"chemical_system": "N-Na-Sc",
"density": 2.6688777696849195,
"density_atomic": 0.06794073786520922,
"volume": 706.4980674073547,
"volume_molar": 8.86381418457304,
"formula_full": "Na24 Sc8 N16",
"formula_reduced": "Na3ScN2",
"formula_anonymous": "AB2C3",
"energy": -241.67475314,
"energy_per_atom": -5.034890690416667,
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"updated_at": "2021-11-28T01:38:54.831000Z",
"spacegroup": 206
},
{
"id": "mp-569897",
"created_at": "2022-09-04T14:48:21.796084Z",
"structure_string": "Cs4 B24 Br24\n1.0\n16.450640 -5.074581 0.000000\n16.450640 5.074581 0.000000\n14.885268 0.000000 8.648914\nCs B Br\n4 24 24\ndirect\n0.373386 0.373386 0.373386 Cs\n0.791521 0.791521 0.791521 Cs\n0.208479 0.208479 0.208479 Cs\n0.626614 0.626614 0.626614 Cs\n0.917400 0.118650 0.047810 B\n0.815322 0.138942 0.025774 B\n0.676826 0.446141 0.357150 B\n0.138942 0.025774 0.815322 B\n0.642850 0.323174 0.553859 B\n0.082600 0.881350 0.952190 B\n0.323174 0.553859 0.642850 B\n0.501565 0.556272 0.358631 B\n0.025774 0.815322 0.138942 B\n0.357150 0.676826 0.446141 B\n0.553859 0.642850 0.323174 B\n0.974226 0.184678 0.861058 B\n0.184678 0.861058 0.974226 B\n0.952190 0.082600 0.881350 B\n0.047810 0.917400 0.118650 B\n0.861058 0.974226 0.184678 B\n0.881350 0.952190 0.082600 B\n0.443728 0.641369 0.498435 B\n0.556272 0.358631 0.501565 B\n0.446141 0.357150 0.676826 B\n0.498435 0.443728 0.641369 B\n0.358631 0.501565 0.556272 B\n0.118650 0.047810 0.917400 B\n0.641369 0.498435 0.443728 B\n0.804494 0.497534 0.377918 Br\n0.377918 0.804494 0.497534 Br\n0.054883 0.601250 0.298587 Br\n0.177513 0.743940 0.898405 Br\n0.808957 0.121925 0.614796 Br\n0.743940 0.898405 0.177513 Br\n0.497534 0.377918 0.804494 Br\n0.878075 0.385204 0.191043 Br\n0.701413 0.945117 0.398750 Br\n0.256060 0.101595 0.822487 Br\n0.398750 0.701413 0.945117 Br\n0.502466 0.622082 0.195506 Br\n0.191043 0.878075 0.385204 Br\n0.101595 0.822487 0.256060 Br\n0.121925 0.614796 0.808957 Br\n0.614796 0.808957 0.121925 Br\n0.898405 0.177513 0.743940 Br\n0.822487 0.256060 0.101595 Br\n0.195506 0.502466 0.622082 Br\n0.298587 0.054883 0.601250 Br\n0.622082 0.195506 0.502466 Br\n0.945117 0.398750 0.701413 Br\n0.385204 0.191043 0.878075 Br\n0.601250 0.298587 0.054883 Br\n",
"nsites": 52,
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"elements": [
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"Br"
],
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"density_atomic": 0.036010469330074006,
"volume": 1444.024500857377,
"volume_molar": 16.72330539433051,
"formula_full": "Cs4 B24 Br24",
"formula_reduced": "Cs(BBr)6",
"formula_anonymous": "AB6C6",
"energy": -252.71264319,
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"updated_at": "2021-11-28T01:39:06.458000Z",
"spacegroup": 148
},
{
"id": "mp-863394",
