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{
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{
"id": "mp-1184241",
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"structure_string": "Er1 Mg5\n1.0\n1.607809 -8.533349 0.000000\n1.607809 8.533349 0.000000\n0.000000 0.000000 5.369776\nEr Mg\n1 5\ndirect\n0.220671 0.779329 0.000000 Er\n0.001423 0.998577 0.500000 Mg\n0.663642 0.336358 0.500000 Mg\n0.335985 0.664015 0.500000 Mg\n0.552480 0.447520 0.000000 Mg\n0.892466 0.107534 0.000000 Mg\n",
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{
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"structure_string": "Mg12 Si10\n1.0\n4.228059 0.000000 0.000000\n0.048900 6.860472 0.000000\n0.422589 0.501054 14.319435\nMg Si\n12 10\ndirect\n0.577312 0.377103 0.047668 Mg\n0.547598 0.822679 0.431266 Mg\n0.089821 0.231612 0.727455 Mg\n0.563588 0.987574 0.217591 Mg\n0.556520 0.474584 0.288948 Mg\n0.595618 0.505561 0.806263 Mg\n0.063264 0.999050 0.556223 Mg\n0.038240 0.505247 0.487849 Mg\n0.068986 0.648903 0.147615 Mg\n0.587805 0.043977 0.881679 Mg\n0.090116 0.689911 0.929120 Mg\n0.077139 0.045778 0.050727 Mg\n0.543691 0.222695 0.443156 Si\n0.593516 0.297653 0.609933 Si\n0.086429 0.306258 0.909099 Si\n0.061334 0.273300 0.196071 Si\n0.058323 0.768230 0.322447 Si\n0.460581 0.666092 0.610901 Si\n0.102261 0.762350 0.740475 Si\n0.054024 0.122006 0.352988 Si\n0.578632 0.790211 0.042665 Si\n0.601650 0.962885 0.696333 Si\n",
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{
"id": "mp-13378",
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"structure_string": "Tb4 Zn4 Rh4\n1.0\n4.064674 0.000000 0.000000\n0.000000 6.962575 0.000000\n0.000000 0.000000 8.155527\nTb Zn Rh\n4 4 4\ndirect\n0.250000 0.538530 0.184429 Tb\n0.750000 0.461470 0.815571 Tb\n0.250000 0.038530 0.315571 Tb\n0.750000 0.961470 0.684429 Tb\n0.250000 0.137097 0.936552 Zn\n0.750000 0.862903 0.063448 Zn\n0.250000 0.637097 0.563448 Zn\n0.750000 0.362903 0.436552 Zn\n0.750000 0.744349 0.376826 Rh\n0.250000 0.255651 0.623174 Rh\n0.750000 0.244349 0.123174 Rh\n0.250000 0.755651 0.876826 Rh\n",
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"volume": 230.80628764353256,
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"formula_full": "Tb4 Zn4 Rh4",
"formula_reduced": "TbZnRh",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "mp-726709",
"created_at": "2022-09-04T14:39:47.863046Z",
"structure_string": "Ti1 N2 Cl6\n1.0\n0.000000 4.835711 4.835711\n4.835711 0.000000 4.835711\n4.835711 4.835711 0.000000\nTi N Cl\n1 2 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.742045 0.742045 0.257955 Cl\n0.257955 0.742045 0.257955 Cl\n0.742045 0.257955 0.257955 Cl\n0.257955 0.257955 0.742045 Cl\n0.742045 0.257955 0.742045 Cl\n0.257955 0.742045 0.742045 Cl\n",
"nsites": 9,
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"formula_full": "Ti1 N2 Cl6",
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"energy": -34.80836206,
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{
"id": "mp-21673",
"created_at": "2022-09-04T14:39:47.885462Z",
