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{
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{
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{
"id": "mp-11552",
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"structure_string": "Ti1 Pt1\n1.0\n3.179305 0.000000 0.000000\n0.000000 3.179305 0.000000\n0.000000 0.000000 3.179305\nTi Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Ca6 Ti2 Ni2 O12\n1.0\n6.611011 3.816869 0.000000\n-6.611011 3.816869 0.000000\n0.000000 0.000000 5.397868\nCa Ti Ni O\n6 2 2 12\ndirect\n0.893262 0.106738 0.750000 Ca\n0.393262 0.250000 0.606738 Ca\n0.750000 0.606738 0.893262 Ca\n0.106738 0.893262 0.250000 Ca\n0.606738 0.750000 0.393262 Ca\n0.250000 0.393262 0.106738 Ca\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.250000 0.250000 Ni\n0.250000 0.750000 0.750000 Ni\n0.292865 0.580029 0.458028 O\n0.707135 0.419971 0.541972 O\n0.919971 0.541972 0.207135 O\n0.041972 0.207135 0.419971 O\n0.458028 0.080029 0.292865 O\n0.580029 0.292865 0.958028 O\n0.207135 0.041972 0.919971 O\n0.419971 0.707135 0.041972 O\n0.541972 0.919971 0.707135 O\n0.958028 0.792865 0.580029 O\n0.080029 0.458028 0.792865 O\n0.792865 0.958028 0.080029 O\n",
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{
"id": "mp-1111989",
"created_at": "2022-09-04T14:47:28.850242Z",
"structure_string": "K2 Sc1 Hg1 Br6\n1.0\n0.000000 5.676331 5.676331\n5.676331 0.000000 5.676331\n5.676331 5.676331 0.000000\nK Sc Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.765598 0.234402 0.234402 Br\n0.234402 0.234402 0.765598 Br\n0.234402 0.765598 0.765598 Br\n0.234402 0.765598 0.234402 Br\n0.765598 0.234402 0.765598 Br\n0.765598 0.765598 0.234402 Br\n",
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{
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"structure_string": "Pr3 In1\n1.0\n5.031887 0.000000 0.000000\n0.000000 5.031887 0.000000\n0.000000 0.000000 5.031887\nPr In\n3 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 In\n",
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{
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{
"id": "mp-1210834",
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"structure_string": "Mg7 Si8 O24\n1.0\n9.179784 4.797815 0.000000\n-9.179784 4.797815 0.000000\n0.000000 1.139143 5.239660\nMg Si O\n7 8 24\ndirect\n0.744406 0.255594 0.500000 Mg\n0.255594 0.744406 0.500000 Mg\n0.821691 0.178309 0.000000 Mg\n0.178309 0.821691 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.908279 0.091721 0.500000 Mg\n0.091721 0.908279 0.500000 Mg\n0.629141 0.797157 0.274318 Si\n0.370859 0.202843 0.725682 Si\n0.202843 0.370859 0.725682 Si\n0.797157 0.629141 0.274318 Si\n0.467901 0.128466 0.219918 Si\n0.532099 0.871534 0.780082 Si\n0.871534 0.532099 0.780082 Si\n0.128466 0.467901 0.219918 Si\n0.469165 0.230890 0.442124 O\n0.530835 0.769110 0.557876 O\n0.769110 0.530835 0.557876 O\n0.230890 0.469165 0.442124 O\n0.657755 0.657755 0.269928 O\n0.342245 0.342245 0.730072 O\n0.906572 0.906572 0.684682 O\n0.093428 0.093428 0.315318 O\n0.518303 0.783062 0.065497 O\n0.481697 0.216938 0.934503 O\n0.216938 0.481697 0.934503 O\n0.783062 0.518303 0.065497 O\n0.626981 0.136256 0.232076 O\n0.373019 0.863744 0.767924 O\n0.863744 0.373019 0.767924 O\n0.136256 0.626981 0.232076 O\n0.799483 0.974623 0.207091 O\n0.200517 0.025377 0.792909 O\n0.025377 0.200517 0.792909 O\n0.974623 0.799483 0.207091 O\n0.297476 0.947545 0.285060 O\n0.702524 0.052455 0.714940 O\n0.052455 0.702524 0.714940 O\n0.947545 0.297476 0.285060 O\n",
