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{
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{
"id": "mp-1212594",
"created_at": "2022-09-04T14:39:08.081747Z",
"structure_string": "In12 Te12 Br4\n1.0\n4.423242 0.000000 0.000000\n0.000000 11.911994 0.000000\n0.000000 0.000000 21.049380\nIn Te Br\n12 12 4\ndirect\n0.250000 0.673235 0.990174 In\n0.750000 0.326765 0.009826 In\n0.750000 0.826765 0.490174 In\n0.250000 0.173235 0.509826 In\n0.250000 0.546387 0.103650 In\n0.750000 0.453613 0.896350 In\n0.750000 0.953613 0.603650 In\n0.250000 0.046387 0.396350 In\n0.250000 0.660816 0.633816 In\n0.750000 0.339184 0.366184 In\n0.750000 0.839184 0.133816 In\n0.250000 0.160816 0.866184 In\n0.250000 0.728800 0.194605 Te\n0.750000 0.271200 0.805395 Te\n0.750000 0.771200 0.694605 Te\n0.250000 0.228800 0.305395 Te\n0.250000 0.669497 0.498715 Te\n0.750000 0.330503 0.501285 Te\n0.750000 0.830503 0.998715 Te\n0.250000 0.169497 0.001285 Te\n0.250000 0.596796 0.861356 Te\n0.750000 0.403204 0.138644 Te\n0.750000 0.903204 0.361356 Te\n0.250000 0.096796 0.638644 Te\n0.250000 0.955057 0.831972 Br\n0.750000 0.044943 0.168028 Br\n0.750000 0.544943 0.331972 Br\n0.250000 0.455057 0.668028 Br\n",
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],
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"formula_full": "In12 Te12 Br4",
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},
{
"id": "mp-557668",
"created_at": "2022-09-04T14:39:08.079278Z",
"structure_string": "Mn1 Pt1 F6\n1.0\n4.973630 -2.681816 0.000000\n4.973630 2.681816 0.000000\n3.527576 0.000000 4.414219\nMn Pt F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pt\n0.623386 0.857950 0.260967 F\n0.260967 0.623386 0.857950 F\n0.142050 0.739033 0.376614 F\n0.739033 0.376614 0.142050 F\n0.376614 0.142050 0.739033 F\n0.857950 0.260967 0.623386 F\n",
"nsites": 8,
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"density": 5.133091776456328,
"density_atomic": 0.06793657748052696,
"volume": 117.75688880254653,
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"formula_full": "Mn1 Pt1 F6",
"formula_reduced": "MnPtF6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:34:44.701000Z",
"spacegroup": 148
},
{
"id": "mp-1080128",
"created_at": "2022-09-04T14:39:08.072084Z",
"structure_string": "Sr2 Mn2 Sb2 F2\n1.0\n4.451885 0.000000 0.000000\n0.000000 4.451885 0.000000\n0.000000 0.000000 9.603600\nSr Mn Sb F\n2 2 2 2\ndirect\n0.000000 0.500000 0.867053 Sr\n0.500000 0.000000 0.132947 Sr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.312461 Sb\n0.500000 0.000000 0.687539 Sb\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"density_atomic": 0.04203083806474368,
"volume": 190.33643791915162,
"volume_molar": 14.327910261326657,
"formula_full": "Sr2 Mn2 Sb2 F2",
"formula_reduced": "SrMnSbF",
"formula_anonymous": "ABCD",
"energy": -48.52090411,
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"updated_at": "2021-11-28T01:34:40.036000Z",
"spacegroup": 129
},
{
"id": "mp-1863",
"created_at": "2022-09-04T14:39:08.072018Z",
"structure_string": "Si6 As6\n1.0\n1.848160 8.866450 0.000000\n-1.848160 8.866450 0.000000\n0.000000 3.887914 9.460132\nSi As\n6 6\ndirect\n0.136876 0.136876 0.590205 Si\n0.863124 0.863124 0.409795 Si\n0.231094 0.231094 0.700730 Si\n0.768906 0.768906 0.299270 Si\n0.565036 0.565036 0.908182 Si\n0.434964 0.434964 0.091818 Si\n0.142395 0.142395 0.945525 As\n0.857605 0.857605 0.054475 As\n0.176014 0.176014 0.338040 As\n0.823986 0.823986 0.661960 As\n0.545209 0.545209 0.685865 As\n0.454791 0.454791 0.314135 As\n",
"nsites": 12,
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"elements": [
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"density": 3.3101751996131403,
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"volume": 310.0391430166532,
