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{
"id": "mp-1104762",
"created_at": "2022-09-04T14:46:15.052562Z",
"structure_string": "Ce2 Sb2 Pt10\n1.0\n2.704539 4.660429 0.000000\n-2.704539 4.660429 0.000000\n0.000000 3.144570 10.470857\nCe Sb Pt\n2 2 10\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.102295 0.102295 0.189847 Sb\n0.897705 0.897705 0.810153 Sb\n0.571270 0.073570 0.278218 Pt\n0.073570 0.571270 0.278218 Pt\n0.428730 0.926430 0.721782 Pt\n0.926430 0.428730 0.721782 Pt\n0.574909 0.574909 0.268635 Pt\n0.425091 0.425091 0.731365 Pt\n0.824748 0.824748 0.052225 Pt\n0.175252 0.175252 0.947775 Pt\n0.339706 0.339706 0.496289 Pt\n0.660294 0.660294 0.503711 Pt\n",
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{
"id": "mp-754206",
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"structure_string": "Li2 Bi6 Cl4 O8\n1.0\n2.755340 -6.217502 0.000000\n2.755340 6.217502 0.000000\n0.000000 0.000000 10.977518\nLi Bi Cl O\n2 6 4 8\ndirect\n0.211590 0.788410 0.750000 Li\n0.788410 0.211590 0.250000 Li\n0.342830 0.657170 0.006360 Bi\n0.854398 0.145602 0.750000 Bi\n0.145602 0.854398 0.250000 Bi\n0.657170 0.342830 0.993640 Bi\n0.342830 0.657170 0.493640 Bi\n0.657170 0.342830 0.506360 Bi\n0.486363 0.513637 0.750000 Cl\n0.513637 0.486363 0.250000 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.003942 0.488498 0.876304 O\n0.996058 0.511502 0.123696 O\n0.511502 0.996058 0.876304 O\n0.488498 0.003942 0.123696 O\n0.996058 0.511502 0.376304 O\n0.003942 0.488498 0.623696 O\n0.488498 0.003942 0.376304 O\n0.511502 0.996058 0.623696 O\n",
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"elements": [
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"formula_full": "Li2 Bi6 Cl4 O8",
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{
"id": "mp-558279",
"created_at": "2022-09-04T14:46:15.068744Z",
"structure_string": "Tl4 Te6 O14\n1.0\n6.967504 0.000000 0.000000\n-2.849374 7.077917 0.000000\n-3.395260 -1.950994 9.584187\nTl Te O\n4 6 14\ndirect\n0.886836 0.145639 0.830282 Tl\n0.295534 0.040508 0.565956 Tl\n0.113164 0.854361 0.169718 Tl\n0.704466 0.959492 0.434044 Tl\n0.487718 0.209147 0.989617 Te\n0.135351 0.352182 0.237721 Te\n0.259589 0.506205 0.664653 Te\n0.864649 0.647818 0.762279 Te\n0.512282 0.790853 0.010383 Te\n0.740411 0.493795 0.335347 Te\n0.056895 0.469860 0.370922 O\n0.557230 0.460199 0.691652 O\n0.168359 0.150575 0.324423 O\n0.350095 0.904761 0.877134 O\n0.831641 0.849425 0.675577 O\n0.322216 0.534533 0.865451 O\n0.677784 0.465467 0.134549 O\n0.649905 0.095239 0.122866 O\n0.890854 0.760987 0.366538 O\n0.442770 0.539801 0.308348 O\n0.943105 0.530140 0.629078 O\n0.764503 0.843659 0.964993 O\n0.109146 0.239013 0.633462 O\n0.235497 0.156341 0.035007 O\n",
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"formula_full": "Tl4 Te6 O14",
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"energy": -131.11792318,
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{
"id": "mp-1221569",
"created_at": "2022-09-04T14:46:15.087098Z",
"structure_string": "Mn1 Zn1 Ga4 Se8\n1.0\n5.532225 3.999097 0.000000\n-5.532225 3.999097 0.000000\n0.000000 0.000592 8.001345\nMn Zn Ga Se\n1 1 4 8\ndirect\n0.500044 0.499956 0.500000 Mn\n0.999879 0.000121 0.000000 Zn\n0.999949 0.500020 0.750445 Ga\n0.499980 0.000051 0.249555 Ga\n0.500025 0.499975 0.000000 Ga\n0.999964 0.000036 0.500000 Ga\n0.111092 0.378710 0.489032 Se\n0.614249 0.879557 0.988712 Se\n0.120443 0.385751 0.011288 Se\n0.621290 0.888908 0.510968 Se\n0.622499 0.355170 0.755341 Se\n0.121579 0.856037 0.253051 Se\n0.143963 0.878421 0.746949 Se\n0.644830 0.377501 0.244659 Se\n",
