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{
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{
"id": "mp-1183935",
"created_at": "2022-09-04T14:42:05.629127Z",
"structure_string": "Cs1 Ca3\n1.0\n0.000000 4.659316 4.659316\n4.659316 0.000000 4.659316\n4.659316 4.659316 0.000000\nCs Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n",
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"formula_full": "Cs1 Ca3",
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{
"id": "mp-1420476",
"created_at": "2022-09-04T14:40:38.719844Z",
"structure_string": "U2 Br10\n1.0\n7.404878 0.000000 0.000000\n-3.549141 7.202390 0.000000\n-0.154118 -4.131763 10.028050\nU Br\n2 10\ndirect\n0.890050 0.995845 0.210839 U\n0.109950 0.004155 0.789161 U\n0.514095 0.763246 0.422281 Br\n0.485905 0.236754 0.577719 Br\n0.274344 0.217595 0.959002 Br\n0.725656 0.782405 0.040998 Br\n0.261889 0.777524 0.843371 Br\n0.738111 0.222476 0.156629 Br\n0.951681 0.232446 0.751560 Br\n0.048319 0.767554 0.248440 Br\n0.903113 0.773487 0.668270 Br\n0.096887 0.226513 0.331730 Br\n",
"nsites": 12,
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"elements": [
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"volume": 534.8241781643987,
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"formula_full": "U2 Br10",
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"spacegroup": 2
},
{
"id": "mp-1023498",
"created_at": "2022-09-04T14:41:53.554802Z",
"structure_string": "K1 Mg15\n1.0\n3.294652 -5.706504 0.000000\n3.294652 5.706504 0.000000\n0.000000 0.000000 10.487463\nK Mg\n1 15\ndirect\n0.666667 0.333333 0.000000 K\n0.666667 0.333333 0.500000 Mg\n0.169994 0.339988 0.000000 Mg\n0.165214 0.330428 0.500000 Mg\n0.169994 0.830006 0.000000 Mg\n0.165214 0.834786 0.500000 Mg\n0.660012 0.830006 0.000000 Mg\n0.669572 0.834786 0.500000 Mg\n0.009722 0.504861 0.263186 Mg\n0.009722 0.504861 0.736814 Mg\n0.495139 0.504861 0.263186 Mg\n0.495139 0.504861 0.736814 Mg\n0.495139 0.990278 0.263186 Mg\n0.495139 0.990278 0.736814 Mg\n0.000000 0.000000 0.247429 Mg\n0.000000 0.000000 0.752571 Mg\n",
"nsites": 16,
"nelements": 2,
"elements": [
"K",
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"chemical_system": "K-Mg",
"density": 1.6998046401586255,
"density_atomic": 0.040573256883024544,
"volume": 394.34842625843635,
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"formula_full": "K1 Mg15",
"formula_reduced": "KMg15",
"formula_anonymous": "AB15",
"energy": -23.49764508,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.453000Z",
"spacegroup": 187
},
{
"id": "mp-1094490",
"created_at": "2022-09-04T14:46:06.924585Z",
"structure_string": "Mg3 Zn3\n1.0\n2.563598 -4.422606 0.000000\n2.563598 4.422606 0.000000\n0.000000 0.000000 4.822372\nMg Zn\n3 3\ndirect\n0.981695 0.327785 0.000000 Mg\n0.327785 0.981695 0.000000 Mg\n0.355470 0.355470 0.500000 Mg\n0.671769 0.671769 0.000000 Zn\n0.990102 0.673179 0.500000 Zn\n0.673179 0.990102 0.500000 Zn\n",
"nsites": 6,
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"elements": [
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"density": 4.087066397899247,
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"volume": 109.35002320798476,
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"formula_full": "Mg3 Zn3",
"formula_reduced": "MgZn",
"formula_anonymous": "AB",
"energy": -8.81245848,
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"updated_at": "2021-11-28T01:37:17.196000Z",
"spacegroup": 38
},
{
"id": "mp-864767",
"created_at": "2022-09-04T14:43:12.715978Z",
