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{
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{
"id": "mp-1200672",
"created_at": "2022-09-04T14:40:17.581943Z",
"structure_string": "Sm20 Pb16\n1.0\n8.377978 0.000000 0.000000\n0.000000 8.486563 0.000000\n0.000000 0.000000 16.060571\nSm Pb\n20 16\ndirect\n0.622390 0.159795 0.619103 Sm\n0.122390 0.340205 0.880897 Sm\n0.377610 0.840205 0.119103 Sm\n0.877610 0.659795 0.380897 Sm\n0.377610 0.840205 0.380897 Sm\n0.877610 0.659795 0.119103 Sm\n0.622390 0.159795 0.880897 Sm\n0.122390 0.340205 0.619103 Sm\n0.468538 0.678509 0.600956 Sm\n0.968538 0.821491 0.899044 Sm\n0.531462 0.321491 0.100956 Sm\n0.031462 0.178509 0.399044 Sm\n0.531462 0.321491 0.399044 Sm\n0.031462 0.178509 0.100956 Sm\n0.468538 0.678509 0.899044 Sm\n0.968538 0.821491 0.600956 Sm\n0.791708 0.496893 0.750000 Sm\n0.291708 0.003107 0.750000 Sm\n0.208292 0.503107 0.250000 Sm\n0.708292 0.996893 0.250000 Sm\n0.719430 0.968061 0.457018 Pb\n0.219430 0.531939 0.042982 Pb\n0.280570 0.031939 0.957018 Pb\n0.780570 0.468061 0.542982 Pb\n0.280570 0.031939 0.542982 Pb\n0.780570 0.468061 0.957018 Pb\n0.719430 0.968061 0.042982 Pb\n0.219430 0.531939 0.457018 Pb\n0.426750 0.373515 0.750000 Pb\n0.926750 0.126485 0.750000 Pb\n0.573250 0.626485 0.250000 Pb\n0.073250 0.873515 0.250000 Pb\n0.659494 0.851647 0.750000 Pb\n0.159494 0.648353 0.750000 Pb\n0.340506 0.148353 0.250000 Pb\n0.840506 0.351647 0.250000 Pb\n",
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"spacegroup": 62
},
{
"id": "mp-1189701",
"created_at": "2022-09-04T14:40:17.585899Z",
"structure_string": "Sr4 Hg12\n1.0\n0.000000 9.931218 0.000000\n0.000000 0.000000 6.867008\n6.790568 0.000000 0.000000\nSr Hg\n4 12\ndirect\n0.250000 0.033095 0.008891 Sr\n0.250000 0.466905 0.508891 Sr\n0.750000 0.966905 0.991109 Sr\n0.750000 0.533095 0.491109 Sr\n0.990164 0.230450 0.732366 Hg\n0.509836 0.269550 0.232366 Hg\n0.490164 0.769550 0.267634 Hg\n0.009836 0.730450 0.767634 Hg\n0.009836 0.769550 0.267634 Hg\n0.490164 0.730450 0.767634 Hg\n0.509836 0.230450 0.732366 Hg\n0.990164 0.269550 0.232366 Hg\n0.250000 0.971576 0.512990 Hg\n0.250000 0.528424 0.012990 Hg\n0.750000 0.028424 0.487010 Hg\n0.750000 0.471576 0.987010 Hg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Hg-Sr",
"density": 9.887759559450572,
"density_atomic": 0.03454966268070299,
"volume": 463.1014822884646,
"volume_molar": 17.430389453161126,
"formula_full": "Sr4 Hg12",
"formula_reduced": "SrHg3",
"formula_anonymous": "AB3",
"energy": -16.71417109,
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},
{
"id": "mp-1226290",
"created_at": "2022-09-04T14:40:17.591699Z",
"structure_string": "Cr1 Fe3 As4\n1.0\n0.000000 -3.454286 0.000000\n-5.383824 0.000000 0.003426\n0.004141 0.000000 -6.037625\nCr Fe As\n1 3 4\ndirect\n0.750000 0.497051 0.702120 Cr\n0.750000 0.003511 0.792527 Fe\n0.250000 0.502652 0.306195 Fe\n0.250000 0.003439 0.202282 Fe\n0.750000 0.292066 0.087093 As\n0.750000 0.806114 0.411099 As\n0.250000 0.707438 0.923493 As\n0.250000 0.187728 0.575190 As\n",
"nsites": 8,
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"elements": [
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"Fe",
"As"
],
"chemical_system": "As-Cr-Fe",
"density": 7.678622673141639,
"density_atomic": 0.0712483636958563,
"volume": 112.28328041539666,
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"formula_full": "Cr1 Fe3 As4",
"formula_reduced": "CrFe3As4",
