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{
"id": "mp-8194",
"created_at": "2022-09-04T14:40:37.861685Z",
"structure_string": "Ba8 Ge4 P8\n1.0\n9.647937 0.000000 0.000000\n0.000000 7.586266 0.000000\n0.000000 2.405884 8.328896\nBa Ge P\n8 4 8\ndirect\n0.664151 0.400133 0.476678 Ba\n0.164151 0.099867 0.523322 Ba\n0.335849 0.599867 0.523322 Ba\n0.835849 0.900133 0.476678 Ba\n0.860550 0.760044 0.991878 Ba\n0.360550 0.739956 0.008122 Ba\n0.139450 0.239956 0.008122 Ba\n0.639450 0.260044 0.991878 Ba\n0.532964 0.975338 0.643689 Ge\n0.032964 0.524662 0.356311 Ge\n0.467036 0.024662 0.356311 Ge\n0.967036 0.475338 0.643689 Ge\n0.903326 0.172802 0.755587 P\n0.403326 0.327198 0.244413 P\n0.096674 0.827198 0.244413 P\n0.596674 0.672802 0.755587 P\n0.401668 0.157454 0.763547 P\n0.901668 0.342546 0.236453 P\n0.598332 0.842546 0.236453 P\n0.098332 0.657454 0.763547 P\n",
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"formula_full": "Ba8 Ge4 P8",
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"spacegroup": 14
},
{
"id": "mp-559447",
"created_at": "2022-09-04T14:40:56.341719Z",
"structure_string": "Gd6 Se8 O24 F2\n1.0\n5.287231 -9.157753 0.000000\n5.287231 9.157753 0.000000\n0.000000 0.000000 7.008645\nGd Se O F\n6 8 24 2\ndirect\n0.074817 0.537409 0.415423 Gd\n0.537409 0.462591 0.915423 Gd\n0.537409 0.074817 0.915423 Gd\n0.925183 0.462591 0.915423 Gd\n0.462591 0.537409 0.415423 Gd\n0.462591 0.925183 0.415423 Gd\n0.689218 0.844609 0.648607 Se\n0.310782 0.155391 0.148607 Se\n0.333333 0.666667 0.983546 Se\n0.844609 0.155391 0.148607 Se\n0.155391 0.310782 0.648607 Se\n0.155391 0.844609 0.648607 Se\n0.666667 0.333333 0.483546 Se\n0.844609 0.689218 0.148607 Se\n0.918814 0.334827 0.218642 O\n0.581607 0.418393 0.594019 O\n0.583987 0.918814 0.718642 O\n0.636149 0.818074 0.412730 O\n0.665173 0.081186 0.218642 O\n0.334827 0.918814 0.718642 O\n0.416013 0.081186 0.218642 O\n0.818074 0.636149 0.912730 O\n0.665173 0.583987 0.218642 O\n0.181926 0.818074 0.412730 O\n0.081186 0.416013 0.718642 O\n0.418393 0.581607 0.094019 O\n0.581607 0.163214 0.594019 O\n0.818074 0.181926 0.912730 O\n0.334827 0.416013 0.718642 O\n0.363851 0.181926 0.912730 O\n0.418393 0.836786 0.094019 O\n0.081186 0.665173 0.718642 O\n0.416013 0.334827 0.218642 O\n0.163214 0.581607 0.094019 O\n0.583987 0.665173 0.718642 O\n0.181926 0.363851 0.412730 O\n0.836786 0.418393 0.594019 O\n0.918814 0.583987 0.218642 O\n0.333333 0.666667 0.461393 F\n0.666667 0.333333 0.961393 F\n",
"nsites": 40,
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"elements": [
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"F"
],
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"density": 4.886312186815409,
"density_atomic": 0.05893573742861902,
"volume": 678.705344926695,
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"formula_full": "Gd6 Se8 O24 F2",
"formula_reduced": "Gd3Se4O12F",
"formula_anonymous": "AB3C4D12",
"energy": -333.25688075000005,
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"updated_at": "2021-11-28T01:34:56.544000Z",
"spacegroup": 186
},
{
"id": "mp-1185113",
"created_at": "2022-09-04T14:40:24.736610Z",