"volume_molar": 15.559161336300471,
"formula_full": "Si6 As6",
"formula_reduced": "SiAs",
"formula_anonymous": "AB",
"energy": -61.37070399,
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},
{
"id": "mp-28932",
"created_at": "2022-09-04T14:39:08.068564Z",
"structure_string": "Sn16 O4 F24\n1.0\n5.127636 0.000000 0.000000\n0.000000 10.933930 0.000000\n0.000000 0.000000 16.583331\nSn O F\n16 4 24\ndirect\n0.466095 0.591583 0.517820 Sn\n0.966095 0.908417 0.482180 Sn\n0.533905 0.091583 0.982180 Sn\n0.033905 0.408417 0.017820 Sn\n0.462385 0.470351 0.190430 Sn\n0.962385 0.029649 0.809570 Sn\n0.537615 0.970351 0.309570 Sn\n0.037615 0.529649 0.690430 Sn\n0.964223 0.701352 0.315375 Sn\n0.464223 0.798648 0.684625 Sn\n0.035777 0.201352 0.184625 Sn\n0.535777 0.298648 0.815375 Sn\n0.870711 0.305104 0.410077 Sn\n0.370711 0.194896 0.589923 Sn\n0.129289 0.805104 0.089923 Sn\n0.629289 0.694896 0.910077 Sn\n0.175096 0.364652 0.133445 O\n0.675096 0.135348 0.866555 O\n0.824904 0.864652 0.366555 O\n0.324904 0.635348 0.633445 O\n0.658099 0.475104 0.076959 F\n0.158099 0.024896 0.923041 F\n0.341901 0.975104 0.423041 F\n0.841901 0.524896 0.576959 F\n0.196701 0.620217 0.120964 F\n0.696701 0.879783 0.879036 F\n0.803299 0.120217 0.379036 F\n0.303299 0.379783 0.620964 F\n0.734048 0.233918 0.534729 F\n0.234048 0.266082 0.465271 F\n0.265952 0.733918 0.965271 F\n0.765952 0.766082 0.034729 F\n0.365583 0.706285 0.796376 F\n0.865583 0.793715 0.203624 F\n0.634417 0.206285 0.703624 F\n0.134417 0.293715 0.296376 F\n0.638959 0.769898 0.538558 F\n0.138959 0.730102 0.461442 F\n0.361041 0.269898 0.961442 F\n0.861041 0.230102 0.038558 F\n0.839052 0.719044 0.705499 F\n0.339052 0.780956 0.294501 F\n0.160948 0.219044 0.794501 F\n0.660948 0.280956 0.205499 F\n",
"nsites": 44,
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"elements": [
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"O",
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],
"chemical_system": "F-O-Sn",
"density": 4.320928072041695,
"density_atomic": 0.04732465211088452,
"volume": 929.7479862483794,
"volume_molar": 12.725166464805193,
"formula_full": "Sn16 O4 F24",
"formula_reduced": "Sn4OF6",
"formula_anonymous": "AB4C6",
"energy": -235.62942385,
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"updated_at": "2021-11-28T01:34:30.536000Z",
"spacegroup": 19
},
{
"id": "mp-764581",
"created_at": "2022-09-04T14:39:08.064228Z",
"structure_string": "Li6 V3 Fe3 P6 O24 F6\n1.0\n5.224733 0.000000 0.000000\n-2.378356 7.019857 0.000000\n-0.638746 -1.373719 14.941114\nLi V Fe P O F\n6 3 3 6 24 6\ndirect\n0.935707 0.016538 0.204782 Li\n0.731073 0.649220 0.461548 Li\n0.396879 0.315738 0.128195 Li\n0.603121 0.684262 0.871805 Li\n0.268927 0.350780 0.538452 Li\n0.064293 0.983462 0.795218 Li\n0.000000 0.500000 0.000000 V\n0.666503 0.666755 0.666688 V\n0.333497 0.333245 0.333312 V\n0.000000 0.000000 0.000000 Fe\n0.666867 0.166807 0.666651 Fe\n0.333133 0.833193 0.333349 Fe\n0.891040 0.451728 0.213733 P\n0.775753 0.214894 0.453212 P\n0.557191 0.117399 0.880035 P\n0.442809 0.882601 0.119965 P\n0.224247 0.785106 0.546788 P\n0.108960 0.548272 0.786267 P\n0.987600 0.347722 0.737342 O\n0.861312 0.210803 0.553268 O\n0.761570 0.001782 0.887958 O\n0.654040 0.014237 0.403994 O\n0.805487 0.457597 0.113857 O\n0.952248 0.670266 0.583963 O\n0.907589 0.665672 0.778535 O\n0.618539 0.336670 0.250344 O\n0.677220 0.318264 0.928802 O\n0.574401 0.332197 0.445178 O\n0.472207 0.123192 0.780354 O\n0.714043 0.996358 0.081546 O\n0.285957 0.003642 0.918454 O\n0.527793 0.876808 0.219646 O\n0.425599 0.667803 0.554822 O\n0.322780 0.681736 0.071198 O\n0.381461 0.663330 0.749656 O\n0.092411 0.334328 0.221465 O\n0.047752 0.329734 0.416037 O\n0.194513 0.542403 0.886143 O\n0.345960 0.985763 0.596006 O\n0.238430 0.998218 0.112042 O\n0.138688 0.789197 0.446732 O\n0.012400 0.652278 0.262658 O\n0.846292 0.714070 0.975794 F\n0.820709 0.955180 0.690732 F\n0.512830 0.378275 0.642478 F\n0.487170 0.621725 0.357522 F\n0.179291 0.044820 0.309268 F\n0.153708 0.285930 0.024206 F\n",