"created_at": "2022-09-04T14:48:21.820680Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.877624 8.431031 0.000000\n-4.877624 8.431031 0.000000\n0.000000 0.062016 14.312132\nLi V P O\n6 6 16 58\ndirect\n0.907410 0.326152 0.441107 Li\n0.766811 0.327737 0.941609 Li\n0.326152 0.907410 0.941107 Li\n0.327737 0.766811 0.441609 Li\n0.984658 0.959841 0.996639 Li\n0.959841 0.984658 0.496639 Li\n0.564147 0.434977 0.747863 V\n0.434977 0.564147 0.247863 V\n0.566961 0.997087 0.253333 V\n0.440447 0.002638 0.748282 V\n0.997087 0.566961 0.753333 V\n0.002638 0.440447 0.248282 V\n0.915701 0.783279 0.160291 P\n0.783279 0.915701 0.660291 P\n0.914450 0.312621 0.656150 P\n0.664345 0.665156 0.868456 P\n0.665156 0.664345 0.368456 P\n0.776356 0.314775 0.157110 P\n0.694072 0.220350 0.337122 P\n0.312621 0.914450 0.156150 P\n0.696542 0.084936 0.843383 P\n0.314775 0.776356 0.657110 P\n0.220350 0.694072 0.837122 P\n0.329317 0.337589 0.634406 P\n0.337589 0.329317 0.134406 P\n0.084936 0.696542 0.343383 P\n0.219670 0.085548 0.337102 P\n0.085548 0.219670 0.837102 P\n0.008581 0.791953 0.427431 O\n0.915091 0.740427 0.671430 O\n0.791953 0.008581 0.927431 O\n0.740427 0.915091 0.171430 O\n0.921279 0.619913 0.173108 O\n0.811620 0.665979 0.823276 O\n0.913501 0.469777 0.673498 O\n0.990960 0.209431 0.915949 O\n0.914779 0.348520 0.172413 O\n0.665979 0.811620 0.323276 O\n0.619913 0.921279 0.673108 O\n0.814713 0.514423 0.327873 O\n0.663770 0.658432 0.972321 O\n0.658432 0.663770 0.472321 O\n0.669160 0.513137 0.826283 O\n0.469777 0.913501 0.173498 O\n0.514423 0.814713 0.827873 O\n0.742675 0.342785 0.672307 O\n0.791141 0.197665 0.240159 O\n0.798280 0.206662 0.416961 O\n0.785136 0.240342 0.065311 O\n0.618473 0.472586 0.174237 O\n0.513137 0.669160 0.326283 O\n0.653109 0.262544 0.837117 O\n0.472586 0.618473 0.674237 O\n0.348520 0.914779 0.672413 O\n0.799577 0.004125 0.750730 O\n0.798766 0.992656 0.575400 O\n0.209431 0.990960 0.415949 O\n0.655024 0.084454 0.335107 O\n0.538723 0.381052 0.327186 O\n0.342785 0.742675 0.172307 O\n0.477966 0.337538 0.679340 O\n0.381052 0.538723 0.827186 O\n0.206662 0.798280 0.916961 O\n0.240342 0.785136 0.565311 O\n0.197665 0.791141 0.740159 O\n0.262544 0.653109 0.337117 O\n0.480960 0.183469 0.180650 O\n0.541434 0.077410 0.829298 O\n0.337538 0.477966 0.179340 O\n0.334280 0.331405 0.031222 O\n0.331405 0.334280 0.531222 O\n0.183469 0.480960 0.680650 O\n0.381130 0.080273 0.327545 O\n0.334640 0.186609 0.681442 O\n0.084454 0.655024 0.835107 O\n0.004125 0.799577 0.250730 O\n0.992656 0.798766 0.075400 O\n0.077410 0.541434 0.329298 O\n0.186609 0.334640 0.181442 O\n0.080273 0.381131 0.827545 O\n0.260976 0.083254 0.839013 O\n0.237106 0.977534 0.063992 O\n0.194349 0.017616 0.238854 O\n0.083254 0.260976 0.339013 O\n0.977534 0.237106 0.563992 O\n0.017616 0.194349 0.738854 O\n",
"nsites": 86,
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4980733319789903,
"density_atomic": 0.07305923449759157,
"volume": 1177.1270338568224,
"volume_molar": 8.242819407310547,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.3998357400001,
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"updated_at": "2021-11-28T01:39:40.924000Z",
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},
{
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