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{
"id": "mp-1196647",
"created_at": "2022-09-04T14:39:09.244674Z",
"structure_string": "Nd26 Mg4 Si8 B16 O86\n1.0\n16.097783 0.000000 0.000000\n0.000000 9.322977 0.000000\n0.000000 3.328616 11.454477\nNd Mg Si B O\n26 4 8 16 86\ndirect\n0.627073 0.321410 0.637994 Nd\n0.127073 0.678590 0.362006 Nd\n0.372927 0.678590 0.362006 Nd\n0.872927 0.321410 0.637994 Nd\n0.369328 0.822048 0.644494 Nd\n0.869328 0.177952 0.355506 Nd\n0.630672 0.177952 0.355506 Nd\n0.130672 0.822048 0.644494 Nd\n0.250000 0.053717 0.361973 Nd\n0.750000 0.946283 0.638027 Nd\n0.250000 0.461423 0.651586 Nd\n0.750000 0.538577 0.348414 Nd\n0.421766 0.142219 0.800437 Nd\n0.921766 0.857781 0.199563 Nd\n0.578234 0.857781 0.199563 Nd\n0.078234 0.142219 0.800437 Nd\n0.413648 0.358868 0.217273 Nd\n0.913648 0.641132 0.782727 Nd\n0.586352 0.641132 0.782727 Nd\n0.086352 0.358868 0.217273 Nd\n0.393261 0.739387 0.003316 Nd\n0.893261 0.260613 0.996684 Nd\n0.606739 0.260613 0.996684 Nd\n0.106739 0.739387 0.003316 Nd\n0.250000 0.271830 0.012260 Nd\n0.750000 0.728170 0.987740 Nd\n0.417311 0.245719 0.508842 Mg\n0.917311 0.754281 0.491158 Mg\n0.582689 0.754281 0.491158 Mg\n0.082689 0.245719 0.508842 Mg\n0.404527 0.042233 0.114325 Si\n0.904527 0.957767 0.885675 Si\n0.595473 0.957767 0.885675 Si\n0.095473 0.042233 0.114325 Si\n0.410572 0.464711 0.879471 Si\n0.910572 0.535289 0.120529 Si\n0.589428 0.535289 0.120529 Si\n0.089428 0.464711 0.879471 Si\n0.532791 0.990553 0.610084 B\n0.032791 0.009447 0.389916 B\n0.467209 0.009447 0.389916 B\n0.967209 0.990553 0.610084 B\n0.467429 0.492356 0.610138 B\n0.967429 0.507644 0.389862 B\n0.532571 0.507644 0.389862 B\n0.032571 0.492356 0.610138 B\n0.250000 0.142128 0.621048 B\n0.750000 0.857872 0.378952 B\n0.250000 0.870055 0.858161 B\n0.750000 0.129945 0.141839 B\n0.250000 0.528325 0.182782 B\n0.750000 0.471675 0.817218 B\n0.250000 0.350886 0.404565 B\n0.750000 0.649114 0.595435 B\n0.416797 0.861121 0.173954 O\n0.916797 0.138879 0.826046 O\n0.583203 0.138879 0.826046 O\n0.083203 0.861121 0.173954 O\n0.472025 0.160497 0.380435 O\n0.972025 0.839503 0.619565 O\n0.527975 0.839503 0.619565 O\n0.027975 0.160497 0.380435 O\n0.396147 0.924734 0.426239 O\n0.896147 0.075266 0.573761 O\n0.603853 0.075266 0.573761 O\n0.103853 0.924734 0.426239 O\n0.427787 0.645004 0.820617 O\n0.927787 0.354996 0.179383 O\n0.572213 0.354996 0.179383 O\n0.072213 0.645004 0.820617 O\n0.327216 0.919795 0.810879 O\n0.827216 0.080205 0.189121 O\n0.672784 0.080205 0.189121 O\n0.172784 0.919795 0.810879 O\n0.471622 0.338553 0.629990 O\n0.971622 0.661447 0.370010 O\n0.528378 0.661447 0.370010 O\n0.028378 0.338553 0.629990 O\n0.604499 0.424201 0.420306 O\n0.104499 0.575799 0.579694 O\n0.395501 0.575799 0.579694 O\n0.895501 0.424201 0.420306 O\n0.455597 0.443599 0.383472 O\n0.955597 0.556401 0.616528 O\n0.544403 0.556401 0.616528 O\n0.044403 0.443599 0.383472 O\n0.250000 0.019197 0.576272 O\n0.750000 0.980803 0.423728 O\n0.458758 0.053380 0.633129 O\n0.958758 0.946620 0.366871 O\n0.541242 0.946620 0.366871 O\n0.041242 0.053380 0.633129 O\n0.347301 0.131985 0.188798 O\n0.847301 0.868015 0.811202 O\n0.652699 0.868015 0.811202 O\n0.152699 0.131985 0.188798 O\n0.322034 0.214183 0.639197 O\n0.822034 0.785817 0.360803 