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{
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"results": [
{
"id": "mp-1219963",
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"structure_string": "Rh2 Au2 N10 Cl12 O1\n1.0\n0.000000 -8.478587 0.000000\n-7.061463 -4.239293 1.726900\n-1.837914 0.000000 -11.445742\nRh Au N Cl O\n2 2 10 12 1\ndirect\n0.736733 0.518717 0.793728 Rh\n0.255450 0.481283 0.206272 Rh\n0.015166 0.000000 0.000000 Au\n0.498934 0.000000 0.500000 Au\n0.565516 0.615786 0.696506 N\n0.874848 0.635630 0.763515 N\n0.510479 0.364370 0.236485 N\n0.181303 0.384214 0.303494 N\n0.636501 0.603291 0.951052 N\n0.239792 0.396709 0.048948 N\n0.631355 0.325230 0.807472 N\n0.969824 0.284988 0.780849 N\n0.254812 0.715012 0.219151 N\n0.956585 0.674770 0.192528 N\n0.651699 0.680858 0.494784 Cl\n0.332557 0.319142 0.505216 Cl\n0.772118 0.549426 0.059047 Cl\n0.321544 0.450574 0.940953 Cl\n0.285944 0.000000 0.000000 Cl\n0.746245 0.000000 0.000000 Cl\n0.507232 0.987310 0.299647 Cl\n0.494542 0.012690 0.700353 Cl\n0.892524 0.192856 0.478925 Cl\n0.085380 0.807144 0.521075 Cl\n0.081903 0.918834 0.236146 Cl\n0.000737 0.081166 0.763854 Cl\n0.878277 0.000000 0.500000 O\n",
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"formula_full": "Rh2 Au2 N10 Cl12 O1",
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"spacegroup": 5
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{
"id": "mp-1173333",
"created_at": "2022-09-04T14:39:10.101731Z",
"structure_string": "Re3 O10\n1.0\n3.754507 3.738001 0.000000\n-3.754507 3.738001 0.000000\n0.000000 3.261526 7.741529\nRe O\n3 10\ndirect\n0.018217 0.513454 0.964312 Re\n0.486546 0.981783 0.035688 Re\n0.165903 0.834097 0.500000 Re\n0.753357 0.748431 0.996944 O\n0.251569 0.246643 0.003056 O\n0.251688 0.748312 0.000000 O\n0.751382 0.248618 0.000000 O\n0.126998 0.615995 0.720986 O\n0.384005 0.873002 0.279014 O\n0.140637 0.171030 0.539548 O\n0.403139 0.094412 0.538560 O\n0.905588 0.596861 0.461440 O\n0.828970 0.859363 0.460452 O\n",
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"elements": [
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"formula_full": "Re3 O10",
"formula_reduced": "Re3O10",
"formula_anonymous": "A3B10",
"energy": -100.76415901,
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"updated_at": "2021-11-28T01:34:41.718000Z",
"spacegroup": 5
},
{
"id": "mp-1223101",
"created_at": "2022-09-04T14:39:10.235309Z",
"structure_string": "La8 Bi3 Sb3\n1.0\n4.887047 6.909691 0.000000\n-4.887047 6.909691 0.000000\n0.000000 6.896012 6.917706\nLa Bi Sb\n8 3 3\ndirect\n0.350401 0.996696 0.258610 La\n0.142127 0.498773 0.111609 La\n0.501227 0.857873 0.888391 La\n0.003304 0.649599 0.741390 La\n0.645061 0.503872 0.603451 La\n0.856169 0.994567 0.258512 La\n0.496128 0.354939 0.396549 La\n0.005433 0.143831 0.741488 La\n0.248404 0.250313 0.876800 Bi\n0.749687 0.751596 0.123200 Bi\n0.627102 0.372898 0.000000 Bi\n0.873237 0.126763 0.500000 Sb\n0.126504 0.624785 0.373838 Sb\n0.375215 0.873496 0.626162 Sb\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.476307247499308,
"density_atomic": 0.0299661395239079,
"volume": 467.19398035340436,
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"formula_full": "La8 Bi3 Sb3",
