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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12136",
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"results": [
{
"id": "mp-849549",
"created_at": "2022-09-04T14:39:39.803250Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.891315 0.000000 0.000000\n0.231866 5.845579 0.000000\n0.059389 0.060795 15.947734\nMn O F\n12 5 19\ndirect\n0.985448 0.854892 0.418352 Mn\n0.020524 0.189268 0.242290 Mn\n0.012292 0.825387 0.079652 Mn\n0.985333 0.850138 0.752375 Mn\n0.972557 0.164913 0.581920 Mn\n0.986690 0.167799 0.909729 Mn\n0.504844 0.646787 0.585882 Mn\n0.488575 0.655838 0.922793 Mn\n0.493167 0.655006 0.249788 Mn\n0.471234 0.353658 0.086123 Mn\n0.510079 0.321208 0.421235 Mn\n0.530623 0.328076 0.745823 Mn\n0.782823 0.113757 0.478964 O\n0.779096 0.119763 0.801292 O\n0.715805 0.372933 0.639900 O\n0.279701 0.601460 0.028377 O\n0.292027 0.403117 0.191655 O\n0.764255 0.890675 0.301972 F\n0.767348 0.871326 0.642298 F\n0.772028 0.884654 0.970168 F\n0.756265 0.119565 0.132716 F\n0.751598 0.617235 0.143315 F\n0.740620 0.390843 0.310187 F\n0.728627 0.613729 0.471251 F\n0.731974 0.616461 0.814886 F\n0.718086 0.375748 0.980677 F\n0.264447 0.609722 0.365300 F\n0.259648 0.396462 0.527028 F\n0.294501 0.373148 0.852932 F\n0.271432 0.608801 0.702768 F\n0.232768 0.901893 0.191922 F\n0.230263 0.895456 0.533475 F\n0.236684 0.104917 0.358786 F\n0.222639 0.106177 0.020899 F\n0.230339 0.881205 0.858600 F\n0.215660 0.117990 0.684669 F\n",
"nsites": 36,
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"elements": [
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"O",
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"chemical_system": "F-Mn-O",
"density": 4.006616236849622,
"density_atomic": 0.07894967583437044,
"volume": 455.9866727701944,
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"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.8321763,
"energy_per_atom": -7.412004897222222,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:38.157000Z",
"spacegroup": 1
},
{
"id": "mp-1234698",
"created_at": "2022-09-04T14:39:39.799019Z",
"structure_string": "Y1 Th9 Mg1 O20\n1.0\n6.565028 -0.003168 4.539592\n-0.895392 6.418283 18.955973\n-0.021837 -0.028106 10.623890\nY Th Mg O\n1 9 1 20\ndirect\n0.963650 0.981051 0.084955 Y\n0.004754 0.198522 0.998768 Th\n0.507202 0.004132 0.986820 Th\n0.000350 0.420149 0.956961 Th\n0.496875 0.198639 0.005558 Th\n0.004268 0.588011 0.016504 Th\n0.510812 0.410170 0.976818 Th\n0.000467 0.799077 0.991441 Th\n0.499371 0.597405 0.003625 Th\n0.512048 0.795999 0.998241 Th\n0.189761 0.081643 0.606799 Mg\n0.123957 0.154742 0.231939 O\n0.128807 0.345733 0.250526 O\n0.639767 0.152952 0.238793 O\n0.370330 0.055002 0.737312 O\n0.127653 0.545753 0.251817 O\n0.630715 0.353064 0.236685 O\n0.382074 0.248878 0.744173 O\n0.122375 0.767396 0.218881 O\n0.884954 0.059235 0.724234 O\n0.125436 0.943866 0.264720 O\n0.628780 0.544931 0.255798 O\n0.379626 0.465967 0.715161 O\n0.872677 0.246734 0.759367 O\n0.380627 0.649739 0.743885 O\n0.630734 0.757080 0.232143 O\n0.621790 0.946989 0.257578 O\n0.880547 0.461191 0.724963 O\n0.378884 0.839757 0.761471 O\n0.872698 0.644628 0.763239 O\n0.878010 0.841562 0.760823 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Y",
"Th",
"Mg",
"O"
],
"chemical_system": "Mg-O-Th-Y",
"density": 9.266204577201403,
"density_atomic": 0.06860383271831064,
"volume": 451.86979752701154,
"volume_molar": 8.778140406130204,
"formula_full": "Y1 Th9 Mg1 O20",
"formula_reduced": "YTh9MgO20",