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"formula_full": "Mn1 Zn1 Ga4 Se8",
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"formula_anonymous": "ABC4D8",
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"updated_at": "2021-11-28T01:37:27.582000Z",
"spacegroup": 5
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{
"id": "mp-1232286",
"created_at": "2022-09-04T14:46:15.215359Z",
"structure_string": "Tb8 Mg4 Se16\n1.0\n4.033993 0.000000 0.000000\n0.000000 13.197143 0.000000\n0.000000 0.000000 14.252889\nTb Mg Se\n8 4 16\ndirect\n0.250000 0.116811 0.072612 Tb\n0.750000 0.883189 0.927388 Tb\n0.750000 0.383189 0.572612 Tb\n0.250000 0.616811 0.427388 Tb\n0.250000 0.140383 0.702679 Tb\n0.750000 0.859617 0.297321 Tb\n0.750000 0.359617 0.202679 Tb\n0.250000 0.640383 0.797321 Tb\n0.750000 0.109376 0.456298 Mg\n0.250000 0.890624 0.543702 Mg\n0.250000 0.390624 0.956298 Mg\n0.750000 0.609376 0.043702 Mg\n0.750000 0.006365 0.616898 Se\n0.250000 0.993635 0.383102 Se\n0.250000 0.493635 0.116898 Se\n0.750000 0.506365 0.883102 Se\n0.250000 0.028462 0.881792 Se\n0.750000 0.971538 0.118208 Se\n0.750000 0.471538 0.381792 Se\n0.250000 0.528462 0.618208 Se\n0.250000 0.222872 0.246064 Se\n0.750000 0.777128 0.753936 Se\n0.750000 0.277128 0.746064 Se\n0.250000 0.722872 0.253936 Se\n0.750000 0.262520 0.013833 Se\n0.250000 0.737480 0.986167 Se\n0.250000 0.237480 0.513833 Se\n0.750000 0.762520 0.486167 Se\n",
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"elements": [
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"formula_full": "Tb8 Mg4 Se16",
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"energy": -152.75902336,
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},
{
"id": "mp-1210826",
"created_at": "2022-09-04T14:46:15.221890Z",
"structure_string": "Mn1 Ga1 Fe2\n1.0\n-1.840352 1.840352 3.478408\n1.840352 -1.840352 3.478408\n1.840352 1.840352 -3.478408\nMn Ga Fe\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n",
"nsites": 4,
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{
"id": "mp-1102834",
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"structure_string": "Cr4 Co4 P4\n1.0\n0.000000 -3.524468 0.000000\n-5.730112 0.000000 0.000000\n0.000000 0.000000 -6.681627\nCr Co P\n4 4 4\ndirect\n0.750000 0.527253 0.173456 Cr\n0.750000 0.027253 0.326544 Cr\n0.250000 0.472747 0.826544 Cr\n0.250000 0.972747 0.673456 Cr\n0.750000 0.643336 0.563552 Co\n0.750000 0.143336 0.936448 Co\n0.250000 0.356664 0.436448 Co\n0.250000 0.856664 0.063552 Co\n0.750000 0.261101 0.623187 P\n0.750000 0.761100 0.876813 P\n0.250000 0.738900 0.376813 P\n0.250000 0.238899 0.123187 P\n",
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"density": 6.984927941819182,
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{
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"created_at": "2022-09-04T14:46:15.061961Z",
"structure_string": "Rb10 Au6 O4\n1.0\n5.795390 0.000000 0.000000\n0.000000 7.528798 0.000000\n0.000000 0.000000 14.582155\nRb Au O\n10 6 4\ndirect\n0.500000 0.171263 0.896872 Rb\n0.500000 0.828737 0.103128 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.114061 0.235440 Rb\n0.000000 0.885939 0.764560 Rb\n0.000000 0.614061 0.264560 Rb\n0.000000 0.385939 0.735440 Rb\n0.500000 0.328737 0.396872 Rb\n0.500000 0.671263 0.603128 Rb\n0.500000 0.147527 0.644430 Au\n0.500000 0.852473 0.355570 Au\n0.500000 0.647527 0.855570 Au\n0.500000 0.352473 0.144430 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.000000 0.172988 0.891517 O\n0.000000 0.827012 0.108483 O\n0.000000 0.672988 0.608483 O\n0.000000 0.327012 0.391517 O\n",
