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{
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{
"id": "mp-6560",
"created_at": "2022-09-04T14:47:04.277267Z",
"structure_string": "K2 S2 O4 F2\n1.0\n5.815997 0.000000 0.000000\n0.000000 4.709044 0.000000\n0.000000 2.250869 6.787793\nK S O F\n2 2 4 2\ndirect\n0.750000 0.843528 0.289361 K\n0.250000 0.156472 0.710639 K\n0.750000 0.600553 0.815379 S\n0.250000 0.399447 0.184621 S\n0.539780 0.665456 0.692417 O\n0.039780 0.334544 0.307583 O\n0.460220 0.334544 0.307583 O\n0.960220 0.665456 0.692417 O\n0.250000 0.808952 0.117030 F\n0.750000 0.191048 0.882969 F\n",
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},
{
"id": "mp-753404",
"created_at": "2022-09-04T14:47:01.460276Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n5.390009 0.000001 -0.000001\n0.000001 7.093214 -0.000004\n-0.000001 -0.000003 5.550617\nLi Mn O F\n4 4 4 8\ndirect\n0.039892 0.250000 0.051555 Li\n0.460110 0.750000 0.551556 Li\n0.539892 0.250000 0.448445 Li\n0.960110 0.750000 0.948445 Li\n0.000003 0.000002 0.500006 Mn\n0.999995 0.500010 0.499995 Mn\n0.499993 0.999987 0.000017 Mn\n0.499990 0.500000 0.999983 Mn\n0.068129 0.750000 0.601098 O\n0.431873 0.250000 0.101099 O\n0.568130 0.750000 0.898901 O\n0.931873 0.250000 0.398901 O\n0.174170 0.562254 0.146173 F\n0.174170 0.937747 0.146173 F\n0.325833 0.062253 0.646173 F\n0.325832 0.437746 0.646173 F\n0.674170 0.937746 0.353827 F\n0.674170 0.562253 0.353826 F\n0.825832 0.062253 0.853826 F\n0.825832 0.437747 0.853827 F\n",
"nsites": 20,
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"elements": [
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"volume": 212.2138939536254,
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"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:37:52.134000Z",
"spacegroup": 62
},
{
"id": "mp-760502",
"created_at": "2022-09-04T14:47:00.322967Z",
"structure_string": "Li4 H8 Cl4 O4\n1.0\n3.834853 -3.923879 0.000000\n3.834853 3.923879 0.000000\n0.000000 0.000000 7.708259\nLi H Cl O\n4 8 4 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.820269 0.179731 0.750000 Li\n0.179731 0.820269 0.250000 Li\n0.710819 0.087804 0.069736 H\n0.710819 0.087804 0.430264 H\n0.087804 0.710819 0.569736 H\n0.087804 0.710819 0.930264 H\n0.912196 0.289181 0.069736 H\n0.289181 0.912196 0.569736 H\n0.912196 0.289181 0.430264 H\n0.289181 0.912196 0.930264 H\n0.226607 0.285914 0.250000 Cl\n0.285914 0.226607 0.750000 Cl\n0.773393 0.714086 0.750000 Cl\n0.714086 0.773393 0.250000 Cl\n0.239007 0.760993 0.506317 O\n0.760993 0.239007 0.006317 O\n0.760993 0.239007 0.493683 O\n0.239007 0.760993 0.993683 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"H",
"Cl",
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],
"chemical_system": "Cl-H-Li-O",
"density": 1.729665513364454,
"density_atomic": 0.08621431337037994,
"volume": 231.98004157475856,
"volume_molar": 6.985082319369241,
"formula_full": "Li4 H8 Cl4 O4",
"formula_reduced": "LiH2ClO",
"formula_anonymous": "ABCD2",
"energy": -94.20914317,
"energy_per_atom": -4.710457158500001,
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"updated_at": "2021-11-28T01:37:45.914000Z",
"spacegroup": 63
},
{
"id": "mp-1205538",
"created_at": "2022-09-04T14:46:24.037245Z",
