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{
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"results": [
{
"id": "mp-1111989",
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"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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},
{
"id": "mp-1225581",
"created_at": "2022-09-04T14:47:28.857096Z",
"structure_string": "Dy2 Ge2 Pd2\n1.0\n2.197360 5.216729 0.000000\n-2.197360 5.216729 0.000000\n0.000000 4.710468 5.217388\nDy Ge Pd\n2 2 2\ndirect\n0.542319 0.542319 0.698329 Dy\n0.457681 0.457681 0.301671 Dy\n0.839582 0.839582 0.108169 Ge\n0.160418 0.160418 0.891831 Ge\n0.178022 0.178022 0.273120 Pd\n0.821978 0.821978 0.726880 Pd\n",
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"elements": [
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"volume": 119.61416739673005,
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"formula_full": "Dy2 Ge2 Pd2",
"formula_reduced": "DyGePd",
"formula_anonymous": "ABC",
"energy": -34.26568513,
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"updated_at": "2021-11-28T01:38:14.374000Z",
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},
{
"id": "mp-1210834",
"created_at": "2022-09-04T14:47:28.861885Z",
"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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"elements": [
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"density": 2.8020026576404535,
"density_atomic": 0.08449977341959874,
"volume": 461.53969912248783,
"volume_molar": 7.126812908829924,
"formula_full": "Mg7 Si8 O24",
"formula_reduced": "Mg7(SiO3)8",
"formula_anonymous": "A7B8C24",
"energy": -294.23450371,
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"updated_at": "2021-11-28T01:38:12.727000Z",
"spacegroup": 12
},
{
"id": "mp-1211969",
"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",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Hg-K-S",
"density": 5.992143891909067,
"density_atomic": 0.03593719482672824,
"volume": 834.7896975444377,
"volume_molar": 16.7574035453681,
"formula_full": "K4 Hg12 S14",
"formula_reduced": "K2Hg6S7",
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"energy": -84.58151046,
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"updated_at": "2021-11-28T01:38:11.179000Z",
"spacegroup": 113
},
{
"id": "mp-756875",
"created_at": "2022-09-04T14:47:28.914716Z",
"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",
"nsites": 16,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O",
"density": 4.66185770485019,
"density_atomic": 0.10225043305643092,
"volume": 156.47855487487053,
"volume_molar": 5.8895992711115905,
"formula_full": "Li4 Nb1 Cu3 O8",
"formula_reduced": "Li4NbCu3O8",
"formula_anonymous": "AB3C4D8",
"energy": -99.29593643,
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"spacegroup": 12
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{
"id": "mp-1199139",
"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",
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"volume": 1038.9054869681374,
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"formula_full": "Re4 H48 C16 N4 O16",
"formula_reduced": "ReH12C4NO4",
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"energy": -531.38078693,
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"spacegroup": 57
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{
"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",
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},
{
"id": "mp-1002570",
"created_at": "2022-09-04T14:47:28.860747Z",
"structure_string": "K4 Mn4 O8\n1.0\n-5.726162 0.002821 -1.390515\n0.143647 6.343845 -0.581085\n1.353292 -3.212361 -5.576955\nK Mn O\n4 4 8\ndirect\n0.000070 0.499953 0.499890 K\n0.749901 0.000065 0.499965 K\n0.500062 0.499968 0.499888 K\n0.249901 0.000059 0.499973 K\n0.001113 0.999989 0.000051 Mn\n0.748920 0.500048 0.000141 Mn\n0.248934 0.500085 0.000111 Mn\n0.501083 0.999891 0.000109 Mn\n0.250622 0.180152 0.184543 O\n0.999373 0.680274 0.184621 O\n0.750623 0.180167 0.184548 O\n0.499429 0.680352 0.184632 O\n0.250597 0.819702 0.815340 O\n0.999362 0.319794 0.815490 O\n0.750624 0.819671 0.815259 O\n0.499400 0.319800 0.815434 O\n",
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"formula_full": "K4 Mn4 O8",
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{
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"updated_at": "2021-11-28T01:38:13.593000Z",
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},
{
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{
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]
}