"structure_string": "La6 Cd2\n1.0\n3.647621 -6.317865 0.000000\n3.647621 6.317865 0.000000\n0.000000 0.000000 5.675006\nLa Cd\n6 2\ndirect\n0.176011 0.352022 0.250000 La\n0.647978 0.823989 0.250000 La\n0.176011 0.823989 0.250000 La\n0.823989 0.647978 0.750000 La\n0.352022 0.176011 0.750000 La\n0.823989 0.176011 0.750000 La\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
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"elements": [
"La",
"Cd"
],
"chemical_system": "Cd-La",
"density": 6.718355535110256,
"density_atomic": 0.030585361451708436,
"volume": 261.56303605014733,
"volume_molar": 19.68961775883677,
"formula_full": "La6 Cd2",
"formula_reduced": "La3Cd",
"formula_anonymous": "AB3",
"energy": -32.39360827,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:56.537000Z",
"spacegroup": 194
},
{
"id": "mp-1094466",
"created_at": "2022-09-04T14:40:24.372934Z",
"structure_string": "Mg6 Zr2\n1.0\n3.175921 -5.500857 0.000000\n3.175921 5.500857 0.000000\n0.000000 0.000000 5.036908\nMg Zr\n6 2\ndirect\n0.334206 0.167103 0.250000 Mg\n0.832897 0.167103 0.250000 Mg\n0.832897 0.665794 0.250000 Mg\n0.665794 0.832897 0.750000 Mg\n0.167103 0.334206 0.750000 Mg\n0.167103 0.832897 0.750000 Mg\n0.333333 0.666667 0.250000 Zr\n0.666667 0.333333 0.750000 Zr\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mg-Zr",
"density": 3.09739659110332,
"density_atomic": 0.04545649301534533,
"volume": 175.99245936767136,
"volume_molar": 13.248142037633718,
"formula_full": "Mg6 Zr2",
"formula_reduced": "Mg3Zr",
"formula_anonymous": "AB3",
"energy": -26.36007036,
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"updated_at": "2021-11-28T01:34:56.537000Z",
"spacegroup": 194
},
{
"id": "mp-1028388",
"created_at": "2022-09-04T14:40:28.145281Z",
"structure_string": "Mg14 Ni1 Sn1\n1.0\n6.237881 -0.023322 0.000000\n-3.139138 5.437146 0.000000\n0.000000 0.000000 10.152497\nMg Ni Sn\n14 1 1\ndirect\n0.167853 0.333926 0.625000 Mg\n0.170720 0.835360 0.625000 Mg\n0.672695 0.337404 0.125000 Mg\n0.664974 0.330148 0.625000 Mg\n0.672695 0.835291 0.125000 Mg\n0.664974 0.834825 0.625000 Mg\n0.327619 0.171636 0.361009 Mg\n0.327619 0.171636 0.888991 Mg\n0.327619 0.655984 0.361009 Mg\n0.327619 0.655984 0.888991 Mg\n0.843613 0.171807 0.363060 Mg\n0.843613 0.171807 0.886940 Mg\n0.833029 0.666515 0.378504 Mg\n0.833029 0.666515 0.871496 Mg\n0.162398 0.331199 0.125000 Ni\n0.159929 0.829964 0.125000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Ni",
"Sn"
],
"chemical_system": "Mg-Ni-Sn",
"density": 2.5018569238079706,
"density_atomic": 0.046566919024261605,
"volume": 343.59155244228026,
"volume_molar": 12.932229329714584,
"formula_full": "Mg14 Ni1 Sn1",
"formula_reduced": "Mg14NiSn",
"formula_anonymous": "ABC14",
"energy": -32.35037279,
"energy_per_atom": -2.021898299375,
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"total_magnetization": 1.58e-05,
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"updated_at": "2021-11-28T01:34:56.536000Z",
"spacegroup": 38
},
{
"id": "mp-1222231",
"created_at": "2022-09-04T14:40:13.938968Z",