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"formula_full": "Mg7 Si8 O24",
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{
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"created_at": "2022-09-04T14:47:28.862805Z",
"structure_string": "K4 Hg12 S14\n1.0\n-0.000041 -0.000034 4.168715\n14.150920 0.000040 -0.000139\n0.000040 14.151100 -0.000115\nK Hg S\n4 12 14\ndirect\n0.235958 0.171298 0.671000 K\n0.235953 0.828708 0.329004 K\n0.764038 0.671012 0.828710 K\n0.764036 0.328703 0.170995 K\n0.275461 0.598087 0.098443 Hg\n0.275465 0.401917 0.901562 Hg\n0.724539 0.098442 0.401919 Hg\n0.724537 0.901925 0.598452 Hg\n0.238839 0.067738 0.158871 Hg\n0.238816 0.932245 0.841155 Hg\n0.761164 0.158861 0.932243 Hg\n0.761177 0.432239 0.658864 Hg\n0.761166 0.841137 0.067746 Hg\n0.761180 0.567750 0.341136 Hg\n0.238821 0.341143 0.432234 Hg\n0.238840 0.658880 0.567751 Hg\n0.254644 0.195877 0.034938 S\n0.254638 0.804116 0.965071 S\n0.745355 0.034960 0.804122 S\n0.745361 0.304133 0.534937 S\n0.745358 0.965061 0.195883 S\n0.745354 0.695873 0.465084 S\n0.254640 0.465061 0.304126 S\n0.254650 0.534945 0.695870 S\n0.668863 0.685381 0.185486 S\n0.668858 0.314626 0.814517 S\n0.331146 0.185484 0.314618 S\n0.331144 0.814616 0.685478 S\n0.056563 0.000026 0.500025 S\n0.943438 0.499998 0.000000 S\n",
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{
"id": "mp-756875",
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"structure_string": "Li4 Nb1 Cu3 O8\n1.0\n2.885934 5.439054 0.000000\n-2.885934 5.439054 0.000000\n0.000000 2.973893 4.984425\nLi Nb Cu O\n4 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.728864 0.728864 0.738902 O\n0.779852 0.264467 0.221268 O\n0.225464 0.225464 0.752494 O\n0.271136 0.271136 0.261098 O\n0.264467 0.779852 0.221268 O\n0.220148 0.735533 0.778732 O\n0.774536 0.774536 0.247506 O\n0.735533 0.220148 0.778732 O\n",
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{
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"created_at": "2022-09-04T14:47:28.840456Z",
"structure_string": "Re4 H48 C16 N4 O16\n1.0\n6.152088 0.000000 0.000000\n0.000000 13.321861 0.000000\n-0.017587 0.000000 12.676186\nRe H C N O\n4 48 16 4 16\ndirect\n0.054249 0.250000 0.016079 Re\n0.945751 0.750000 0.983921 Re\n0.053853 0.750000 0.482986 Re\n0.946147 0.250000 0.517014 Re\n0.716287 0.967338 0.364010 H\n0.283713 0.467338 0.635990 H\n0.283713 0.032662 0.635990 H\n0.716287 0.532662 0.364010 H\n0.511410 0.872126 0.347144 H\n0.488590 0.372126 0.652856 H\n0.488590 0.127874 0.652856 H\n0.511410 0.627874 0.347144 H\n0.719184 0.887952 0.248477 H\n0.280816 0.387952 0.751523 H\n0.280816 0.112048 0.751523 H\n0.719184 0.612048 0.248477 H\n0.717290 0.113338 0.252022 H\n0.282710 0.613338 0.747978 H\n0.282710 0.886662 0.747978 H\n0.717290 0.386662 0.252022 H\n0.717826 0.033208 0.137063 H\n0.282174 0.533208 0.862937 H\n0.282174 0.966792 0.862937 H\n0.717826 0.466792 0.137063 H\n0.510988 0.127718 0.152058 H\n0.489012 0.627718 0.847942 H\n0.489012 0.872282 0.847942 H\n0.510988 0.372282 0.152058 H\n0.235607 0.891846 0.214120 H\n0.764393 0.391846 0.785880 H\n0.764393 0.108154 0.785880 H\n0.235607 0.608154 0.214120 