"structure_string": "Tm2 Fe4 Si2 C2\n1.0\n1.844623 -5.212662 0.000000\n1.844623 5.212662 0.000000\n0.000000 0.000000 6.729537\nTm Fe Si C\n2 4 2 2\ndirect\n0.547396 0.452604 0.250000 Tm\n0.452604 0.547396 0.750000 Tm\n0.834613 0.165387 0.061874 Fe\n0.165387 0.834613 0.938126 Fe\n0.165387 0.834613 0.561874 Fe\n0.834613 0.165387 0.438126 Fe\n0.267682 0.732318 0.250000 Si\n0.732318 0.267682 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tm",
"Fe",
"Si",
"C"
],
"chemical_system": "C-Fe-Si-Tm",
"density": 8.230445167648606,
"density_atomic": 0.07727119601488765,
"volume": 129.41432921619753,
"volume_molar": 7.7935130690092205,
"formula_full": "Tm2 Fe4 Si2 C2",
"formula_reduced": "TmFe2SiC",
"formula_anonymous": "ABCD2",
"energy": -77.42511408,
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"updated_at": "2021-11-28T01:37:31.243000Z",
"spacegroup": 63
},
{
"id": "mp-726669",
"created_at": "2022-09-04T14:46:27.013158Z",
"structure_string": "Ge4 P4 Cl4 O8\n1.0\n5.367165 0.000000 0.000000\n0.000000 8.507396 0.000000\n0.000000 0.000000 10.299517\nGe P Cl O\n4 4 4 8\ndirect\n0.250000 0.577469 0.653385 Ge\n0.250000 0.077469 0.846615 Ge\n0.750000 0.422531 0.346615 Ge\n0.750000 0.922531 0.153385 Ge\n0.750000 0.542451 0.859913 P\n0.750000 0.042451 0.640087 P\n0.250000 0.457549 0.140087 P\n0.250000 0.957549 0.359913 P\n0.250000 0.337470 0.542863 Cl\n0.250000 0.837470 0.957137 Cl\n0.750000 0.662530 0.457137 Cl\n0.750000 0.162530 0.042863 Cl\n0.513205 0.510850 0.780177 O\n0.986795 0.010850 0.719823 O\n0.013205 0.489150 0.219823 O\n0.486795 0.989150 0.280177 O\n0.486795 0.489150 0.219823 O\n0.013205 0.989150 0.280177 O\n0.986795 0.510850 0.780177 O\n0.513205 0.010850 0.719823 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ge",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Ge-O-P",
"density": 2.4160906409589034,
"density_atomic": 0.042527665310570575,
"volume": 470.28210587024273,
"volume_molar": 14.160525192299122,
"formula_full": "Ge4 P4 Cl4 O8",
"formula_reduced": "GePClO2",
"formula_anonymous": "ABCD2",
"energy": -119.20364304,
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"updated_at": "2021-11-28T01:37:36.639000Z",
"spacegroup": 62
},
{
"id": "mp-760801",
"created_at": "2022-09-04T14:46:26.489543Z",
"structure_string": "Li12 V12 O12 F24\n1.0\n5.607991 0.000000 0.000000\n2.802541 4.899580 0.000000\n0.045925 0.074300 23.438487\nLi V O F\n12 12 12 24\ndirect\n0.992874 0.672553 0.625132 Li\n0.322646 0.009577 0.626683 Li\n0.336555 0.992888 0.123942 Li\n0.350603 0.665891 0.373145 Li\n0.333816 0.666638 0.875042 Li\n0.993049 0.332491 0.875075 Li\n0.996632 0.660192 0.123992 Li\n0.672397 0.332332 0.123665 Li\n0.659946 0.341311 0.626277 Li\n0.659347 0.995204 0.875594 Li\n0.674842 0.996725 0.373551 Li\n0.006304 0.331610 0.374049 Li\n0.681092 0.667199 0.996833 V\n0.667549 0.647007 0.244105 V\n0.001115 0.983908 0.736565 V\n0.669407 0.700125 0.739210 V\n0.648634 0.684622 0.500498 V\n0.318660 0.349567 0.514509 V\n0.335691 0.363655 0.261728 V\n0.003935 0.981512 0.235309 V\n0.327620 0.321917 0.762020 V\n0.346722 0.333853 0.014529 V\n0.965547 0.002002 0.988355 V\n0.033736 0.966562 0.488440 V\n0.703579 0.977692 0.784205 O\n0.608999 0.029280 0.964707 O\n0.981357 0.692566 0.033788 O\n0.016251 0.626014 0.216495 O\n0.322188 0.986043 0.535446 O\n0.326897 0.035725 0.714502 O\n0.322266 0.718750 0.284299 O\n0.368698 0.610937 0.465307 O\n0.704998 0.328788 0.032882 O\n0.967464 0.706418 0.533717 O\n0.642512 0.335570 0.214784 O\n0.038782 0.625005 0.713954 O\n0.658399 0.670741 0.638114 F\n0.685452 0.664944 0.377095 F\n0.010352 