"formula_anonymous": "ABC9D20",
"energy": -300.42172261,
"energy_per_atom": -9.69102331,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -286.68172261,
"band_gap": 0.6037999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.786000Z",
"spacegroup": 1
},
{
"id": "mp-1235209",
"created_at": "2022-09-04T14:39:39.846169Z",
"structure_string": "Li1 Zn1 Sb4 O8\n1.0\n3.269291 0.076279 0.990416\n1.836042 6.339544 2.717738\n0.571830 1.220000 10.663320\nLi Zn Sb O\n1 1 4 8\ndirect\n0.627661 0.004982 0.751366 Li\n0.186944 0.129391 0.200785 Zn\n0.557207 0.321922 0.443642 Sb\n0.091911 0.732273 0.127173 Sb\n0.846058 0.353581 0.904872 Sb\n0.447708 0.800523 0.567378 Sb\n0.834051 0.698706 0.721249 O\n0.462838 0.226816 0.830917 O\n0.475072 0.724452 0.244378 O\n0.186499 0.393796 0.297226 O\n0.182220 0.066655 0.613202 O\n0.821192 0.065749 0.115245 O\n0.886073 0.036400 0.410552 O\n0.106066 0.435392 0.012058 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Zn",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Zn",
"density": 5.503004092718187,
"density_atomic": 0.06749608715014582,
"volume": 207.4194311272717,
"volume_molar": 8.922207218625399,
"formula_full": "Li1 Zn1 Sb4 O8",
"formula_reduced": "LiZn(SbO2)4",
"formula_anonymous": "ABC4D8",
"energy": -83.21541008,
"energy_per_atom": -5.943957862857142,
"energy_above_hull": null,
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"energy_uncorrected": -77.71941008,
"band_gap": 0.0,
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"total_magnetization": 2.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.237000Z",
"spacegroup": 1
},
{
"id": "mp-773004",
"created_at": "2022-09-04T14:39:39.917344Z",
"structure_string": "K8 Li8 Ni4 O16\n1.0\n5.570384 0.000000 0.000000\n0.104457 8.937331 0.000000\n1.491974 0.565133 10.259994\nK Li Ni O\n8 8 4 16\ndirect\n0.379807 0.781150 0.876410 K\n0.650470 0.463200 0.682730 K\n0.872377 0.702498 0.382542 K\n0.795914 0.039027 0.853059 K\n0.144643 0.996990 0.137609 K\n0.161192 0.221638 0.625854 K\n0.352744 0.491724 0.374752 K\n0.673833 0.299270 0.097065 K\n0.773722 0.972949 0.559510 Li\n0.915380 0.756758 0.695447 Li\n0.091669 0.242659 0.296117 Li\n0.189995 0.999460 0.426513 Li\n0.275844 0.516908 0.078857 Li\n0.063736 0.533713 0.813883 Li\n0.415161 0.753333 0.198235 Li\n0.602149 0.977115 0.292856 Li\n0.199876 0.290585 0.937487 Ni\n0.676039 0.208419 0.430706 Ni\n0.331302 0.778090 0.560539 Ni\n0.825959 0.715033 0.061158 Ni\n0.285346 0.106853 0.902733 O\n0.341428 0.471099 0.897253 O\n0.648644 0.177890 0.601432 O\n0.618029 0.782658 0.621375 O\n0.844221 0.378379 0.398512 O\n0.880859 0.051051 0.366080 O\n0.950110 0.325335 0.847503 O\n0.892138 0.718519 0.884747 O\n0.175953 0.301264 0.114043 O\n0.110877 0.700758 0.130166 O\n0.100226 0.926041 0.609374 O\n0.163167 0.604514 0.621027 O\n0.400387 0.174666 0.359169 O\n0.374978 0.812302 0.377254 O\n0.600720 0.582238 0.137678 O\n0.672347 0.894438 0.111669 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Li",
"Ni",
"O"
],
"chemical_system": "K-Li-Ni-O",
"density": 2.792812714199292,
"density_atomic": 0.07047943544307098,
"volume": 510.7872924021734,
"volume_molar": 8.544536036847687,
"formula_full": "K8 Li8 Ni4 O16",
"formula_reduced": "K2Li2NiO4",
"formula_anonymous": "AB2C2D4",
"energy": -179.45068591,
"energy_per_atom": -4.984741275277778,
"energy_above_hull": null,
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"energy_uncorrected": -158.29468591,
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"updated_at": "2021-11-28T01:34:38.089000Z",