O\n0.677966 0.785817 0.360803 O\n0.177966 0.214183 0.639197 O\n0.673693 0.409596 0.804636 O\n0.173693 0.590404 0.195364 O\n0.326307 0.590404 0.195364 O\n0.826307 0.409596 0.804636 O\n0.339641 0.374567 0.824703 O\n0.839641 0.625433 0.175297 O\n0.660359 0.625433 0.175297 O\n0.160359 0.374567 0.824703 O\n0.250000 0.483545 0.434643 O\n0.750000 0.516455 0.565357 O\n0.322185 0.277038 0.389981 O\n0.822185 0.722962 0.610019 O\n0.677815 0.722962 0.610019 O\n0.177815 0.277038 0.389981 O\n0.377842 0.451334 0.012524 O\n0.877842 0.548666 0.987476 O\n0.622158 0.548666 0.987476 O\n0.122158 0.451334 0.012524 O\n0.499778 0.384797 0.871876 O\n0.999778 0.615203 0.128124 O\n0.500222 0.615203 0.128124 O\n0.000222 0.384797 0.871876 O\n0.500978 0.102789 0.099346 O\n0.000978 0.897211 0.900654 O\n0.499022 0.897211 0.900654 O\n0.999022 0.102789 0.099346 O\n0.250000 0.820333 0.320000 O\n0.750000 0.179667 0.680000 O\n0.250000 0.687833 0.687113 O\n0.750000 0.312167 0.312887 O\n0.250000 0.387762 0.166126 O\n0.750000 0.612238 0.833874 O\n0.355150 0.077061 0.988844 O\n0.855150 0.922939 0.011156 O\n0.644850 0.922939 0.011156 O\n0.144850 0.077061 0.988844 O\n0.250000 0.758197 0.963944 O\n0.750000 0.241803 0.036056 O\n0.750000 0.227647 0.546574 O\n0.250000 0.772353 0.453426 O\n",
"nsites": 140,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Mg-Nd-O-Si",
"density": 5.429702553759078,
"density_atomic": 0.08143893574127309,
"volume": 1719.0794394068719,
"volume_molar": 7.394670258378623,
"formula_full": "Nd26 Mg4 Si8 B16 O86",
"formula_reduced": "Nd13Mg2Si4B8O43",
"formula_anonymous": "A2B4C8D13E43",
"energy": -1169.29291509,
"energy_per_atom": -8.352092250642857,
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"updated_at": "2021-11-28T01:34:26.915000Z",
"spacegroup": 11
},
{
"id": "mp-691",
"created_at": "2022-09-04T14:39:09.249306Z",
"structure_string": "Sn4 Se4\n1.0\n4.219403 0.000000 0.000000\n0.000000 4.524019 0.000000\n0.000000 0.000000 11.789801\nSn Se\n4 4\ndirect\n0.250000 0.400280 0.621878 Sn\n0.750000 0.599720 0.378122 Sn\n0.750000 0.900280 0.878122 Sn\n0.250000 0.099720 0.121878 Sn\n0.250000 0.014384 0.355145 Se\n0.750000 0.985616 0.644855 Se\n0.750000 0.514384 0.144855 Se\n0.250000 0.485616 0.855145 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.834020472859625,
"density_atomic": 0.035547419938709704,
"volume": 225.05149498313725,
"volume_molar": 16.94114726296108,
"formula_full": "Sn4 Se4",
"formula_reduced": "SnSe",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:34:37.381000Z",
"spacegroup": 62
},
{
"id": "mp-1023121",
"created_at": "2022-09-04T14:39:09.251679Z",
"structure_string": "Cs2 Mg12 Mn2\n1.0\n5.357162 0.000000 0.000000\n0.000000 6.822142 0.000000\n0.000000 0.000000 11.706535\nCs Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.834169 Cs\n0.500000 0.000000 0.334169 Cs\n0.500000 0.246673 0.081514 Mg\n0.500000 0.753327 0.081514 Mg\n0.000000 0.220474 0.920071 Mg\n0.000000 0.779526 0.920071 Mg\n0.000000 0.500000 0.171438 Mg\n0.000000 0.500000 0.651342 Mg\n0.500000 0.746673 0.581514 Mg\n0.500000 0.253327 0.581514 Mg\n0.000000 0.720474 0.420071 Mg\n0.000000 0.279526 0.420071 Mg\n0.000000 0.000000 0.671438 Mg\n0.000000 0.000000 0.151342 Mg\n0.500000 0.500000 0.339910 Mn\n0.500000 0.000000 0.839910 Mn\n",