"structure_string": "Ge16 Pt24\n1.0\n6.997531 0.000000 0.000000\n0.000000 7.651889 0.000000\n0.000000 0.000000 12.405758\nGe Pt\n16 24\ndirect\n0.872747 0.750000 0.006013 Ge\n0.372747 0.250000 0.493987 Ge\n0.127253 0.250000 0.993987 Ge\n0.627253 0.750000 0.506013 Ge\n0.378666 0.750000 0.009678 Ge\n0.878666 0.250000 0.490322 Ge\n0.621334 0.250000 0.990322 Ge\n0.121334 0.750000 0.509678 Ge\n0.625494 0.472915 0.254397 Ge\n0.125494 0.527085 0.245603 Ge\n0.374506 0.972915 0.745603 Ge\n0.874506 0.027085 0.754397 Ge\n0.374506 0.527085 0.745603 Ge\n0.874506 0.472915 0.754397 Ge\n0.625494 0.027085 0.254397 Ge\n0.125494 0.972915 0.245603 Ge\n0.845315 0.750000 0.215987 Pt\n0.345315 0.250000 0.284013 Pt\n0.154685 0.250000 0.784013 Pt\n0.654685 0.750000 0.715987 Pt\n0.409055 0.750000 0.217948 Pt\n0.909055 0.250000 0.282052 Pt\n0.590945 0.250000 0.782052 Pt\n0.090945 0.750000 0.717948 Pt\n0.871614 0.059317 0.088266 Pt\n0.371614 0.940683 0.411734 Pt\n0.128386 0.559317 0.911734 Pt\n0.628386 0.440683 0.588266 Pt\n0.128386 0.940683 0.911734 Pt\n0.628386 0.059317 0.588266 Pt\n0.871614 0.440683 0.088266 Pt\n0.371614 0.559317 0.411734 Pt\n0.377136 0.058614 0.091025 Pt\n0.877136 0.941386 0.408975 Pt\n0.622864 0.558614 0.908975 Pt\n0.122864 0.441386 0.591025 Pt\n0.622864 0.941386 0.908975 Pt\n0.122864 0.058614 0.591025 Pt\n0.377136 0.441386 0.091025 Pt\n0.877136 0.558614 0.408975 Pt\n",
"nsites": 40,
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"elements": [
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"density": 14.609707841579983,
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"formula_full": "Ge16 Pt24",
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"updated_at": "2021-11-28T01:34:37.220000Z",
"spacegroup": 62
},
{
"id": "mp-1207500",
"created_at": "2022-09-04T14:39:47.893235Z",
"structure_string": "Zn5 H2 N2 O14\n1.0\n3.104827 9.438201 0.000000\n-3.104827 9.438201 0.000000\n0.000000 0.359095 5.315657\nZn H N O\n5 2 2 14\ndirect\n0.756950 0.243050 0.000000 Zn\n0.243050 0.756950 0.000000 Zn\n0.907876 0.907876 0.514086 Zn\n0.092124 0.092124 0.485914 Zn\n0.500000 0.500000 0.500000 Zn\n0.820103 0.820103 0.491432 H\n0.179897 0.179897 0.508568 H\n0.721325 0.721325 0.998086 N\n0.278675 0.278675 0.001914 N\n0.309159 0.802762 0.321581 O\n0.690841 0.197238 0.678419 O\n0.197238 0.690841 0.678419 O\n0.802762 0.309159 0.321581 O\n0.306633 0.306633 0.208303 O\n0.693367 0.693367 0.791697 O\n0.943921 0.943921 0.164990 O\n0.056079 0.056079 0.835010 O\n0.684904 0.684904 0.202823 O\n0.315096 0.315096 0.797177 O\n0.450576 0.450576 0.176490 O\n0.549424 0.549424 0.823510 O\n0.788189 0.788189 0.001789 O\n0.211811 0.211811 0.998211 O\n",
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"elements": [
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"formula_full": "Zn5 H2 N2 O14",
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"spacegroup": 12
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{
"id": "mp-1207950",
"created_at": "2022-09-04T14:39:47.904735Z",