"spacegroup": 1
},
{
"id": "mp-673255",
"created_at": "2022-09-04T14:39:39.900806Z",
"structure_string": "Cu9 Se8\n1.0\n3.354079 0.003836 1.930072\n1.115482 3.205728 1.937946\n-0.461560 -0.230263 31.646417\nCu Se\n9 8\ndirect\n0.304361 0.263379 0.031993 Cu\n0.249967 0.258771 0.153195 Cu\n0.823090 0.714072 0.218543 Cu\n0.814642 0.717435 0.343339 Cu\n0.822355 0.725248 0.465453 Cu\n0.823757 0.725776 0.590111 Cu\n0.825192 0.726805 0.714753 Cu\n0.827360 0.732945 0.838282 Cu\n0.849348 0.764424 0.957886 Cu\n0.072332 0.010795 0.995695 Se\n0.006396 0.000959 0.121956 Se\n0.065097 0.970114 0.250455 Se\n0.065883 0.976671 0.498195 Se\n0.064432 0.975833 0.373624 Se\n0.067760 0.977450 0.622713 Se\n0.071290 0.981018 0.746470 Se\n0.077736 0.993307 0.868210 Se\n",
"nsites": 17,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 5.810119685312726,
"density_atomic": 0.0494202443698921,
"volume": 343.988586393085,
"volume_molar": 12.185574629956344,
"formula_full": "Cu9 Se8",
"formula_reduced": "Cu9Se8",
"formula_anonymous": "A8B9",
"energy": -70.59430671,
"energy_per_atom": -4.1526062770588235,
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"updated_at": "2021-11-28T01:34:33.833000Z",
"spacegroup": 1
},
{
"id": "mp-1229151",
"created_at": "2022-09-04T14:39:39.912106Z",
"structure_string": "Ag15 S5 I4 Br1\n1.0\n4.936213 0.027121 4.954583\n-4.911428 4.955389 4.957660\n-0.028437 -9.849805 4.868269\nAg S I Br\n15 5 4 1\ndirect\n0.274470 0.243898 0.867244 Ag\n0.678525 0.645865 0.064185 Ag\n0.078452 0.045056 0.260539 Ag\n0.476349 0.444328 0.465502 Ag\n0.876763 0.845325 0.666804 Ag\n0.446177 0.055428 0.012231 Ag\n0.844615 0.455417 0.211787 Ag\n0.242842 0.858159 0.413094 Ag\n0.643025 0.257036 0.613212 Ag\n0.045263 0.660816 0.815230 Ag\n0.395176 0.885954 0.750319 Ag\n0.801683 0.281045 0.949012 Ag\n0.197913 0.685577 0.148558 Ag\n0.599669 0.084977 0.346947 Ag\n0.997893 0.484152 0.549739 Ag\n0.844585 0.304948 0.383878 S\n0.242109 0.707877 0.587105 S\n0.641696 0.106345 0.787757 S\n0.042289 0.507010 0.985703 S\n0.442955 0.907062 0.184421 S\n0.395504 0.400709 0.202457 I\n0.795071 0.800256 0.400890 I\n0.194645 0.199458 0.602439 I\n0.595867 0.598962 0.800504 I\n0.008462 0.001340 0.996441 Br\n",
"nsites": 25,
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"elements": [
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"S",
"I",
"Br"
],
"chemical_system": "Ag-Br-I-S",
"density": 6.535109634527873,
"density_atomic": 0.04158655390079966,
"volume": 601.1558461813129,
"volume_molar": 14.4809804976031,
"formula_full": "Ag15 S5 I4 Br1",
"formula_reduced": "Ag15S5I4Br",
"formula_anonymous": "AB4C5D15",
"energy": -77.99784024,
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"updated_at": "2021-11-28T01:34:38.814000Z",
"spacegroup": 1
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{
"id": "mp-1235165",
"created_at": "2022-09-04T14:39:40.105655Z",
"structure_string": "Li1 Te4 H4 O6 F8\n1.0\n5.030921 -0.030233 -0.069377\n2.478335 5.951512 -0.435696\n2.382893 -0.741496 11.332020\nLi Te H O F\n1 4 4 6 8\ndirect\n0.622078 0.316693 0.157480 Li\n0.807960 0.261044 0.874692 Te\n0.905132 0.768031 0.115414 Te\n0.415101 0.772551 0.611848 Te\n0.716751 0.282432 0.414671 Te\n0.220660 0.290562 0.725313 H\n0.102868 0.703483 0.298646 H\n0.693146 0.780187 0.763017 H\n0.138559 0.186090 0.239065 H\n0.717004 0.565329 0.475969 O\n0.914221 0.143153 0.008664 O\n0.618496 0.668565 0.734176 O\n0.928112 0.293123 0.257714 O\n0.190665 0.161670 0.760087 O\n0.956028 0.836223 0.273468 O\n0.385759 0.472863 0.330678 F\n0.331539 0.482227 0.631705 F\n0.512035 0.050218 0.180496 F\n0.854688 0.944937 0.805896 F\n0.107481 0.132172 0.453436 F\n0.664850 0.945061 0.570240 F\n0.332374 0.530121 0.085988 F\n0.910498 0.527850 0.921812 F\n",