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"updated_at": "2021-11-28T01:34:33.925000Z",
"spacegroup": 5
},
{
"id": "mp-762500",
"created_at": "2022-09-04T14:39:10.483515Z",
"structure_string": "Li2 Ti4 P6 O22\n1.0\n4.394556 5.881454 0.000000\n-4.394556 5.881454 0.000000\n0.000000 3.839082 7.985337\nLi Ti P O\n2 4 6 22\ndirect\n0.515322 0.986886 0.261017 Li\n0.013114 0.484678 0.738983 Li\n0.889808 0.359198 0.205991 Ti\n0.359178 0.888711 0.707283 Ti\n0.640802 0.110192 0.794009 Ti\n0.111289 0.640822 0.292717 Ti\n0.548463 0.674103 0.036992 P\n0.954123 0.045877 0.000000 P\n0.676393 0.548267 0.535796 P\n0.325897 0.451537 0.963008 P\n0.045261 0.954739 0.500000 P\n0.451733 0.323607 0.464204 P\n0.991819 0.880302 0.157113 O\n0.879500 0.993485 0.656390 O\n0.754593 0.608177 0.061860 O\n0.537277 0.844166 0.874376 O\n0.388700 0.726684 0.188309 O\n0.959885 0.254085 0.003053 O\n0.608199 0.757309 0.555348 O\n0.508968 0.491032 0.000000 O\n0.846314 0.536429 0.373306 O\n0.730111 0.390678 0.687301 O\n0.253261 0.959490 0.504669 O\n0.745915 0.040115 0.996947 O\n0.273316 0.611300 0.811691 O\n0.155834 0.462723 0.125624 O\n0.493763 0.506237 0.500000 O\n0.391823 0.245407 0.938140 O\n0.040510 0.746739 0.495331 O\n0.609322 0.269889 0.312699 O\n0.463571 0.153686 0.626694 O\n0.242691 0.391801 0.444652 O\n0.119698 0.008181 0.842887 O\n0.006515 0.120500 0.343610 O\n",
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"elements": [
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],
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"density": 2.989646168677526,
"density_atomic": 0.0823675151635059,
"volume": 412.7840925212733,
"volume_molar": 7.311305613682268,
"formula_full": "Li2 Ti4 P6 O22",
"formula_reduced": "LiTi2P3O11",
"formula_anonymous": "AB2C3D11",
"energy": -273.84340074,
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"updated_at": "2021-11-28T01:34:33.490000Z",
"spacegroup": 5
},
{
"id": "mp-754799",
"created_at": "2022-09-04T14:39:10.530354Z",
"structure_string": "Mn1 V4 Cu1 O12\n1.0\n4.582749 5.063916 0.000000\n-4.582749 5.063916 0.000000\n0.000000 1.895740 5.731459\nMn V Cu O\n1 4 1 12\ndirect\n0.084372 0.915628 0.500000 Mn\n0.790968 0.611660 0.015386 V\n0.610070 0.785891 0.520544 V\n0.388340 0.209032 0.984614 V\n0.214109 0.389930 0.479456 V\n0.912001 0.087999 0.000000 Cu\n0.957769 0.804151 0.905258 O\n0.908098 0.379562 0.033187 O\n0.794757 0.956096 0.426693 O\n0.636306 0.640804 0.804963 O\n0.620438 0.091902 0.966813 O\n0.649476 0.639213 0.299310 O\n0.359196 0.363694 0.195037 O\n0.378964 0.905403 0.538023 O\n0.360787 0.350524 0.700690 O\n0.195849 0.042231 0.094742 O\n0.094597 0.621036 0.461977 O\n0.043904 0.205243 0.573307 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cu-Mn-O-V",
"density": 3.2100337992458035,
"density_atomic": 0.06766510422167044,
"volume": 266.0159946112271,
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"formula_full": "Mn1 V4 Cu1 O12",
"formula_reduced": "MnV4CuO12",
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"energy": -145.58443602,
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"spacegroup": 5
},
{
"id": "mp-1177833",
"created_at": "2022-09-04T14:39:10.719827Z",
