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{
"id": "mp-1202414",
"created_at": "2022-09-04T14:48:14.834226Z",
"structure_string": "Nd40 Se56 O4\n1.0\n-7.883960 7.883960 10.402634\n7.883960 -7.883960 10.402634\n7.883960 7.883960 -10.402634\nNd Se O\n40 56 4\ndirect\n0.956985 0.604250 0.906142 Nd\n0.456985 0.550843 0.352735 Nd\n0.854250 0.706985 0.406142 Nd\n0.354250 0.948107 0.147265 Nd\n0.793015 0.645750 0.593858 Nd\n0.293015 0.699157 0.147265 Nd\n0.895750 0.543015 0.093858 Nd\n0.395750 0.301893 0.352735 Nd\n0.198107 0.104250 0.647265 Nd\n0.698107 0.050843 0.093858 Nd\n0.800843 0.206985 0.852735 Nd\n0.300843 0.448107 0.593858 Nd\n0.551893 0.145750 0.852735 Nd\n0.051893 0.199157 0.406142 Nd\n0.949157 0.043015 0.647265 Nd\n0.449157 0.801893 0.906142 Nd\n0.186836 0.820021 0.375862 Nd\n0.686836 0.310973 0.366815 Nd\n0.070021 0.936836 0.875862 Nd\n0.570021 0.694158 0.133185 Nd\n0.563164 0.429979 0.124138 Nd\n0.063164 0.939027 0.133185 Nd\n0.679979 0.313164 0.624138 Nd\n0.179979 0.555842 0.366815 Nd\n0.944158 0.320021 0.633185 Nd\n0.444158 0.810973 0.624138 Nd\n0.560973 0.436836 0.866815 Nd\n0.060973 0.194158 0.124138 Nd\n0.805842 0.929979 0.866815 Nd\n0.305842 0.439027 0.875862 Nd\n0.189027 0.813164 0.633185 Nd\n0.689027 0.055842 0.375862 Nd\n0.884005 0.884005 0.268010 Nd\n0.384005 0.115995 0.000000 Nd\n0.134005 0.634005 0.768010 Nd\n0.634005 0.865995 0.500000 Nd\n0.865995 0.365995 0.231990 Nd\n0.365995 0.134005 0.500000 Nd\n0.615995 0.615995 0.731990 Nd\n0.115995 0.384005 0.000000 Nd\n0.895335 0.003988 0.154155 Se\n0.395335 0.241179 0.891346 Se\n0.253988 0.645335 0.654155 Se\n0.753988 0.099833 0.608654 Se\n0.854665 0.246012 0.345845 Se\n0.354665 0.008821 0.608654 Se\n0.496012 0.604665 0.845845 Se\n0.996012 0.150167 0.891346 Se\n0.349833 0.503988 0.108654 Se\n0.849833 0.741179 0.845845 Se\n0.491179 0.145335 0.391346 Se\n0.991179 0.599833 0.345845 Se\n0.400167 0.746012 0.391346 Se\n0.900167 0.508821 0.654155 Se\n0.258821 0.104665 0.108654 Se\n0.758821 0.650167 0.154155 Se\n0.124932 0.603131 0.164146 Se\n0.624932 0.460787 0.521801 Se\n0.853131 0.874932 0.664146 Se\n0.353131 0.688985 0.978199 Se\n0.625068 0.646869 0.335854 Se\n0.125068 0.789213 0.978199 Se\n0.896869 0.375068 0.835854 Se\n0.396869 0.561015 0.521801 Se\n0.938985 0.103131 0.478199 Se\n0.438985 0.960787 0.835854 Se\n0.710787 0.374932 0.021801 Se\n0.210787 0.188985 0.335854 Se\n0.811015 0.146869 0.021801 Se\n0.311015 0.289213 0.664146 Se\n0.039213 0.875068 0.478199 Se\n0.539213 0.061015 0.164146 Se\n0.741817 0.523823 0.858444 Se\n0.241817 0.383373 0.217994 Se\n0.773823 0.491817 0.358444 Se\n0.273823 0.915379 0.282006 Se\n0.008183 0.726177 0.641556 Se\n0.508183 0.866627 0.282006 Se\n0.976177 0.758183 0.141556 Se\n0.476177 0.334621 0.217994 Se\n0.165379 0.023823 0.782006 Se\n0.665379 0.883373 0.141556 Se\n0.633373 0.991817 0.717994 Se\n0.133373 0.415379 0.641556 Se\n0.584621 0.226177 0.717994 Se\n0.084621 0.366627 0.358444 Se\n0.116627 0.258183 0.782006 Se\n0.616627 0.834621 0.858444 Se\n0.979275 0.375000 0.104275 Se\n0.479275 0.375000 0.604275 Se\n0.625000 0.729275 0.604275 Se\n0.125000 0.520725 0.895725 Se\n0.770725 0.875000 0.395725 Se\n0.270725 0.875000 0.895725 Se\n0.625000 0.229275 0.104275 Se\n0.125000 0.020725 0.395725 Se\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
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],
"chemical_system": "Nd-O-Se",
"density": 6.584323485160012,