H\n0.235396 0.001757 0.130704 H\n0.764604 0.501757 0.869296 H\n0.764604 0.998243 0.869296 H\n0.235396 0.498243 0.130704 H\n0.442713 0.907408 0.115568 H\n0.557287 0.407408 0.884432 H\n0.557287 0.092592 0.884432 H\n0.442713 0.592592 0.115568 H\n0.442502 0.093026 0.384287 H\n0.557498 0.593026 0.615713 H\n0.557498 0.906974 0.615713 H\n0.442502 0.406974 0.384287 H\n0.235719 0.108686 0.285273 H\n0.764281 0.608686 0.714727 H\n0.764281 0.891314 0.714727 H\n0.235719 0.391314 0.285273 H\n0.234944 0.998844 0.368745 H\n0.765056 0.498844 0.631255 H\n0.765056 0.001156 0.631255 H\n0.234944 0.501156 0.368745 H\n0.616926 0.925998 0.306843 C\n0.383074 0.425998 0.693157 C\n0.383074 0.074002 0.693157 C\n0.616926 0.574002 0.306843 C\n0.616810 0.074536 0.193379 C\n0.383190 0.574536 0.806621 C\n0.383190 0.925464 0.806621 C\n0.616810 0.425464 0.193379 C\n0.336323 0.946179 0.171537 C\n0.663677 0.446179 0.828463 C\n0.663677 0.053821 0.828463 C\n0.336323 0.553821 0.171537 C\n0.336199 0.054309 0.328148 C\n0.663801 0.554309 0.671852 C\n0.663801 0.945691 0.671852 C\n0.336199 0.445691 0.328148 C\n0.476258 0.000219 0.249964 N\n0.523742 0.500219 0.750036 N\n0.523742 0.999781 0.750036 N\n0.476258 0.499781 0.249964 N\n0.771067 0.250000 0.003730 O\n0.228933 0.750000 0.996270 O\n0.769864 0.750000 0.493454 O\n0.230136 0.250000 0.506546 O\n0.126110 0.750000 0.348794 O\n0.873890 0.250000 0.651206 O\n0.158654 0.858297 0.544028 O\n0.841346 0.358297 0.455972 O\n0.841346 0.141703 0.455972 O\n0.158654 0.641703 0.544028 O\n0.160946 0.141686 0.956146 O\n0.839054 0.641686 0.043854 O\n0.839054 0.858314 0.043854 O\n0.160946 0.358314 0.956146 O\n0.123150 0.250000 0.151259 O\n0.876850 0.750000 0.848741 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Re",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Re",
"density": 2.0737009226480563,
"density_atomic": 0.08470452904894409,
"volume": 1038.9054869681374,
"volume_molar": 7.109585316884624,
"formula_full": "Re4 H48 C16 N4 O16",
"formula_reduced": "ReH12C4NO4",
"formula_anonymous": "ABC4D4E12",
"energy": -531.38078693,
"energy_per_atom": -6.0384180332954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.94478693,
"band_gap": 4.5007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0510432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.837000Z",
"spacegroup": 57
},
{
"id": "mp-1228345",
"created_at": "2022-09-04T14:47:28.841270Z",
"structure_string": "Dy3 Si3 Ni1\n1.0\n-3.964768 0.000000 0.000000\n0.000000 -4.130134 0.000000\n-1.982384 -2.065067 8.745631\nDy Si Ni\n3 3 1\ndirect\n0.684472 0.184472 0.631056 Dy\n0.318466 0.818466 0.363067 Dy\n0.999416 0.999416 0.001168 Dy\n0.862268 0.362268 0.275463 Si\n0.142691 0.642691 0.714618 Si\n0.559862 0.559862 0.880275 Si\n0.432824 0.432824 0.134352 Ni\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Ni"
],
"chemical_system": "Dy-Ni-Si",
"density": 7.310155350564015,
"density_atomic": 0.04887929898893455,
"volume": 143.20990981447346,
"volume_molar": 12.320431930423782,
"formula_full": "Dy3 Si3 Ni1",
"formula_reduced": "Dy3Si3Ni",
"formula_anonymous": "AB3C3",
"energy": -41.15217972,
"energy_per_atom": -5.878882817142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.36517972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0291693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.661000Z",
"spacegroup": 44
}
]
}