"structure_string": "Li8 V12 Bi4 O32\n1.0\n6.207264 6.187858 0.000000\n-6.207264 6.187858 0.000000\n0.000000 0.003223 8.738472\nLi V Bi O\n8 12 4 32\ndirect\n0.000122 0.247355 0.622568 Li\n0.752645 0.999878 0.377432 Li\n0.747848 0.499358 0.880737 Li\n0.500642 0.252152 0.119263 Li\n0.495741 0.755354 0.627688 Li\n0.251607 0.996270 0.872146 Li\n0.244646 0.504259 0.372312 Li\n0.003730 0.748393 0.127854 Li\n0.893916 0.106084 0.000000 V\n0.876525 0.858348 0.768559 V\n0.859138 0.623600 0.517387 V\n0.641398 0.876523 0.013772 V\n0.625774 0.639801 0.268150 V\n0.603351 0.396649 0.500000 V\n0.390088 0.891659 0.251353 V\n0.376400 0.140862 0.482613 V\n0.360199 0.374226 0.731850 V\n0.141652 0.123475 0.231441 V\n0.123477 0.358602 0.986228 V\n0.108341 0.609912 0.748647 V\n0.876070 0.367940 0.250303 Bi\n0.632060 0.123930 0.749697 Bi\n0.374359 0.625641 0.000000 Bi\n0.123040 0.876960 0.500000 Bi\n0.912252 0.114028 0.240746 O\n0.899275 0.339447 0.983921 O\n0.876574 0.627143 0.738954 O\n0.885972 0.087748 0.759254 O\n0.861783 0.853618 0.538876 O\n0.869482 0.877503 0.998496 O\n0.852811 0.643319 0.297136 O\n0.836768 0.398328 0.514995 O\n0.660553 0.100725 0.016079 O\n0.635481 0.861837 0.798047 O\n0.629110 0.625081 0.496542 O\n0.638756 0.645311 0.038342 O\n0.609780 0.426743 0.259023 O\n0.622527 0.863722 0.243440 O\n0.601672 0.163232 0.485005 O\n0.573257 0.390220 0.740977 O\n0.414332 0.887072 0.016353 O\n0.396097 0.664169 0.262279 O\n0.374919 0.370890 0.503458 O\n0.385839 0.916232 0.488691 O\n0.356681 0.147189 0.702864 O\n0.372857 0.123426 0.261046 O\n0.354689 0.361244 0.961658 O\n0.335831 0.603903 0.737721 O\n0.164984 0.888756 0.239502 O\n0.146382 0.138217 0.461124 O\n0.136278 0.377473 0.756560 O\n0.138163 0.364519 0.201953 O\n0.112928 0.585668 0.983647 O\n0.122497 0.130518 0.001504 O\n0.111244 0.835016 0.760498 O\n0.083768 0.614161 0.511309 O\n",
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"formula_full": "Li8 V12 Bi4 O32",
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{
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"structure_string": "Eu1 H9 C5 N2 O8\n1.0\n3.740887 5.856909 0.000000\n-3.740887 5.856909 0.000000\n0.000000 2.182786 6.501619\nEu H C N O\n1 9 5 2 8\ndirect\n0.326102 0.673898 0.000000 Eu\n0.123109 0.318466 0.421785 H\n0.681534 0.876891 0.578215 H\n0.846709 0.412260 0.537298 H\n0.587740 0.153291 0.462702 H\n0.886620 0.147246 0.812610 H\n0.852754 0.113380 0.187390 H\n0.246537 0.753463 0.500000 H\n0.476474 0.143369 0.880063 H\n0.856631 0.523526 0.119937 H\n0.035540 0.145836 0.701992 C\n0.854164 0.964460 0.298008 C\n0.394714 0.605286 0.500000 C\n0.376342 0.147971 0.036497 C\n0.852029 0.623658 0.963503 C\n0.001297 0.304955 0.541272 N\n0.695045 0.998703 0.458728 N\n0.216431 0.004331 0.731699 O\n0.995669 0.783569 0.268301 O\n0.465372 0.520077 0.339299 O\n0.479923 0.534628 0.660701 O\n0.335225 0.309013 0.118217 O\n0.690987 0.664775 0.881783 O\n0.312251 0.994797 0.120791 O\n0.005203 0.687749 0.879209 O\n",
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"density": 2.1979015843846232,
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{
"id": "mp-777876",