"density_atomic": 0.03866409645036517,
"volume": 2586.3788160257272,
"volume_molar": 15.575537288789073,
"formula_full": "Nd40 Se56 O4",
"formula_reduced": "Nd10Se14O",
"formula_anonymous": "AB10C14",
"energy": -634.2571127799999,
"energy_per_atom": -6.342571127799999,
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"band_gap": 1.4465999999999997,
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"updated_at": "2021-11-28T01:38:48.883000Z",
"spacegroup": 142
},
{
"id": "mp-1195845",
"created_at": "2022-09-04T14:48:13.463802Z",
"structure_string": "K3 La3 H6 S6 O27\n1.0\n3.664280 -6.346719 0.000000\n3.664280 6.346719 0.000000\n0.000000 0.000000 13.332992\nK La H S O\n3 3 6 6 27\ndirect\n0.000000 0.447944 0.833333 K\n0.552056 0.552056 0.500000 K\n0.447944 0.000000 0.166667 K\n0.440989 0.000000 0.666667 La\n0.000000 0.440989 0.333333 La\n0.559011 0.559011 0.000000 La\n0.059700 0.083804 0.622080 H\n0.916196 0.975896 0.288747 H\n0.024104 0.940300 0.955414 H\n0.083804 0.059700 0.377920 H\n0.975896 0.916196 0.711253 H\n0.940300 0.024104 0.044586 H\n0.994983 0.438193 0.573550 S\n0.561807 0.556789 0.240217 S\n0.443211 0.005017 0.906884 S\n0.438193 0.994983 0.426450 S\n0.556789 0.561807 0.759783 S\n0.005017 0.443211 0.093116 S\n0.118657 0.370417 0.509124 O\n0.629583 0.748240 0.175790 O\n0.251760 0.881343 0.842457 O\n0.370417 0.118657 0.490876 O\n0.748240 0.629583 0.824210 O\n0.881343 0.251760 0.157543 O\n0.885918 0.507915 0.500870 O\n0.492085 0.378003 0.167537 O\n0.621997 0.114082 0.834204 O\n0.507915 0.885918 0.499130 O\n0.378003 0.492085 0.832463 O\n0.114082 0.621997 0.165796 O\n0.133821 0.612570 0.641497 O\n0.387430 0.521251 0.308163 O\n0.478749 0.866179 0.974830 O\n0.612570 0.133821 0.358503 O\n0.521251 0.387430 0.691837 O\n0.866179 0.478749 0.025170 O\n0.839923 0.257009 0.635030 O\n0.742991 0.582914 0.301697 O\n0.417086 0.160077 0.968363 O\n0.257009 0.839923 0.364970 O\n0.582914 0.742991 0.698303 O\n0.160077 0.417086 0.031637 O\n0.094749 0.000000 0.666667 O\n0.000000 0.094749 0.333333 O\n0.905251 0.905251 0.000000 O\n",
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"elements": [
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"La",
"H",
"S",
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],
"chemical_system": "H-K-La-O-S",
"density": 3.117941569969989,
"density_atomic": 0.07256329195513066,
"volume": 620.1482703930473,
"volume_molar": 8.299155947505492,
"formula_full": "K3 La3 H6 S6 O27",
"formula_reduced": "KLaH2S2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -300.70902808,
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"updated_at": "2021-11-28T01:38:34.395000Z",
"spacegroup": 154
},
{
"id": "mp-555077",
"created_at": "2022-09-04T14:48:13.494087Z",
"structure_string": "Sn4 I2 F6\n1.0\n2.180435 -6.960378 0.000000\n2.180435 6.960378 0.000000\n0.000000 0.000000 9.473694\nSn I F\n4 2 6\ndirect\n0.638969 0.361031 0.953742 Sn\n0.361031 0.638969 0.453742 Sn\n0.638969 0.361031 0.546258 Sn\n0.361031 0.638969 0.046258 Sn\n0.009511 0.990489 0.250000 I\n0.990489 0.009511 0.750000 I\n0.791404 0.208596 0.458705 F\n0.791404 0.208596 0.041295 F\n0.290061 0.709939 0.250000 F\n0.709939 0.290061 0.750000 F\n0.208596 0.791404 0.541295 F\n0.208596 0.791404 0.958706 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "F-I-Sn",
"density": 4.865926218641241,
"density_atomic": 0.04173072473763271,
"volume": 287.55791027943536,