0.995318 0.398719 F\n0.007868 0.989958 0.145576 F\n0.660465 0.668475 0.130681 F\n0.667755 0.657147 0.885922 F\n0.985184 0.300733 0.289580 F\n0.330335 0.707211 0.789317 F\n0.015289 0.352386 0.461432 F\n0.343157 0.631296 0.960435 F\n0.718098 0.312105 0.540340 F\n0.623539 0.357175 0.712830 F\n0.338146 0.322681 0.103100 F\n0.321619 0.338730 0.851075 F\n0.995878 0.999264 0.896979 F\n0.982083 0.010402 0.644945 F\n0.331226 0.342456 0.603142 F\n0.340216 0.333979 0.351744 F\n0.702657 0.972807 0.288626 F\n0.621028 0.037133 0.460311 F\n0.954552 0.327351 0.788801 F\n0.041221 0.336081 0.960102 F\n0.311033 0.966609 0.038428 F\n0.351741 0.032888 0.210376 F\n",
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],
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"volume": 644.0146323469804,
"volume_molar": 6.463911279155275,
"formula_full": "Li12 V12 O12 F24",
"formula_reduced": "LiVOF2",
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"energy": -410.86162687,
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"spacegroup": 1
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{
"id": "mp-1206466",
"created_at": "2022-09-04T14:46:26.001987Z",
"structure_string": "Sb2 Pb2 Br2 O4\n1.0\n2.878616 -6.461406 0.000000\n2.878616 6.461406 0.000000\n0.000000 0.000000 5.569879\nSb Pb Br O\n2 2 2 4\ndirect\n0.924622 0.075378 0.250000 Sb\n0.075378 0.924622 0.750000 Sb\n0.612280 0.387720 0.250000 Pb\n0.387720 0.612280 0.750000 Pb\n0.255106 0.744894 0.250000 Br\n0.744894 0.255106 0.750000 Br\n0.224975 0.224975 0.000000 O\n0.775025 0.775025 0.000000 O\n0.775025 0.775025 0.500000 O\n0.224975 0.224975 0.500000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.066364340245682,
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"volume": 207.1984593948095,
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"formula_full": "Sb2 Pb2 Br2 O4",
"formula_reduced": "SbPbBrO2",
"formula_anonymous": "ABCD2",
"energy": -55.01372352,
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"updated_at": "2021-11-28T01:37:39.841000Z",
"spacegroup": 63
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{
"id": "mp-755288",
"created_at": "2022-09-04T14:46:23.423463Z",
"structure_string": "Li1 Fe1 Cu1 S2\n1.0\n1.903730 -3.297357 0.000000\n1.903730 3.297357 0.000000\n0.000000 0.000000 6.257958\nLi Fe Cu S\n1 1 1 2\ndirect\n0.333333 0.666667 0.012363 Li\n0.666667 0.333333 0.622400 Fe\n0.000000 0.000000 0.362714 Cu\n0.666667 0.333333 0.247168 S\n0.000000 0.000000 0.755355 S\n",
"nsites": 5,
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"elements": [
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"volume": 78.56587716788567,
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"formula_full": "Li1 Fe1 Cu1 S2",
"formula_reduced": "LiFeCuS2",
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"energy": -26.41612713,
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"spacegroup": 156
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{
"id": "mp-556405",
"created_at": "2022-09-04T14:46:22.971270Z",
"structure_string": "La2 C2 N4 F2\n1.0\n1.949004 -4.388039 0.000000\n1.949004 4.388039 0.000000\n0.000000 0.000000 7.866349\nLa C N F\n2 2 4 2\ndirect\n0.222184 0.777816 0.250000 La\n0.777816 0.222184 0.750000 La\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.632076 0.367924 0.052619 N\n0.367924 0.632076 0.552619 N\n0.632076 0.367924 0.447381 N\n0.367924 0.632076 0.947381 N\n0.081190 0.918810 0.750000 F\n0.918810 0.081190 0.250000 F\n",