"formula_anonymous": "AB3C4",
"energy": -55.25711779,
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"updated_at": "2021-11-28T01:34:53.791000Z",
"spacegroup": 6
},
{
"id": "mp-1046180",
"created_at": "2022-09-04T14:40:17.593358Z",
"structure_string": "Sr2 Ti2 P4 O16\n1.0\n5.495681 0.000000 0.000000\n-1.071503 7.150254 0.000000\n-1.874768 -3.236909 8.430569\nSr Ti P O\n2 2 4 16\ndirect\n0.238806 0.769434 0.042772 Sr\n0.761194 0.230566 0.957228 Sr\n0.660279 0.836758 0.559448 Ti\n0.339721 0.163242 0.440552 Ti\n0.419473 0.436438 0.230312 P\n0.580527 0.563562 0.769688 P\n0.843988 0.034010 0.304753 P\n0.156012 0.965990 0.695247 P\n0.825245 0.553358 0.875510 O\n0.649111 0.461457 0.168341 O\n0.620196 0.766149 0.733892 O\n0.944459 0.090890 0.694464 O\n0.350889 0.538543 0.831659 O\n0.983583 0.758425 0.573084 O\n0.016417 0.241575 0.426916 O\n0.279060 0.983498 0.863278 O\n0.379804 0.233851 0.266108 O\n0.720940 0.016502 0.136722 O\n0.174755 0.446642 0.124490 O\n0.472138 0.609035 0.399392 O\n0.527862 0.390965 0.600608 O\n0.622756 0.975578 0.381978 O\n0.055541 0.909110 0.305536 O\n0.377244 0.024422 0.618022 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "O-P-Sr-Ti",
"density": 3.262394214447704,
"density_atomic": 0.0724454924620339,
"volume": 331.283551044636,
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"formula_full": "Sr2 Ti2 P4 O16",
"formula_reduced": "SrTi(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.95778711,
"energy_per_atom": -8.081574462916667,
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"updated_at": "2021-11-28T01:34:54.162000Z",
"spacegroup": 2
},
{
"id": "mp-1191108",
"created_at": "2022-09-04T14:40:17.595262Z",
"structure_string": "Sm6 Rh18\n1.0\n2.658886 -4.605326 0.000000\n2.658886 4.605326 0.000000\n0.000000 0.000000 17.640351\nSm Rh\n6 18\ndirect\n0.333333 0.666667 0.957902 Sm\n0.666667 0.333333 0.042098 Sm\n0.666667 0.333333 0.457902 Sm\n0.333333 0.666667 0.542098 Sm\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n0.166931 0.833069 0.373003 Rh\n0.166931 0.333862 0.373003 Rh\n0.666138 0.833069 0.373003 Rh\n0.833069 0.166931 0.626997 Rh\n0.833069 0.666138 0.626997 Rh\n0.333862 0.166931 0.626997 Rh\n0.833069 0.166931 0.873003 Rh\n0.833069 0.666138 0.873003 Rh\n0.333862 0.166931 0.873003 Rh\n0.166931 0.833069 0.126997 Rh\n0.166931 0.333862 0.126997 Rh\n0.666138 0.833069 0.126997 Rh\n0.333333 0.666667 0.250000 Rh\n0.666667 0.333333 0.750000 Rh\n0.000000 0.000000 0.250000 Rh\n0.000000 0.000000 0.750000 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Rh-Sm",
"density": 10.587370133021182,
"density_atomic": 0.05555382010737392,
"volume": 432.0134952666265,
"volume_molar": 10.840191994646743,
"formula_full": "Sm6 Rh18",
"formula_reduced": "SmRh3",
"formula_anonymous": "AB3",
"energy": -173.60957172,
"energy_per_atom": -7.233732154999999,
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"spacegroup": 194
},
{
"id": "mp-30343",
"created_at": "2022-09-04T14:40:17.596154Z",
"structure_string": "In1 Ag3\n1.0\n4.247110 0.000000 0.000000\n0.000000 4.247110 0.000000\n0.000000 0.000000 4.247110\nIn Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.503016923378139,
"density_atomic": 0.0522130981176812,
"volume": 76.60912959013744,
"volume_molar": 11.53377404732222,
"formula_full": "In1 Ag3",
"formula_reduced": "InAg3",
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"energy": -11.38286783,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:00.521000Z",