"structure_string": "U10 Sb8\n1.0\n4.654774 -8.062306 0.000000\n4.654774 8.062306 0.000000\n0.000000 0.000000 6.143733\nU Sb\n10 8\ndirect\n0.333333 0.666667 0.000000 U\n0.666667 0.333333 0.000000 U\n0.666667 0.333333 0.500000 U\n0.333333 0.666667 0.500000 U\n0.288411 0.000000 0.250000 U\n0.711589 0.000000 0.750000 U\n0.000000 0.288411 0.250000 U\n0.000000 0.711589 0.750000 U\n0.711589 0.711589 0.250000 U\n0.288411 0.288411 0.750000 U\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.622583 0.000000 0.250000 Sb\n0.377417 0.000000 0.750000 Sb\n0.000000 0.622583 0.250000 Sb\n0.000000 0.377417 0.750000 Sb\n0.377417 0.377417 0.250000 Sb\n0.622583 0.622583 0.750000 Sb\n",
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{
"id": "mp-21750",
"created_at": "2022-09-04T14:39:47.934559Z",
"structure_string": "Lu6 Ge26 Rh8\n1.0\n8.986592 0.000000 0.000000\n0.000000 8.986592 0.000000\n0.000000 0.000000 8.986592\nLu Ge Rh\n6 26 8\ndirect\n0.000000 0.250000 0.500000 Lu\n0.000000 0.750000 0.500000 Lu\n0.500000 0.000000 0.750000 Lu\n0.500000 0.000000 0.250000 Lu\n0.750000 0.500000 0.000000 Lu\n0.250000 0.500000 0.000000 Lu\n0.500000 0.354681 0.190117 Ge\n0.500000 0.645319 0.809883 Ge\n0.354681 0.190117 0.500000 Ge\n0.645319 0.190117 0.500000 Ge\n0.190117 0.500000 0.354681 Ge\n0.809883 0.500000 0.354681 Ge\n0.000000 0.690117 0.145319 Ge\n0.000000 0.309883 0.854681 Ge\n0.000000 0.690117 0.854681 Ge\n0.309883 0.854681 0.000000 Ge\n0.854681 0.000000 0.690117 Ge\n0.854681 0.000000 0.309883 Ge\n0.690117 0.145319 0.000000 Ge\n0.145319 0.000000 0.690117 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.309883 0.145319 Ge\n0.500000 0.354681 0.809883 Ge\n0.500000 0.645319 0.190117 Ge\n0.645319 0.809883 0.500000 Ge\n0.354681 0.809883 0.500000 Ge\n0.190117 0.500000 0.645319 Ge\n0.809883 0.500000 0.645319 Ge\n0.145319 0.000000 0.309883 Ge\n0.309883 0.145319 0.000000 Ge\n0.690117 0.854681 0.000000 Ge\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.750000 0.250000 Rh\n0.750000 0.250000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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"formula_full": "Lu6 Ge26 Rh8",
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{
"id": "mp-1522656",
"created_at": "2022-09-04T14:39:47.896653Z",
"structure_string": "Ba2 Sr2 Tb2 Ti2 O12\n1.0\n5.962311 -0.006176 -0.003868\n-0.006285 5.950128 -0.002440\n-0.005557 -0.003533 8.429645\nBa Sr Tb Ti O\n2 2 2 2 12\ndirect\n0.500730 0.503704 0.250005 Ba\n0.499270 0.496296 0.749995 Ba\n0.000078 0.004144 0.250148 Sr\n-0.000078 0.995856 0.749852 Sr\n0.000000 0.500000 -0.000000 Tb\n0.500000 -0.000000 0.500000 Tb\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.248194 0.216238 0.984728 O\n0.244027 0.723224 0.514352 O\n0.751806 0.783762 0.015272 O\n0.755973 0.276776 0.485648 O\n0.277268 0.755603 0.985280 O\n0.215861 0.247749 0.514777 O\n0.722732 0.244397 0.014720 O\n0.784139 0.752251 0.485223 O\n0.467567 0.998815 0.233718 O\n0.025583 0.497310 0.266200 O\n0.532433 0.001185 0.766282 O\n0.974418 0.502690 0.733800 O\n",
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{