"nsites": 48,
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],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.169074092449063,
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"formula_full": "Li6 V3 Fe3 P6 O24 F6",
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{
"id": "mp-1210463",
"created_at": "2022-09-04T14:39:08.059791Z",
"structure_string": "Na6 Cu2 F12\n1.0\n4.560690 0.000000 -3.161911\n0.000000 5.760849 0.000000\n4.551038 0.000000 6.541608\nNa Cu F\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.014680 0.442243 0.255301 Na\n0.985320 0.557757 0.744699 Na\n0.485320 0.942243 0.244699 Na\n0.514680 0.057757 0.755301 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.164757 0.721450 0.070338 F\n0.835243 0.278550 0.929662 F\n0.335243 0.221450 0.429662 F\n0.664757 0.778550 0.570338 F\n0.883829 0.056504 0.225705 F\n0.116171 0.943496 0.774295 F\n0.616171 0.556504 0.274295 F\n0.383829 0.443496 0.725705 F\n0.285095 0.175599 0.053341 F\n0.714905 0.824401 0.946659 F\n0.214905 0.675599 0.446659 F\n0.785095 0.324401 0.553341 F\n",
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"volume": 254.76907259165927,
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"formula_full": "Na6 Cu2 F12",
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"updated_at": "2021-11-28T01:34:26.116000Z",
"spacegroup": 14
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{
"id": "mp-29560",
"created_at": "2022-09-04T14:39:08.058588Z",
"structure_string": "La12 Si14 Br6\n1.0\n4.148780 0.000000 0.000000\n0.000000 11.887188 0.000000\n0.000000 0.000000 16.924627\nLa Si Br\n12 14 6\ndirect\n0.500000 0.342402 0.500000 La\n0.000000 0.657598 0.000000 La\n0.500000 0.357567 0.755833 La\n0.000000 0.642433 0.744167 La\n0.500000 0.357567 0.244167 La\n0.000000 0.642433 0.255833 La\n0.500000 0.064714 0.880196 La\n0.000000 0.935286 0.619804 La\n0.500000 0.064714 0.119804 La\n0.000000 0.935286 0.380196 La\n0.500000 0.357718 0.000000 La\n0.000000 0.642282 0.500000 La\n0.000000 0.152968 0.000000 Si\n0.500000 0.847032 0.500000 Si\n0.500000 0.566362 0.876644 Si\n0.000000 0.433638 0.623356 Si\n0.500000 0.566362 0.123356 Si\n0.000000 0.433638 0.376644 Si\n0.000000 0.254480 0.875530 Si\n0.500000 0.745520 0.624470 Si\n0.000000 0.254480 0.124470 Si\n0.500000 0.745520 0.375530 Si\n0.000000 0.458492 0.876315 Si\n0.500000 0.541508 0.623685 Si\n0.500000 0.541508 0.376315 Si\n0.000000 0.458492 0.123685 Si\n0.500000 0.108377 0.692134 Br\n0.000000 0.891623 0.807866 Br\n0.000000 0.137861 0.500000 Br\n0.500000 0.862139 0.000000 Br\n0.500000 0.108377 0.307866 Br\n0.000000 0.891623 0.192134 Br\n",
"nsites": 32,
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"elements": [
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],
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"volume": 834.6773781703013,
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"formula_full": "La12 Si14 Br6",
"formula_reduced": "La6Si7Br3",
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"spacegroup": 59
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{
"id": "mp-774384",
"created_at": "2022-09-04T14:39:08.057094Z",