"spacegroup": 221
},
{
"id": "mp-779274",
"created_at": "2022-09-04T14:40:17.601932Z",
"structure_string": "Mn8 O14 F2\n1.0\n8.924013 0.000000 0.000000\n0.000000 5.476656 0.003590\n0.000000 0.003392 4.961932\nMn O F\n8 14 2\ndirect\n0.001933 0.168615 0.253402 Mn\n0.002200 0.856206 0.739979 Mn\n0.247800 0.356206 0.739979 Mn\n0.248067 0.668615 0.253402 Mn\n0.499357 0.853236 0.752390 Mn\n0.509795 0.128828 0.254562 Mn\n0.750643 0.353236 0.752390 Mn\n0.740205 0.628828 0.254562 Mn\n0.113582 0.116352 0.918725 O\n0.111429 0.898110 0.415091 O\n0.138571 0.398110 0.415091 O\n0.136418 0.616353 0.918725 O\n0.367758 0.615153 0.578096 O\n0.386835 0.109274 0.575165 O\n0.387737 0.890972 0.078448 O\n0.620647 0.105218 0.924022 O\n0.619563 0.881380 0.427905 O\n0.630437 0.381380 0.427905 O\n0.629353 0.605218 0.924022 O\n0.862263 0.390972 0.078448 O\n0.863165 0.609274 0.575165 O\n0.882242 0.115153 0.578096 O\n0.375411 0.376653 0.082217 F\n0.874589 0.876653 0.082217 F\n",
"nsites": 24,
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"elements": [
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"formula_full": "Mn8 O14 F2",
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"spacegroup": 7
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{
"id": "mp-1428",
"created_at": "2022-09-04T14:40:17.606442Z",
"structure_string": "Ni10 Ge6\n1.0\n3.360712 5.409949 0.000000\n-3.360712 5.409949 0.000000\n0.000000 3.268091 5.443580\nNi Ge\n10 6\ndirect\n0.671166 0.183408 0.145190 Ni\n0.816592 0.328834 0.354810 Ni\n0.328834 0.816592 0.854810 Ni\n0.183408 0.671166 0.645190 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.737701 0.913376 0.583983 Ni\n0.086624 0.262299 0.916017 Ni\n0.262299 0.086624 0.416017 Ni\n0.913376 0.737701 0.083983 Ni\n0.895703 0.104297 0.750000 Ge\n0.104297 0.895703 0.250000 Ge\n0.582740 0.714647 0.453334 Ge\n0.285353 0.417260 0.046666 Ge\n0.417260 0.285353 0.546666 Ge\n0.714647 0.582740 0.953334 Ge\n",
"nsites": 16,
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"density": 8.580047725645722,
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"formula_full": "Ni10 Ge6",
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"spacegroup": 15
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{
"id": "mp-1027845",
"created_at": "2022-09-04T14:40:17.611008Z",
"structure_string": "Mg14 Zr1 Si1\n1.0\n6.358473 0.115255 0.000000\n-3.079423 5.333716 0.000000\n0.000000 0.000000 10.206017\nMg Zr Si\n14 1 1\ndirect\n0.166533 0.333266 0.625000 Mg\n0.164989 0.832494 0.625000 Mg\n0.664676 0.329781 0.125000 Mg\n0.665219 0.333881 0.625000 Mg\n0.664676 0.834894 0.125000 Mg\n0.665219 0.831337 0.625000 Mg\n0.332559 0.164601 0.371983 Mg\n0.332559 0.164601 0.878017 Mg\n0.332559 0.667959 0.371983 Mg\n0.332559 0.667959 0.878017 Mg\n0.836854 0.168428 0.376571 Mg\n0.836854 0.168428 0.873429 Mg\n0.838588 0.669294 0.370008 Mg\n0.838588 0.669294 0.879992 Mg\n0.159507 0.329753 0.125000 Zr\n0.168063 0.834031 0.125000 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.181973088759595,
"density_atomic": 0.04574668480063435,
"volume": 349.752120175015,
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"formula_full": "Mg14 Zr1 Si1",
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{
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"created_at": "2022-09-04T14:40:17.616622Z",