"id": "mp-1100633",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.441282 4.892295 0.000000\n-1.441282 4.892295 0.000000\n0.000000 3.041513 20.510072\nLi Mn Co O\n9 2 5 16\ndirect\n0.247310 0.247310 0.069946 Li\n0.756466 0.756466 0.183891 Li\n0.257778 0.257778 0.310050 Li\n0.755062 0.755062 0.434191 Li\n0.253814 0.253814 0.557130 Li\n0.746049 0.746049 0.688076 Li\n0.249751 0.249751 0.816634 Li\n0.742042 0.742042 0.940798 Li\n0.495767 0.495767 0.124480 Li\n0.992797 0.992797 0.006443 Mn\n0.502810 0.502810 0.624158 Mn\n0.012304 0.012304 0.239721 Co\n0.498824 0.498824 0.371339 Co\n0.009174 0.009174 0.495003 Co\n0.993542 0.993542 0.753755 Co\n0.493824 0.493824 0.878474 Co\n0.385168 0.385168 0.972007 O\n0.882114 0.882114 0.085748 O\n0.392139 0.392139 0.221847 O\n0.883219 0.883219 0.342335 O\n0.391103 0.391103 0.466430 O\n0.889158 0.889158 0.594340 O\n0.383647 0.383647 0.725244 O\n0.877241 0.877241 0.849627 O\n0.124552 0.124552 0.162472 O\n0.609618 0.609618 0.279278 O\n0.118267 0.118267 0.403172 O\n0.622878 0.622878 0.525718 O\n0.115099 0.115099 0.654827 O\n0.604297 0.604297 0.782940 O\n0.106324 0.106324 0.911281 O\n0.607862 0.607862 0.028645 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 8
},
{
"id": "mp-864973",
"created_at": "2022-09-04T14:39:47.914952Z",
"structure_string": "Dy2 Cd1 In1\n1.0\n0.000000 3.752322 3.752322\n3.752322 0.000000 3.752322\n3.752322 3.752322 0.000000\nDy Cd In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"Cd",
"In"
],
"chemical_system": "Cd-Dy-In",
"density": 8.678367008029557,
"density_atomic": 0.0378555618827369,
"volume": 105.66479008792898,
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"formula_full": "Dy2 Cd1 In1",
"formula_reduced": "Dy2CdIn",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:42.004000Z",
"spacegroup": 225
},
{
"id": "mp-510055",
"created_at": "2022-09-04T14:39:47.916892Z",
"structure_string": "Co4 B4 O10\n1.0\n3.191600 0.000000 0.000000\n-0.214732 6.214557 0.000000\n-0.103715 -2.316023 9.049313\nCo B O\n4 4 10\ndirect\n0.271209 0.787410 0.641218 Co\n0.728791 0.212590 0.358782 Co\n0.763434 0.627380 0.898105 Co\n0.236566 0.372620 0.101895 Co\n0.301851 0.318364 0.644927 B\n0.698149 0.681636 0.355073 B\n0.666134 0.119883 0.830847 B\n0.333866 0.880117 0.169153 B\n0.737921 0.303395 0.945833 O\n0.262079 0.696605 0.054167 O\n0.782665 0.908238 0.818863 O\n0.217335 0.091762 0.181137 O\n0.261251 0.523594 0.741568 O\n0.738749 0.476406 0.258432 O\n0.440377 0.140624 0.701689 O\n0.559623 0.859376 0.298311 O\n0.228292 0.276192 0.497586 O\n0.771708 0.723808 0.502414 O\n",
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"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "B-Co-O",
"density": 4.061163439939817,
"density_atomic": 0.10028552745046788,
"volume": 179.48751387771676,
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"formula_full": "Co4 B4 O10",
"formula_reduced": "Co2B2O5",
"formula_anonymous": "A2B2C5",
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"updated_at": "2021-11-28T01:34:25.014000Z",
"spacegroup": 2
}
]
}