"nsites": 10,
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"N",
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"density": 4.885396930044567,
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"volume": 134.55084062885328,
"volume_molar": 8.102841016432814,
"formula_full": "La2 C2 N4 F2",
"formula_reduced": "LaCN2F",
"formula_anonymous": "ABCD2",
"energy": -84.72591711999999,
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{
"id": "mp-1227444",
"created_at": "2022-09-04T14:46:06.542306Z",
"structure_string": "Bi1 Pb1 Br1 O2\n1.0\n-2.004951 2.004951 6.596580\n2.004951 -2.004951 6.596580\n2.004951 2.004951 -6.596580\nBi Pb Br O\n1 1 1 2\ndirect\n0.340433 0.340433 0.000000 Bi\n0.652174 0.652174 0.000000 Pb\n0.994050 0.994050 0.000000 Br\n0.756671 0.256671 0.500000 O\n0.256671 0.756671 0.500000 O\n",
"nsites": 5,
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"volume": 106.06848147333677,
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"formula_full": "Bi1 Pb1 Br1 O2",
"formula_reduced": "BiPbBrO2",
"formula_anonymous": "ABCD2",
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},
{
"id": "mp-1236054",
"created_at": "2022-09-04T14:46:28.620111Z",
"structure_string": "Li1 Eu1 Y1 O2\n1.0\n1.717300 0.941463 8.955791\n-1.717300 0.941463 8.955791\n0.000000 -2.032514 8.980530\nLi Eu Y O\n1 1 1 2\ndirect\n0.913680 0.913680 0.892622 Li\n0.029339 0.029339 0.046233 Eu\n0.481061 0.481061 0.478909 Y\n0.194890 0.194890 0.185159 O\n0.766447 0.766447 0.772077 O\n",
"nsites": 5,
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"elements": [
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"Eu",
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],
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"density": 5.074747684607034,
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"volume": 91.55821804619475,
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"formula_full": "Li1 Eu1 Y1 O2",
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"formula_anonymous": "ABCD2",
"energy": -40.66680654000001,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.29280654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.6534041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.843000Z",
"spacegroup": 8
},
{
"id": "mp-1206183",
"created_at": "2022-09-04T14:46:10.522371Z",
"structure_string": "Tb2 Si2 Os4 C2\n1.0\n1.939579 -5.560702 0.000000\n1.939579 5.560702 0.000000\n0.000000 0.000000 7.146246\nTb Si Os C\n2 2 4 2\ndirect\n0.546701 0.453299 0.250000 Tb\n0.453299 0.546701 0.750000 Tb\n0.267905 0.732095 0.250000 Si\n0.732095 0.267905 0.750000 Si\n0.834656 0.165344 0.058927 Os\n0.165344 0.834656 0.941073 Os\n0.165344 0.834656 0.558927 Os\n0.834656 0.165344 0.441073 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tb",
"Si",
"Os",
"C"
],
"chemical_system": "C-Os-Si-Tb",
"density": 12.48457185867443,
"density_atomic": 0.06487165043240306,
"volume": 154.15054085019935,
"volume_molar": 9.283162552300306,
"formula_full": "Tb2 Si2 Os4 C2",
"formula_reduced": "TbSiOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.62540664,
"energy_per_atom": -8.862540663999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.62540664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001239,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.319000Z",
"spacegroup": 63
}
]
}