"structure_string": "Tb4 Mg1 Al2 Fe2 O12\n1.0\n5.429365 0.054203 -0.185631\n0.047288 5.826823 0.232511\n-0.286318 0.310988 8.345332\nTb Mg Al Fe O\n4 1 2 2 12\ndirect\n0.520395 0.628738 0.280439 Tb\n0.932481 0.117920 0.293557 Tb\n0.477043 0.406411 0.730641 Tb\n0.050611 0.917595 0.720221 Tb\n0.383133 0.219684 0.115149 Mg\n0.970010 0.507735 0.546816 Al\n0.530465 0.900230 0.917861 Al\n0.969325 0.547311 0.007075 Fe\n0.487280 0.007679 0.506721 Fe\n0.328807 0.978677 0.281263 O\n0.173087 0.440276 0.210500 O\n0.656247 0.016835 0.738639 O\n0.872535 0.537377 0.757734 O\n0.745638 0.855085 0.085751 O\n0.704420 0.348238 0.464090 O\n0.164875 0.224439 0.561011 O\n0.329342 0.668052 0.895989 O\n0.294231 0.127232 0.904535 O\n0.265183 0.671184 0.561980 O\n0.813087 0.801909 0.458933 O\n0.694306 0.363105 0.121810 O\n",
"nsites": 21,
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"elements": [
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"formula_full": "Tb4 Mg1 Al2 Fe2 O12",
"formula_reduced": "Tb4MgAl2(FeO6)2",
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{
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"created_at": "2022-09-04T14:40:17.619089Z",
"structure_string": "Eu1 Ga4\n1.0\n-2.228714 2.228714 5.357545\n2.228714 -2.228714 5.357545\n2.228714 2.228714 -5.357545\nEu Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.617088 0.617088 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.382912 0.382912 0.000000 Ga\n",
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"volume": 106.44726347994518,
"volume_molar": 12.820808083860744,
"formula_full": "Eu1 Ga4",
"formula_reduced": "EuGa4",
"formula_anonymous": "AB4",
"energy": -24.63986528,
"energy_per_atom": -4.927973056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.63986528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9885102,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.802000Z",
"spacegroup": 139
},
{
"id": "mp-759771",
"created_at": "2022-09-04T14:40:17.619712Z",
"structure_string": "Li2 Ni2 P6 O18\n1.0\n6.792980 0.000000 0.000000\n0.792339 7.062097 0.000000\n1.453783 0.621482 7.056047\nLi Ni P O\n2 2 6 18\ndirect\n0.914183 0.724204 0.870915 Li\n0.085817 0.275796 0.129085 Li\n0.438606 0.837685 0.852293 Ni\n0.561394 0.162315 0.147707 Ni\n0.763797 0.849906 0.453251 P\n0.143489 0.706417 0.221185 P\n0.575566 0.620373 0.220823 P\n0.424434 0.379627 0.779177 P\n0.856511 0.293583 0.778815 P\n0.236203 0.150094 0.546749 P\n0.281092 0.970727 0.665244 O\n0.710905 0.845810 0.666433 O\n0.188543 0.865640 0.066554 O\n0.622702 0.767582 0.051905 O\n0.002521 0.789818 0.408624 O\n0.668054 0.673054 0.392924 O\n0.340474 0.645208 0.313924 O\n0.361678 0.583342 0.810929 O\n0.944938 0.461759 0.823716 O\n0.055062 0.538241 0.176284 O\n0.638322 0.416658 0.189071 O\n0.659526 0.354792 0.686076 O\n0.331946 0.326946 0.607076 O\n0.997479 0.210182 0.591376 O\n0.377298 0.232418 0.948095 O\n0.811457 0.134360 0.933446 O\n0.289095 0.154190 0.333567 O\n0.718908 0.029273 0.334756 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9683915157460037,
"density_atomic": 0.08271848126002329,
"volume": 338.49751075558027,
"volume_molar": 7.280284488141851,
"formula_full": "Li2 Ni2 P6 O18",
"formula_reduced": "LiNi(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -205.48956388,
"energy_per_atom": -7.338912995714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -188.04156388,
"band_gap": 3.521,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.559000Z",
"spacegroup": 2
}
]
}