"volume_molar": 14.430951769618423,
"formula_full": "Sn4 I2 F6",
"formula_reduced": "Sn2IF3",
"formula_anonymous": "AB2C3",
"energy": -55.91703414,
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},
{
"id": "mp-1197202",
"created_at": "2022-09-04T14:48:11.599311Z",
"structure_string": "Cd24 P16\n1.0\n-6.258588 6.258588 6.258588\n6.258588 -6.258588 6.258588\n6.258588 6.258588 -6.258588\nCd P\n24 16\ndirect\n0.249767 0.776309 0.732260 Cd\n0.955951 0.723691 0.973458 Cd\n0.250233 0.982493 0.526542 Cd\n0.544049 0.517507 0.767740 Cd\n0.776309 0.732260 0.249767 Cd\n0.723691 0.973458 0.955951 Cd\n0.982493 0.526542 0.250233 Cd\n0.517507 0.767740 0.544049 Cd\n0.732260 0.249767 0.776309 Cd\n0.973458 0.955951 0.723691 Cd\n0.526542 0.250233 0.982493 Cd\n0.767740 0.544049 0.517507 Cd\n0.750233 0.223691 0.267740 Cd\n0.044049 0.276309 0.026542 Cd\n0.749767 0.017507 0.473458 Cd\n0.455951 0.482493 0.232260 Cd\n0.223691 0.267740 0.750233 Cd\n0.276309 0.026542 0.044049 Cd\n0.017507 0.473458 0.749767 Cd\n0.482493 0.232260 0.455951 Cd\n0.267740 0.750233 0.223691 Cd\n0.026542 0.044049 0.276309 Cd\n0.473458 0.749767 0.017507 Cd\n0.232260 0.455951 0.482493 Cd\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.484155 0.250000 0.734155 P\n0.015845 0.750000 0.765845 P\n0.250000 0.734155 0.484155 P\n0.750000 0.765845 0.015845 P\n0.734155 0.484155 0.250000 P\n0.765845 0.015845 0.750000 P\n0.515845 0.750000 0.265845 P\n0.984155 0.250000 0.234155 P\n0.750000 0.265845 0.515845 P\n0.250000 0.234155 0.984155 P\n0.265845 0.515845 0.750000 P\n0.234155 0.984155 0.250000 P\n",
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"volume": 980.5936590643884,
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"formula_full": "Cd24 P16",
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{
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"structure_string": "Dy2 Ni8 As4\n1.0\n7.247079 0.000000 0.000000\n0.000000 7.247079 0.000000\n0.000000 0.000000 3.769346\nDy Ni As\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.846084 0.411774 0.500000 Ni\n0.911774 0.653916 0.000000 Ni\n0.346084 0.088226 0.000000 Ni\n0.588226 0.153916 0.500000 Ni\n0.411774 0.846084 0.500000 Ni\n0.088226 0.346084 0.000000 Ni\n0.153916 0.588226 0.500000 Ni\n0.653916 0.911774 0.000000 Ni\n0.717916 0.717916 0.500000 As\n0.282084 0.282084 0.500000 As\n0.782084 0.217916 0.000000 As\n0.217916 0.782084 0.000000 As\n",
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"formula_full": "Dy2 Ni8 As4",
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{
"id": "mp-1221287",
"created_at": "2022-09-04T14:48:09.187462Z",
"structure_string": "Na6 Sc4 P6 O24\n1.0\n2.588945 7.345712 4.496500\n2.588945 7.345712 -4.496500\n-5.570767 7.301311 0.000000\nNa Sc P O\n6 4 6 24\ndirect\n0.893331 0.107139 0.749641 Na\n0.107139 0.893331 0.249641 Na\n0.198781 0.440736 0.588079 Na\n0.440736 0.198781 0.088079 Na\n0.840838 0.541586 0.442147 Na\n0.541586 0.840838 0.942147 Na\n0.847461 0.354598 0.946757 Sc\n0.354598 0.847461 0.446757 Sc\n0.151678 0.649776 0.051594 Sc\n0.649776 0.151678 0.551594 Sc\n0.969073 0.748968 0.738578 P\n0.748968 0.969073 0.238578 P\n0.545946 0.455026 0.748060 P\n0.455026 0.545946 0.248060 P\n0.031751 0.251893 0.261218 P\n0.251893 0.031751 0.761218 P\n0.015537 0.750266 0.879547 O\n0.750266 0.015537 0.379547 O\n0.939328 0.572848 0.789747 O\n0.572848 0.939328 0.289747 O\n0.273530 0.566712 0.245506 O\n0.566712 0.273530 