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{
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"structure_string": "La4 Bi4 O16\n1.0\n7.360451 0.000000 0.000000\n0.000000 7.584850 0.000000\n0.000000 3.891783 6.835135\nLa Bi O\n4 4 16\ndirect\n0.843269 0.138765 0.724863 La\n0.343269 0.861235 0.775137 La\n0.656731 0.138765 0.224863 La\n0.156731 0.861235 0.275137 La\n0.806637 0.671900 0.731356 Bi\n0.306637 0.328100 0.768644 Bi\n0.693363 0.671900 0.231356 Bi\n0.193363 0.328100 0.268644 Bi\n0.250923 0.630599 0.641538 O\n0.130376 0.310408 0.541807 O\n0.510673 0.174015 0.723434 O\n0.662621 0.940139 0.582047 O\n0.750923 0.369401 0.858462 O\n0.162621 0.059861 0.917953 O\n0.010673 0.825985 0.776566 O\n0.369624 0.310408 0.041807 O\n0.630376 0.689592 0.958193 O\n0.989327 0.174015 0.223434 O\n0.837379 0.940139 0.082047 O\n0.249077 0.630599 0.141538 O\n0.337379 0.059861 0.417953 O\n0.489327 0.825985 0.276566 O\n0.869624 0.689592 0.458193 O\n0.749077 0.369401 0.358462 O\n",
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{
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"structure_string": "Na2 Al2 P2 O8 F2\n1.0\n4.156400 3.254466 0.000000\n-4.156400 3.254466 0.000000\n0.000000 3.032940 6.302308\nNa Al P O F\n2 2 2 8 2\ndirect\n0.331964 0.668036 0.250000 Na\n0.668036 0.331964 0.750000 Na\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.683020 0.316980 0.250000 P\n0.316980 0.683020 0.750000 P\n0.117307 0.698273 0.621088 O\n0.301727 0.882693 0.878912 O\n0.621820 0.761875 0.600434 O\n0.238125 0.378180 0.899566 O\n0.378180 0.238125 0.399566 O\n0.761875 0.621820 0.100434 O\n0.882693 0.301727 0.378912 O\n0.698273 0.117307 0.121088 O\n0.930468 0.069532 0.750000 F\n0.069532 0.930468 0.250000 F\n",
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{
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"nelements": 3,
"elements": [
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],
"chemical_system": "Au-Bi-F",
"density": 6.469429976858691,
"density_atomic": 0.06054495799987371,
"volume": 1849.8650209689406,
"volume_molar": 9.946560306495813,
"formula_full": "Bi8 Au20 F84",
"formula_reduced": "Bi2Au5F21",
"formula_anonymous": "A2B5C21",
"energy": -453.51683026,
"energy_per_atom": -4.049257413035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -414.70883026,
"band_gap": 1.4016,
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"is_magnetic": false,
"total_magnetization": 0.0353481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.081000Z",
"spacegroup": 92
},
{
"id": "mp-988939",
"created_at": "2022-09-04T14:46:15.073203Z",
"structure_string": "Al1 As1\n1.0\n2.723964 0.000000 0.000000\n0.000000 2.723964 0.000000\n0.000000 0.000000 5.348365\nAl As\n1 1\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 As\n",
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],
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"volume": 39.68476065504077,
"volume_molar": 11.949360734578265,
"formula_full": "Al1 As1",
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"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:32.739000Z",
"spacegroup": 123
}
]
}