"nsites": 16,
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"elements": [
"Cs",
"Mg",
"Mn"
],
"chemical_system": "Cs-Mg-Mn",
"density": 2.590102216788353,
"density_atomic": 0.03739694109982595,
"volume": 427.8424793431692,
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"formula_full": "Cs2 Mg12 Mn2",
"formula_reduced": "CsMg6Mn",
"formula_anonymous": "ABC6",
"energy": -32.02771545,
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"updated_at": "2021-11-28T01:34:26.811000Z",
"spacegroup": 38
},
{
"id": "mp-20083",
"created_at": "2022-09-04T14:39:09.255767Z",
"structure_string": "Sc4 Cu4 Si4\n1.0\n3.975532 0.000000 0.000000\n0.000000 6.557102 0.000000\n0.000000 0.000000 7.237398\nSc Cu Si\n4 4 4\ndirect\n0.750000 0.990762 0.194680 Sc\n0.250000 0.509238 0.694680 Sc\n0.750000 0.490762 0.305320 Sc\n0.250000 0.009238 0.805320 Sc\n0.250000 0.657408 0.066331 Cu\n0.250000 0.157408 0.433669 Cu\n0.750000 0.842592 0.566331 Cu\n0.750000 0.342592 0.933669 Cu\n0.250000 0.271304 0.109216 Si\n0.250000 0.771304 0.390784 Si\n0.750000 0.728696 0.890784 Si\n0.750000 0.228696 0.609216 Si\n",
"nsites": 12,
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"elements": [
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"Cu",
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],
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"density": 4.808726932505082,
"density_atomic": 0.06360504979907558,
"volume": 188.6642654617402,
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"formula_full": "Sc4 Cu4 Si4",
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"spacegroup": 62
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{
"id": "mp-1206774",
"created_at": "2022-09-04T14:39:09.262035Z",
"structure_string": "Mn3 As1 N1\n1.0\n3.826193 0.000000 0.000000\n0.000000 3.826193 0.000000\n0.000000 0.000000 3.826193\nMn As N\n3 1 1\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "Mn3 As1 N1",
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"updated_at": "2021-11-28T01:34:41.412000Z",
"spacegroup": 221
},
{
"id": "mp-1017091",
"created_at": "2022-09-04T14:39:09.263303Z",
"structure_string": "Rb2 Mg12 Cd2\n1.0\n5.411857 0.000000 0.000000\n0.000000 6.909162 0.000000\n0.000000 0.000000 11.796745\nRb Mg Cd\n2 12 2\ndirect\n0.000000 0.000000 0.168156 Rb\n0.000000 0.500000 0.668156 Rb\n0.000000 0.245426 0.418604 Mg\n0.000000 0.754574 0.418604 Mg\n0.000000 0.000000 0.662163 Mg\n0.500000 0.227266 0.574989 Mg\n0.500000 0.772734 0.574989 Mg\n0.500000 0.000000 0.833406 Mg\n0.000000 0.745426 0.918604 Mg\n0.000000 0.254574 0.918604 Mg\n0.000000 0.500000 0.162163 Mg\n0.500000 0.727266 0.074989 Mg\n0.500000 0.272734 0.074989 Mg\n0.500000 0.500000 0.333406 Mg\n0.500000 0.000000 0.349089 Cd\n0.500000 0.500000 0.849089 Cd\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cd-Mg-Rb",
"density": 2.587830723618571,
"density_atomic": 0.03627321939052893,
"volume": 441.09677246287265,
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"formula_full": "Rb2 Mg12 Cd2",
"formula_reduced": "RbMg6Cd",
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"energy": -19.83819844,
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"spacegroup": 38
},
{
"id": "mp-1195433",
"created_at": "2022-09-04T14:39:09.266206Z",