"created_at": "2022-09-04T14:39:12.529938Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.797136 -0.058281 0.012717\n-0.058281 4.797136 0.012717\n0.042583 0.042583 15.682115\nFe O F\n10 6 14\ndirect\n0.979052 0.954002 0.993979 Fe\n0.034259 0.034571 0.199207 Fe\n0.965429 0.965741 0.400794 Fe\n0.045998 0.020948 0.606021 Fe\n0.028939 0.971061 0.800000 Fe\n0.500594 0.493098 0.100793 Fe\n0.506902 0.499406 0.499207 Fe\n0.500981 0.499019 0.300000 Fe\n0.473927 0.514144 0.695234 Fe\n0.485856 0.526073 0.904766 Fe\n0.189998 0.819837 0.700546 O\n0.180163 0.810002 0.899454 O\n0.332925 0.330374 0.200242 O\n0.310338 0.310395 0.589640 O\n0.689605 0.689662 0.010360 O\n0.669626 0.667075 0.399758 O\n0.198556 0.798441 0.096355 F\n0.205557 0.794443 0.300000 F\n0.201559 0.801444 0.503645 F\n0.282894 0.283665 0.009209 F\n0.288712 0.286532 0.398196 F\n0.292943 0.302043 0.802603 F\n0.713468 0.711288 0.201804 F\n0.716335 0.717106 0.590791 F\n0.697957 0.707057 0.797397 F\n0.802899 0.195711 0.094980 F\n0.804289 0.197101 0.505020 F\n0.795277 0.204723 0.300000 F\n0.795196 0.190233 0.898933 F\n0.809767 0.204804 0.701067 F\n",
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"formula_full": "Fe10 O6 F14",
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"energy": -207.95538574,
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{
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{
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{
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"structure_string": "Bi2 C8 S4 Cl6 O4\n1.0\n5.129302 8.061238 0.000000\n-5.129302 8.061238 0.000000\n0.000000 2.691977 8.044442\nBi C S Cl O\n2 8 4 6 4\ndirect\n0.056660 0.539998 0.431084 Bi\n0.460002 0.943340 0.568916 Bi\n0.263638 0.927220 0.268270 C\n0.072780 0.736362 0.731730 C\n0.334251 0.976221 0.330811 C\n0.023778 0.665749 0.669189 C\n0.710768 0.326736 0.057234 C\n0.673264 0.289232 0.942766 C\n0.759101 0.349146 0.170887 C\n0.650854 0.240899 0.829113 C\n0.229631 0.795426 0.205548 S\n0.204574 0.770369 0.794452 S\n0.877455 0.403937 0.220629 S\n0.596063 0.122545 0.779371 S\n0.974827 0.899364 0.215791 Cl\n0.100636 0.025173 0.784209 Cl\n0.690056 0.739587 0.420998 Cl\n0.260413 0.309944 0.579002 Cl\n0.198178 0.462050 0.137255 Cl\n0.537950 0.801822 0.862745 Cl\n0.243116 0.662139 0.353496 O\n0.337861 0.756884 0.646504 O\n0.889632 0.365029 0.402307 O\n0.634971 0.110368 0.597693 O\n",
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{
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"created_at": "2022-09-04T14:39:12.701024Z",
"structure_string": "Na9 Sm1 Ge4 Se12\n1.0\n6.215508 7.156793 0.000000\n-6.215508 7.156793 0.000000\n0.000000 2.119317 7.727553\nNa Sm Ge Se\n9 1 4 12\ndirect\n0.653846 0.848193 0.747576 Na\n0.151807 0.346154 0.252424 Na\n0.343137 0.150549 0.752481 Na\n0.849451 0.656863 0.247519 Na\n0.003339 0.501644 0.746938 Na\n0.498356 0.996661 0.253062 Na\n0.072580 0.927420 0.500000 Na\n0.932009 0.067991 0.000000 Na\n0.425376 0.574624 0.500000 Na\n0.572028 0.427972 0.000000 Sm\n0.273814 0.779897 0.133190 Ge\n0.783914 0.278841 0.630342 Ge\n0.220103 0.726186 0.866810 Ge\n0.721159 0.216086 0.369658 Ge\n0.138215 0.634520 0.370410 Se\n0.633158 0.147105 0.873648 Se\n0.365480 0.861785 0.629590 Se\n0.852895 0.366842 0.126352 Se\n0.535492 0.709470 0.116822 Se\n0.034548 0.218863 0.623985 Se\n0.222232 0.034248 0.124065 Se\n0.712122 0.532479 0.637961 Se\n0.965752 0.777768 0.875935 Se\n0.467521 0.287878 0.362039 Se\n0.290530 0.464508 0.883178 Se\n0.781137 0.965452 0.376015 Se\n",
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}