"structure_string": "Yb2 Zn22\n1.0\n-5.336885 5.336885 3.421356\n5.336885 -5.336885 3.421356\n5.336885 5.336885 -3.421356\nYb Zn\n2 22\ndirect\n0.500000 0.500000 0.000000 Yb\n0.750000 0.250000 0.500000 Yb\n0.403457 0.077712 0.083794 Zn\n0.993918 0.319663 0.916206 Zn\n0.256082 0.672288 0.825745 Zn\n0.846543 0.430337 0.174255 Zn\n0.922288 0.596543 0.916206 Zn\n0.680337 0.006082 0.083794 Zn\n0.327712 0.743918 0.174255 Zn\n0.569663 0.153457 0.825745 Zn\n0.846543 0.672288 0.416206 Zn\n0.256082 0.430337 0.583794 Zn\n0.993918 0.077712 0.674255 Zn\n0.403457 0.319663 0.325745 Zn\n0.327712 0.153457 0.583794 Zn\n0.569663 0.743918 0.416206 Zn\n0.922288 0.006082 0.325745 Zn\n0.680337 0.596543 0.674255 Zn\n0.250000 0.750000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.125000 0.875000 0.750000 Zn\n0.125000 0.375000 0.250000 Zn\n0.125000 0.875000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Yb",
"Zn"
],
"chemical_system": "Yb-Zn",
"density": 7.604529492343232,
"density_atomic": 0.06157115424507602,
"volume": 389.7929199844314,
"volume_molar": 9.780782630823595,
"formula_full": "Yb2 Zn22",
"formula_reduced": "YbZn11",
"formula_anonymous": "AB11",
"energy": -35.25720291,
"energy_per_atom": -1.4690501212499998,
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"updated_at": "2021-11-28T01:36:02.606000Z",
"spacegroup": 141
},
{
"id": "mp-1094305",
"created_at": "2022-09-04T14:42:13.485829Z",
"structure_string": "Sr2 Mg4\n1.0\n1.961017 -8.882910 0.000000\n1.961017 8.882910 0.000000\n0.000000 0.000000 5.725930\nSr Mg\n2 4\ndirect\n0.288157 0.711843 0.250000 Sr\n0.711843 0.288157 0.750000 Sr\n0.594236 0.405764 0.250000 Mg\n0.954594 0.045406 0.250000 Mg\n0.045406 0.954594 0.750000 Mg\n0.405764 0.594236 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Mg"
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"chemical_system": "Mg-Sr",
"density": 2.267979888760127,
"density_atomic": 0.03007728283568062,
"volume": 199.48610493771773,
"volume_molar": 20.022223393317788,
"formula_full": "Sr2 Mg4",
"formula_reduced": "SrMg2",
"formula_anonymous": "AB2",
"energy": -8.81461895,
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"total_magnetization": 6.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.633000Z",
"spacegroup": 63
},
{
"id": "mp-1185805",
"created_at": "2022-09-04T14:41:32.452611Z",
"structure_string": "Mg5 Hg1\n1.0\n1.631832 -8.081455 0.000000\n1.631832 8.081455 0.000000\n0.000000 0.000000 5.047677\nMg Hg\n5 1\ndirect\n0.000217 0.999783 0.500000 Mg\n0.670521 0.329479 0.500000 Mg\n0.334648 0.665352 0.500000 Mg\n0.556386 0.443614 0.000000 Mg\n0.883394 0.116606 0.000000 Mg\n0.221504 0.778496 0.000000 Hg\n",
"nsites": 6,
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"elements": [
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"Hg"
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"density": 4.017662856355864,
"density_atomic": 0.04506762725528446,
"volume": 133.13325696099216,
"volume_molar": 13.36245355427241,
"formula_full": "Mg5 Hg1",
"formula_reduced": "Mg5Hg",
"formula_anonymous": "AB5",
"energy": -8.81720424,
"energy_per_atom": -1.46953404,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:27.251000Z",
"spacegroup": 38
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{
"id": "mp-1096260",
"created_at": "2022-09-04T14:46:05.069323Z",
"structure_string": "Li2 In1 Pb1\n1.0\n-5.742488 5.819797 8.290064\n5.742488 -5.819797 8.290064\n5.742488 5.819797 -8.290064\nLi In Pb\n2 1 1\ndirect\n0.000000 0.256150 0.256150 Li\n0.000000 0.743850 0.743850 Li\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"In",
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],
"chemical_system": "In-Li-Pb",
"density": 0.503307374756521,
"density_atomic": 0.0036093931019675913,