"structure_string": "Mg13 Nb2 H32\n1.0\n6.714528 0.000000 0.000000\n0.000000 6.714528 0.000000\n0.000000 0.000000 9.450813\nMg Nb H\n13 2 32\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.744563 0.255437 0.243692 Mg\n0.255437 0.744563 0.756308 Mg\n0.744563 0.744563 0.243692 Mg\n0.255437 0.255437 0.756308 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.255437 0.744563 0.243692 Mg\n0.744563 0.255437 0.756308 Mg\n0.744563 0.744563 0.756308 Mg\n0.255437 0.255437 0.243692 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.742452 0.000000 0.630443 H\n0.220292 0.500000 0.136967 H\n0.000000 0.257548 0.369557 H\n0.500000 0.779708 0.863033 H\n0.000000 0.742452 0.369557 H\n0.500000 0.220292 0.863033 H\n0.257548 0.000000 0.630443 H\n0.779708 0.500000 0.136967 H\n0.257548 0.000000 0.369557 H\n0.779708 0.500000 0.863033 H\n0.000000 0.742452 0.630443 H\n0.500000 0.220292 0.136967 H\n0.000000 0.257548 0.630443 H\n0.500000 0.779708 0.136967 H\n0.742452 0.000000 0.369557 H\n0.220292 0.500000 0.863033 H\n0.233138 0.000000 0.881199 H\n0.737879 0.500000 0.382707 H\n0.500000 0.262121 0.617293 H\n0.000000 0.766862 0.118801 H\n0.500000 0.737879 0.617293 H\n0.000000 0.233138 0.118801 H\n0.766862 0.000000 0.881199 H\n0.262121 0.500000 0.382707 H\n0.766862 0.000000 0.118801 H\n0.262121 0.500000 0.617293 H\n0.500000 0.737879 0.382707 H\n0.000000 0.233138 0.881199 H\n0.500000 0.262121 0.382707 H\n0.000000 0.766862 0.881199 H\n0.233138 0.000000 0.118801 H\n0.737879 0.500000 0.617293 H\n",
"nsites": 47,
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"elements": [
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"density": 2.0812109409249384,
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"volume": 426.0888291958404,
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"formula_full": "Mg13 Nb2 H32",
"formula_reduced": "Mg13(NbH16)2",
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"energy": -159.61867387,
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"updated_at": "2021-11-28T01:34:56.536000Z",
"spacegroup": 123
},
{
"id": "mp-24068",
"created_at": "2022-09-04T14:40:07.326556Z",
"structure_string": "Mo2 H16 N4 O8\n1.0\n3.602337 6.052804 0.000000\n-3.602337 6.052804 0.000000\n0.000000 3.539923 7.128099\nMo H N O\n2 16 4 8\ndirect\n0.208346 0.208346 0.248698 Mo\n0.791654 0.791654 0.751302 Mo\n0.468774 0.468774 0.182848 H\n0.531226 0.531226 0.817152 H\n0.668314 0.668314 0.104525 H\n0.331686 0.331686 0.895475 H\n0.726741 0.499579 0.617173 H\n0.500421 0.273259 0.382827 H\n0.273259 0.500421 0.382827 H\n0.499579 0.726741 0.617173 H\n0.132162 0.132162 0.915316 H\n0.867838 0.867838 0.084684 H\n0.913595 0.680650 0.293609 H\n0.319350 0.086405 0.706391 H\n0.086405 0.319350 0.706391 H\n0.680650 0.913595 0.293609 H\n0.934275 0.934275 0.232895 H\n0.065725 0.065725 0.767105 H\n0.387221 0.387221 0.304236 N\n0.612779 0.612779 0.695764 N\n0.150391 0.150391 0.772301 N\n0.849609 0.849609 0.227699 N\n0.103342 0.103342 0.144381 O\n0.896658 0.896658 0.855619 O\n0.033291 0.622665 0.613454 O\n0.377335 0.966709 0.386546 O\n0.966709 0.377335 0.386546 O\n0.622665 0.033291 0.613454 O\n0.354362 0.354362 0.998536 O\n0.645638 0.645638 0.001464 O\n",
"nsites": 30,
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"elements": [
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"H",
"N",
"O"
],
"chemical_system": "H-Mo-N-O",
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"density_atomic": 0.09651094907875386,
"volume": 310.8455598703077,
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"formula_full": "Mo2 H16 N4 O8",