0.745506 O\n0.515960 0.611021 0.580020 O\n0.611021 0.515960 0.080020 O\n0.981926 0.252740 0.121306 O\n0.252740 0.981926 0.621306 O\n0.207480 0.083756 0.279649 O\n0.083756 0.207480 0.779649 O\n0.727740 0.428444 0.755622 O\n0.428444 0.727740 0.255622 O\n0.876639 0.238949 0.437771 O\n0.238949 0.876639 0.937771 O\n0.792412 0.914666 0.720111 O\n0.914666 0.792412 0.220111 O\n0.069495 0.423884 0.208053 O\n0.423884 0.069495 0.708053 O\n0.125632 0.763037 0.563069 O\n0.763037 0.125632 0.063069 O\n0.494526 0.387494 0.411625 O\n0.387494 0.494526 0.911625 O\n",
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"formula_full": "Na6 Sc4 P6 O24",
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},
{
"id": "mp-1211402",
"created_at": "2022-09-04T14:48:11.603173Z",
"structure_string": "La12 Si4 I12\n1.0\n-6.351855 6.351855 6.351855\n6.351855 -6.351855 6.351855\n6.351855 6.351855 -6.351855\nLa Si I\n12 4 12\ndirect\n0.468826 0.484413 0.234413 La\n0.750000 0.234413 0.265587 La\n0.750000 0.015587 0.484413 La\n0.234413 0.468826 0.484413 La\n0.265587 0.750000 0.234413 La\n0.031174 0.265587 0.015587 La\n0.015587 0.031174 0.265587 La\n0.484413 0.750000 0.015587 La\n0.484413 0.234413 0.468826 La\n0.015587 0.484413 0.750000 La\n0.265587 0.015587 0.031174 La\n0.234413 0.265587 0.750000 La\n0.250000 0.250000 0.250000 Si\n0.500000 0.000000 0.250000 Si\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.250000 0.759076 0.740924 I\n0.518152 0.509076 0.759076 I\n0.981848 0.740924 0.990924 I\n0.740924 0.250000 0.759076 I\n0.990924 0.981848 0.740924 I\n0.250000 0.990924 0.509076 I\n0.759076 0.518152 0.509076 I\n0.509076 0.250000 0.990924 I\n0.759076 0.740924 0.250000 I\n0.740924 0.990924 0.981848 I\n0.990924 0.509076 0.250000 I\n0.509076 0.759076 0.518152 I\n",
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"formula_full": "La12 Si4 I12",
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{
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{
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{
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{
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"structure_string": "Li4 Yb4 F8\n1.0\n-3.230844 3.230844 5.951548\n3.230844 -3.230844 5.951548\n3.230844 3.230844 -5.951548\nLi Yb F\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.625000 0.250000 Yb\n0.375000 0.625000 0.750000 Yb\n0.375000 0.625000 0.250000 Yb\n0.375000 0.125000 0.750000 Yb\n0.179293 0.449767 0.270474 F\n0.179293 0.908820 0.729526 F\n0.199767 0.429293 0.770474 F\n0.570707 0.800233 0.229526 F\n0.658820 0.429293 0.229526 F\n0.570707 0.341180 0.770474 F\n0.550233 0.820707 0.729526 F\n0.091180 0.820707 0.270474 F\n",
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{
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"structure_string": "K6 Zn2 H10\n1.0\n-3.790045 3.790045 5.606234\n3.790045 -3.790045 5.606234\n3.790045 3.790045 -5.606234\nK Zn H\n6 2 10\ndirect\n0.182102 0.682102 0.864204 K\n0.817898 0.317898 0.135796 K\n0.682102 0.817898 0.500000 K\n0.317898 0.182102 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.463304 0.963304 0.749499 H\n0.213804 0.713804 0.250501 H\n0.963304 0.213804 0.500000 H\n0.713804 0.463304 0.500000 H\n0.536696 0.036696 0.250501 H\n0.786196 0.286196 0.749499 H\n0.036696 0.786196 0.500000 H\n0.286196 0.536696 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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}