"volume": 1108.219550211773,
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"formula_full": "Li2 In1 Pb1",
"formula_reduced": "Li2InPb",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:25.249000Z",
"spacegroup": 71
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{
"id": "mp-1096481",
"created_at": "2022-09-04T14:41:50.142266Z",
"structure_string": "Mg1 Zn2 Ru1\n1.0\n-5.308028 5.864062 9.805868\n5.308028 -5.864062 9.805868\n5.308028 5.864062 -9.805868\nMg Zn Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.266702 0.266702 Zn\n0.000000 0.733298 0.733298 Zn\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
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"density": 0.3484484717746915,
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"volume": 1220.8935310370118,
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"formula_full": "Mg1 Zn2 Ru1",
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"updated_at": "2021-11-28T01:35:26.925000Z",
"spacegroup": 71
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{
"id": "mp-1094909",
"created_at": "2022-09-04T14:47:15.219491Z",
"structure_string": "Mg4 Cd2\n1.0\n1.607080 -8.068170 0.000000\n1.607080 8.068170 0.000000\n0.000000 0.000000 5.085269\nMg Cd\n4 2\ndirect\n0.444570 0.555430 0.250000 Mg\n0.776781 0.223219 0.250000 Mg\n0.223219 0.776781 0.750000 Mg\n0.555430 0.444570 0.750000 Mg\n0.111800 0.888200 0.250000 Cd\n0.888200 0.111800 0.750000 Cd\n",
"nsites": 6,
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"density": 4.055133431911637,
"density_atomic": 0.04549825985925994,
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"formula_full": "Mg4 Cd2",
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{
"id": "mp-18026",
"created_at": "2022-09-04T14:46:22.176005Z",
"structure_string": "Sr2 Zn22\n1.0\n-5.394764 5.394764 3.451289\n5.394764 -5.394764 3.451289\n5.394764 5.394764 -3.451289\nSr Zn\n2 22\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.066764 0.650701 0.828321 Zn\n0.822380 0.238443 0.171679 Zn\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.625000 0.375000 0.750000 Zn\n0.625000 0.375000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.625000 0.875000 0.250000 Zn\n0.822380 0.650701 0.583937 Zn\n0.900701 0.816764 0.328321 Zn\n0.488443 0.572380 0.671679 Zn\n0.066764 0.238443 0.416063 Zn\n0.761557 0.933236 0.583937 Zn\n0.349299 0.177620 0.416063 Zn\n0.427620 0.511557 0.328321 Zn\n0.183236 0.099299 0.671679 Zn\n0.427620 0.099299 0.916063 Zn\n0.349299 0.933236 0.171679 Zn\n0.761557 0.177620 0.828321 Zn\n0.183236 0.511557 0.083937 Zn\n0.488443 0.816764 0.916063 Zn\n0.900701 0.572380 0.083937 Zn\n",
"nsites": 24,
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"elements": [
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"density": 6.671606820846775,
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"volume": 401.77806243234744,
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"formula_full": "Sr2 Zn22",
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{
"id": "mp-1199872",
"created_at": "2022-09-04T14:45:06.927092Z",
"structure_string": "Pr22 Hg90\n1.0\n0.000000 11.224731 11.224731\n11.224731 0.000000 11.224731\n11.224731 11.224731 0.000000\nPr Hg\n22 90\ndirect\n0.000000 0.000000 0.000000 Pr\n0.015977 0.329027 0.639019 Pr\n0.015977 0.015977 0.639019 Pr\n0.329027 0.015977 0.639019 Pr\n0.015977 0.639019 0.329027 Pr\n0.329027 0.639019 0.015977 Pr\n0.015977 0.639019 0.015977 Pr\n0.639019 0.015977 0.015977 Pr\n0.639019 0.329027 0.015977 Pr\n0.639019 0.015977 0.329027 Pr\n0.329027 0.015977 0.015977 Pr\n0.015977 0.015977 0.329027 Pr\n0.015977 0.329027 0.015977 Pr\n0.250000 