"formula_reduced": "MoH8(NO2)2",
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"energy": -179.54253101999998,
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"updated_at": "2021-11-28T01:34:56.533000Z",
"spacegroup": 12
},
{
"id": "mp-1244912",
"created_at": "2022-09-04T14:40:00.842866Z",
"structure_string": "Cr32 O48\n1.0\n9.933175 -0.169992 -0.233758\n-0.166339 9.065365 -0.084704\n-0.238449 -0.086122 10.481749\nCr O\n32 48\ndirect\n0.548483 0.468956 0.518247 Cr\n0.523827 0.116952 0.645392 Cr\n0.723149 0.094204 0.916307 Cr\n0.270971 0.973476 0.443173 Cr\n0.505750 0.328674 0.094846 Cr\n0.868923 0.871650 0.166226 Cr\n0.409751 0.958969 0.871607 Cr\n0.943680 0.729224 0.404002 Cr\n0.357449 0.738545 0.643628 Cr\n0.677524 0.660583 0.056541 Cr\n0.891839 0.597617 0.624475 Cr\n0.188134 0.412409 0.065725 Cr\n0.626009 0.824681 0.375941 Cr\n0.826643 0.346180 0.064847 Cr\n0.939860 0.890744 0.898281 Cr\n0.889967 0.196779 0.738797 Cr\n0.666616 0.753109 0.720923 Cr\n0.067251 0.508055 0.847473 Cr\n0.841924 0.995390 0.521269 Cr\n0.401002 0.617618 0.921908 Cr\n0.303487 0.912277 0.139030 Cr\n0.090425 0.865785 0.679064 Cr\n0.143624 0.113756 0.964711 Cr\n0.766857 0.421521 0.323716 Cr\n0.616679 0.422680 0.797188 Cr\n0.328989 0.335730 0.763933 Cr\n0.077231 0.690712 0.088342 Cr\n0.045436 0.346290 0.537941 Cr\n0.308076 0.296182 0.326771 Cr\n0.361490 0.625333 0.323134 Cr\n0.031975 0.147448 0.267966 Cr\n0.554205 0.121655 0.363844 Cr\n0.205160 0.334452 0.623869 O\n0.384145 0.129895 0.763598 O\n0.985099 0.708506 0.786142 O\n0.860005 0.021606 0.034022 O\n0.959650 0.415283 0.704104 O\n0.907971 0.966654 0.345981 O\n0.058037 0.036536 0.802861 O\n0.003186 0.482870 0.033204 O\n0.649135 0.007700 0.498100 O\n0.812912 0.975516 0.762368 O\n0.107151 0.905083 0.044850 O\n0.126571 0.990628 0.536080 O\n0.457547 0.219630 0.238833 O\n0.133917 0.223555 0.128123 O\n0.327919 0.785018 0.464377 O\n0.208928 0.597654 0.966772 O\n0.404947 0.801238 0.008403 O\n0.967460 0.700812 0.234113 O\n0.553381 0.631123 0.395236 O\n0.681597 0.212271 0.762224 O\n0.872667 0.284314 0.237088 O\n0.659998 0.222808 0.041342 O\n0.349929 0.566697 0.745948 O\n0.880051 0.257819 0.913808 O\n0.795678 0.777173 0.529568 O\n0.365610 0.460153 0.440448 O\n0.057011 0.700383 0.555749 O\n0.257861 0.841203 0.764287 O\n0.175421 0.321833 0.891376 O\n0.497265 0.341667 0.657448 O\n0.485887 0.931434 0.286189 O\n0.597430 0.957524 0.922316 O\n0.867526 0.743134 0.011333 O\n0.330048 0.073911 0.010353 O\n0.709649 0.770919 0.220114 O\n0.235944 0.722090 0.211792 O\n0.460191 0.400211 0.920226 O\n0.340677 0.448144 0.189921 O\n0.207252 0.027305 0.284108 O\n0.119880 0.296759 0.374868 O\n0.667566 0.461221 0.151877 O\n0.897720 0.507329 0.449770 O\n0.604072 0.627525 0.872441 O\n0.644212 0.317908 0.428629 O\n0.501701 0.884201 0.693965 O\n0.701720 0.537119 0.657106 O\n0.905836 0.188245 0.554551 O\n0.401633 0.125910 0.478409 O\n",
"nsites": 80,
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"volume": 942.9781087513529,
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"formula_full": "Cr32 O48",
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"energy": -701.8608534099999,
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"spacegroup": 1
},
{
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