"structure_string": "Fe10 O11 F9\n1.0\n15.309477 0.000000 0.000000\n0.000000 4.775961 0.000000\n0.000000 0.440926 4.755753\nFe O F\n10 11 9\ndirect\n0.307231 0.985237 0.994269 Fe\n0.102241 0.998553 0.000163 Fe\n0.897759 0.998553 0.000163 Fe\n0.692769 0.985237 0.994269 Fe\n0.500000 0.006790 0.954259 Fe\n0.199978 0.493348 0.495203 Fe\n0.800022 0.493348 0.495203 Fe\n0.000000 0.498649 0.501125 Fe\n0.605281 0.522062 0.540679 Fe\n0.394719 0.522062 0.540679 Fe\n0.599575 0.814156 0.806617 O\n0.400425 0.814156 0.806617 O\n0.295204 0.299858 0.702781 O\n0.099854 0.298124 0.696893 O\n0.900146 0.298124 0.696893 O\n0.704796 0.299858 0.702781 O\n0.500000 0.323646 0.683715 O\n0.297611 0.694830 0.306236 O\n0.099974 0.695623 0.301108 O\n0.900026 0.695623 0.301108 O\n0.702389 0.694830 0.306236 O\n0.199785 0.802859 0.809708 F\n0.000000 0.806696 0.809568 F\n0.800215 0.802859 0.809708 F\n0.500000 0.708379 0.296301 F\n0.200876 0.187236 0.191650 F\n0.799124 0.187236 0.191650 F\n0.000000 0.189031 0.190006 F\n0.402313 0.191516 0.187207 F\n0.597687 0.191516 0.187207 F\n",
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"elements": [
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"formula_full": "Fe10 O11 F9",
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{
"id": "mp-1093890",
"created_at": "2022-09-04T14:39:08.056701Z",
"structure_string": "Li2 Tl1 Cd1\n1.0\n-5.758943 5.879143 8.366931\n5.758943 -5.879143 8.366931\n5.758943 5.879143 -8.366931\nLi Tl Cd\n2 1 1\ndirect\n0.000000 0.251342 0.251342 Li\n0.000000 0.748658 0.748658 Li\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Tl",
"Cd"
],
"chemical_system": "Cd-Li-Tl",
"density": 0.484584127087973,
"density_atomic": 0.0035300187215037567,
"volume": 1133.1384662730727,
"volume_molar": 170.59798361167392,
"formula_full": "Li2 Tl1 Cd1",
"formula_reduced": "Li2TlCd",
"formula_anonymous": "ABC2",
"energy": -3.67880785,
"energy_per_atom": -0.9197019625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.67880785,
"band_gap": 0.0275000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0002229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.208000Z",
"spacegroup": 71
},
{
"id": "mp-1078329",
"created_at": "2022-09-04T14:39:08.053554Z",
"structure_string": "Zn2 Pb2 O6\n1.0\n5.127300 -2.758393 0.000000\n5.127300 2.758393 0.000000\n3.643335 0.000000 4.541371\nZn Pb O\n2 2 6\ndirect\n0.500040 0.500040 0.500040 Zn\n0.000040 0.000040 0.000040 Zn\n0.782235 0.782235 0.782235 Pb\n0.282235 0.282235 0.282235 Pb\n0.596627 0.873917 0.196442 O\n0.196442 0.596627 0.873917 O\n0.873917 0.196442 0.596627 O\n0.696442 0.373917 0.096627 O\n0.096627 0.696442 0.373917 O\n0.373917 0.096627 0.696442 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Pb",
"O"
],
"chemical_system": "O-Pb-Zn",
"density": 8.288778142141021,
"density_atomic": 0.07784633145736354,
"volume": 128.45820493772405,
"volume_molar": 7.735933919119012,
"formula_full": "Zn2 Pb2 O6",
"formula_reduced": "ZnPbO3",
"formula_anonymous": "ABC3",
"energy": -54.36847346,
"energy_per_atom": -5.4368473459999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.24647346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.318000Z",
"spacegroup": 161
},
{
"id": "mp-1226621",
"created_at": "2022-09-04T14:39:08.052447Z",
"structure_string": "Ce1 Ga3 Ag1\n1.0\n4.345808 0.000000 0.000000\n0.000000 4.345808 0.000000\n2.172904 2.172904 5.412284\nCe Ga Ag\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.386717 0.386717 0.226566 Ga\n0.613283 0.613283 0.773434 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ag\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ce-Ga",
"density": 7.4265859922327655,
"density_atomic": 0.0489157094677732,
"volume": 102.21665093693706,
"volume_molar": 12.311261199160416,
"formula_full": "Ce1 Ga3 Ag1",
"formula_reduced": "CeGa3Ag",
"formula_anonymous": "ABC3",
"energy": -19.96081908,
"energy_per_atom": -3.992163816,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.96081908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7223629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.319000Z",
"spacegroup": 119
}
]
}