0.250000 0.250000 Pr\n0.405776 0.405776 0.782671 Pr\n0.405776 0.782671 0.405776 Pr\n0.782671 0.405776 0.405776 Pr\n0.405776 0.405776 0.405776 Pr\n0.661616 0.661616 0.015151 Pr\n0.661616 0.015151 0.661616 Pr\n0.015151 0.661616 0.661616 Pr\n0.661616 0.661616 0.661616 Pr\n0.082900 0.082900 0.751301 Hg\n0.082900 0.751301 0.082900 Hg\n0.751301 0.082900 0.082900 Hg\n0.082900 0.082900 0.082900 Hg\n0.914577 0.914577 0.256268 Hg\n0.914577 0.256268 0.914577 Hg\n0.256268 0.914577 0.914577 Hg\n0.914577 0.914577 0.914577 Hg\n0.153617 0.153617 0.846383 Hg\n0.846383 0.153617 0.846383 Hg\n0.153617 0.846383 0.846383 Hg\n0.846383 0.846383 0.153617 Hg\n0.153617 0.846383 0.153617 Hg\n0.846383 0.153617 0.153617 Hg\n0.391761 0.199746 0.016732 Hg\n0.391761 0.391761 0.016732 Hg\n0.199746 0.391761 0.016732 Hg\n0.391761 0.016732 0.199746 Hg\n0.199746 0.016732 0.391761 Hg\n0.391761 0.016732 0.391761 Hg\n0.016732 0.391761 0.391761 Hg\n0.016732 0.199746 0.391761 Hg\n0.016732 0.391761 0.199746 Hg\n0.199746 0.391761 0.391761 Hg\n0.391761 0.391761 0.199746 Hg\n0.391761 0.199746 0.391761 Hg\n0.162481 0.162481 0.512556 Hg\n0.162481 0.512556 0.162481 Hg\n0.512556 0.162481 0.162481 Hg\n0.162481 0.162481 0.162481 Hg\n0.258368 0.615171 0.868094 Hg\n0.258368 0.258368 0.868094 Hg\n0.615171 0.258368 0.868094 Hg\n0.258368 0.868094 0.615171 Hg\n0.615171 0.868094 0.258368 Hg\n0.258368 0.868094 0.258368 Hg\n0.868094 0.258368 0.258368 Hg\n0.868094 0.615171 0.258368 Hg\n0.868094 0.258368 0.615171 Hg\n0.615171 0.258368 0.258368 Hg\n0.258368 0.258368 0.615171 Hg\n0.258368 0.615171 0.258368 Hg\n0.500000 0.500000 0.500000 Hg\n0.642046 0.449766 0.266142 Hg\n0.642046 0.642046 0.266142 Hg\n0.449766 0.642046 0.266142 Hg\n0.642046 0.266142 0.449766 Hg\n0.449766 0.266142 0.642046 Hg\n0.642046 0.266142 0.642046 Hg\n0.266142 0.642046 0.642046 Hg\n0.266142 0.449766 0.642046 Hg\n0.266142 0.642046 0.449766 Hg\n0.449766 0.642046 0.642046 Hg\n0.642046 0.642046 0.449766 Hg\n0.642046 0.449766 0.642046 Hg\n0.511767 0.837254 0.139213 Hg\n0.511767 0.511767 0.139213 Hg\n0.837254 0.511767 0.139213 Hg\n0.511767 0.139213 0.837254 Hg\n0.837254 0.139213 0.511767 Hg\n0.511767 0.139213 0.511767 Hg\n0.139213 0.511767 0.511767 Hg\n0.139213 0.837254 0.511767 Hg\n0.139213 0.511767 0.837254 Hg\n0.837254 0.511767 0.511767 Hg\n0.511767 0.511767 0.837254 Hg\n0.511767 0.837254 0.511767 Hg\n0.750000 0.750000 0.750000 Hg\n0.827861 0.827861 0.516417 Hg\n0.827861 0.516417 0.827861 Hg\n0.516417 0.827861 0.827861 Hg\n0.827861 0.827861 0.827861 Hg\n0.911512 0.911512 0.588488 Hg\n0.588488 0.911512 0.588488 Hg\n0.911512 0.588488 0.588488 Hg\n0.588488 0.588488 0.911512 Hg\n0.911512 0.588488 0.911512 Hg\n0.588488 0.911512 0.911512 Hg\n0.764603 0.066151 0.404644 Hg\n0.764603 0.764603 0.404644 Hg\n0.066151 0.764603 0.404644 Hg\n0.764603 0.404644 0.066151 Hg\n0.066151 0.404644 0.764603 Hg\n0.764603 0.404644 0.764603 Hg\n0.404644 0.764603 0.764603 Hg\n0.404644 0.066151 0.764603 Hg\n0.404644 0.764603 0.066151 Hg\n0.066151 0.764603 0.764603 Hg\n0.764603 0.764603 0.066151 Hg\n0.764603 0.066151 0.764603 Hg\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Pr",
"Hg"
],
"chemical_system": "Hg-Pr",
"density": 12.4183714946937,
"density_atomic": 0.03959681013183537,
"volume": 2828.5106711147246,
"volume_molar": 15.208651252334766,
"formula_full": "Pr22 Hg90",
"formula_reduced": "Pr11Hg45",
"formula_anonymous": "A11B45",
"energy": -164.86665163,
"energy_per_atom": -1.4720236752678573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.86665163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3403596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.031000Z",
"spacegroup": 216
}
]
}