"nsites": 23,
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"elements": [
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"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-Te",
"density": 3.761193017943074,
"density_atomic": 0.06771373928405694,
"volume": 339.66518823477975,
"volume_molar": 8.893528586181477,
"formula_full": "Li1 Te4 H4 O6 F8",
"formula_reduced": "LiTe4H4(O3F4)2",
"formula_anonymous": "AB4C4D6E8",
"energy": -116.38264422999998,
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"updated_at": "2021-11-28T01:34:37.630000Z",
"spacegroup": 1
},
{
"id": "mp-753067",
"created_at": "2022-09-04T14:39:40.259872Z",
"structure_string": "Fe8 O6 F10\n1.0\n4.821588 0.000000 0.000000\n-0.015632 6.151742 0.000000\n-0.119060 -0.018348 9.662460\nFe O F\n8 6 10\ndirect\n0.008372 0.000268 0.005725 Fe\n0.959350 0.499884 0.983307 Fe\n0.008077 0.999608 0.502995 Fe\n0.985363 0.499503 0.490026 Fe\n0.459746 0.751315 0.762604 Fe\n0.495981 0.247392 0.744174 Fe\n0.528190 0.751025 0.267402 Fe\n0.559513 0.250102 0.248933 Fe\n0.821602 0.246428 0.087246 O\n0.666590 0.496586 0.843559 O\n0.706767 0.999321 0.341955 O\n0.699361 0.501679 0.339477 O\n0.314539 0.002474 0.664861 O\n0.171490 0.752400 0.909944 O\n0.786137 0.747012 0.609616 F\n0.802197 0.253316 0.607323 F\n0.793431 0.752538 0.096849 F\n0.693115 0.000759 0.856216 F\n0.292125 0.497858 0.650245 F\n0.313030 0.997919 0.150125 F\n0.310354 0.503883 0.148698 F\n0.222139 0.250854 0.393832 F\n0.193996 0.249337 0.898619 F\n0.208534 0.748540 0.396267 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.245446123424291,
"density_atomic": 0.08374045608475786,
"volume": 286.59982429171885,
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"formula_full": "Fe8 O6 F10",
"formula_reduced": "Fe4O3F5",
"formula_anonymous": "A3B4C5",
"energy": -167.80421264999998,
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"updated_at": "2021-11-28T01:34:37.874000Z",
"spacegroup": 1
},
{
"id": "mp-764701",
"created_at": "2022-09-04T14:39:40.098413Z",
"structure_string": "Li8 Mn5 O10\n1.0\n5.227112 0.000000 0.000000\n-0.164959 5.489395 0.000000\n-0.401909 -2.272938 8.093453\nLi Mn O\n8 5 10\ndirect\n0.621328 0.358155 0.009286 Li\n0.593520 0.896885 0.190913 Li\n0.377063 0.254167 0.203498 Li\n0.613403 0.557393 0.400116 Li\n0.361667 0.478921 0.602823 Li\n0.585301 0.117159 0.562867 Li\n0.598486 0.726974 0.820756 Li\n0.370616 0.068389 0.799841 Li\n0.006047 0.987172 0.996494 Mn\n0.038696 0.605173 0.200144 Mn\n0.987611 0.800741 0.601333 Mn\n0.997910 0.406505 0.800724 Mn\n0.999214 0.189513 0.394182 Mn\n0.789133 0.684886 0.007937 O\n0.227219 0.289499 0.996139 O\n0.218172 0.943457 0.184616 O\n0.752368 0.274909 0.221955 O\n0.780514 0.889411 0.400169 O\n0.226529 0.482859 0.389910 O\n0.730150 0.480625 0.609284 O\n0.211483 0.148556 0.594604 O\n0.233001 0.733484 0.784525 O\n0.753655 0.071521 0.827277 O\n",
"nsites": 23,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.505202379734456,
"density_atomic": 0.09903933117903786,
"volume": 232.2309705264655,
"volume_molar": 6.080554753659942,
"formula_full": "Li8 Mn5 O10",
"formula_reduced": "Li8Mn5O10",
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{
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{
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}