"structure_string": "K16 Ge4 P16 Se48\n1.0\n7.407281 0.000000 0.000000\n0.000000 14.310390 0.000000\n0.000000 0.000000 24.536167\nK Ge P Se\n16 4 16 48\ndirect\n0.697160 0.525939 0.936104 K\n0.302840 0.474061 0.436104 K\n0.697160 0.974061 0.436104 K\n0.302840 0.025939 0.936104 K\n0.818419 0.875664 0.840645 K\n0.181581 0.124336 0.340645 K\n0.818419 0.624336 0.340645 K\n0.181581 0.375664 0.840645 K\n0.827620 0.175350 0.718433 K\n0.172380 0.824650 0.218433 K\n0.827620 0.324650 0.218433 K\n0.172380 0.675350 0.718433 K\n0.800325 0.336042 0.560272 K\n0.199675 0.663958 0.060272 K\n0.800325 0.163958 0.060272 K\n0.199675 0.836042 0.560272 K\n0.656465 0.580081 0.631778 Ge\n0.343535 0.419919 0.131778 Ge\n0.656465 0.919919 0.131778 Ge\n0.343535 0.080081 0.631778 Ge\n0.687060 0.593910 0.780464 P\n0.312940 0.406090 0.280464 P\n0.687060 0.906090 0.280464 P\n0.312940 0.093910 0.780464 P\n0.250953 0.948017 0.744522 P\n0.749047 0.051983 0.244522 P\n0.250953 0.551983 0.244522 P\n0.749047 0.448017 0.744522 P\n0.865538 0.606966 0.500158 P\n0.134462 0.393034 0.000158 P\n0.865538 0.893034 0.000158 P\n0.134462 0.106966 0.500158 P\n0.639434 0.713744 0.514576 P\n0.360566 0.286256 0.014576 P\n0.639434 0.786256 0.014576 P\n0.360566 0.213744 0.514576 P\n0.426888 0.589142 0.819215 Se\n0.573112 0.410858 0.319215 Se\n0.426888 0.910858 0.319215 Se\n0.573112 0.089142 0.819215 Se\n0.916849 0.633242 0.829661 Se\n0.083151 0.366758 0.329661 Se\n0.916849 0.866758 0.329661 Se\n0.083151 0.133242 0.829661 Se\n0.687011 0.693288 0.703818 Se\n0.312989 0.306712 0.203818 Se\n0.687011 0.806712 0.203818 Se\n0.312989 0.193288 0.703818 Se\n0.321574 0.846129 0.804954 Se\n0.678426 0.153871 0.304954 Se\n0.321574 0.653871 0.304954 Se\n0.678426 0.346129 0.804954 Se\n0.981756 0.940212 0.709855 Se\n0.018244 0.059788 0.209855 Se\n0.981756 0.559788 0.209855 Se\n0.018244 0.440212 0.709855 Se\n0.459320 0.940193 0.673661 Se\n0.540680 0.059807 0.173661 Se\n0.459320 0.559807 0.173661 Se\n0.540680 0.440193 0.673661 Se\n0.948634 0.563808 0.588595 Se\n0.051366 0.436192 0.088595 Se\n0.948634 0.936192 0.088595 Se\n0.051366 0.063808 0.588595 Se\n0.768577 0.014225 0.956180 Se\n0.231423 0.985775 0.456180 Se\n0.768577 0.485775 0.456180 Se\n0.231423 0.514225 0.956180 Se\n0.909387 0.318762 0.963791 Se\n0.090613 0.681238 0.463791 Se\n0.909387 0.181238 0.463791 Se\n0.090613 0.818762 0.963791 Se\n0.436186 0.618220 0.563372 Se\n0.563814 0.381780 0.063372 Se\n0.436186 0.881780 0.063372 Se\n0.563814 0.118220 0.563372 Se\n0.527245 0.750789 0.936835 Se\n0.472755 0.249211 0.436835 Se\n0.527245 0.749211 0.436835 Se\n0.472755 0.250789 0.936835 Se\n0.728917 0.825455 0.567751 Se\n0.271083 0.174545 0.067751 Se\n0.728917 0.674545 0.067751 Se\n0.271083 0.325455 0.567751 Se\n",
"nsites": 84,
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"elements": [
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"P",
"Se"
],
"chemical_system": "Ge-K-P-Se",
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"volume": 2600.8601998234917,
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"formula_full": "K16 Ge4 P16 Se48",
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"updated_at": "2021-11-28T01:34:30.235000Z",
"spacegroup": 29
},
{
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