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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=9",
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"results": [
{
"id": "mp-752748",
"created_at": "2022-09-04T14:41:07.082291Z",
"structure_string": "Mn6 O2 F10\n1.0\n4.890292 0.000000 0.000000\n0.132520 5.895601 0.000000\n0.228269 0.455595 8.085545\nMn O F\n6 2 10\ndirect\n0.500000 0.500000 0.000000 Mn\n0.517481 0.815609 0.665464 Mn\n0.482519 0.184391 0.334536 Mn\n0.977226 0.346971 0.678360 Mn\n0.022774 0.653029 0.321640 Mn\n0.000000 0.000000 0.000000 Mn\n0.682857 0.535746 0.784197 O\n0.317143 0.464254 0.215803 O\n0.805230 0.369359 0.436629 F\n0.802303 0.034869 0.765410 F\n0.797278 0.700950 0.100306 F\n0.697042 0.204606 0.096674 F\n0.701322 0.874255 0.423739 F\n0.298678 0.125745 0.576261 F\n0.302958 0.795394 0.903326 F\n0.194770 0.630641 0.563371 F\n0.197697 0.965131 0.234590 F\n0.202722 0.299050 0.899694 F\n",
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"elements": [
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"formula_full": "Mn6 O2 F10",
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"spacegroup": 2
},
{
"id": "mp-1097004",
"created_at": "2022-09-04T14:41:07.001729Z",
"structure_string": "H24 Pb4 C4 N4 Cl12\n1.0\n8.218229 0.002090 -0.064432\n0.002103 8.217368 -0.095777\n-0.094606 -0.138724 12.348751\nH Pb C N Cl\n24 4 4 4 12\nSelective dynamics\ndirect\n0.412562 0.914237 0.705445 T T T H\n0.625740 0.961838 0.708278 T T T H\n0.393961 0.038280 0.887332 T T T H\n0.588150 0.089599 0.887671 T T T H\n0.540040 0.894743 0.888850 T T T H\n0.917226 0.411065 0.702233 T T T H\n0.127802 0.468842 0.708145 T T T H\n0.887150 0.523552 0.884238 T T T H\n0.079849 0.586599 0.890897 T T T H\n0.037012 0.389020 0.885076 T T T H\n0.877534 0.489368 0.202956 T T T H\n0.072518 0.391487 0.207196 T T T H\n0.926469 0.593688 0.387023 T T T H\n0.111899 0.510267 0.389821 T T T H\n0.948463 0.393468 0.384194 T T T H\n0.418119 0.911013 0.202970 T T T H\n0.627226 0.974109 0.208262 T T T H\n0.388027 0.019988 0.386127 T T T H\n0.579688 0.087026 0.391750 T T T H\n0.540542 0.888774 0.385064 T T T H\n0.059902 0.609528 0.208071 T T T H\n0.972603 0.622353 0.707236 T T T H\n0.478197 0.122483 0.706585 T T T H\n0.468092 0.123603 0.209244 T T T H\n0.996161 0.997901 0.024171 T T T Pb\n0.498038 0.499171 0.524400 T T T Pb\n0.004465 0.998581 0.524385 T T T Pb\n0.496803 0.497634 0.024054 T T T Pb\n0.504000 0.002391 0.235164 T T T C\n0.004985 0.500800 0.734126 T T T C\n0.002142 0.497493 0.234363 T T T C\n0.505056 0.000067 0.735103 T T T C\n0.502453 0.999371 0.355888 T T T N\n0.001645 0.499899 0.855046 T T T N\n0.997235 0.499275 0.355221 T T T N\n0.505486 0.004636 0.856183 T T T N\n0.001645 0.001162 0.238743 T T T Cl\n0.501635 0.498769 0.738793 T T T Cl\n0.999335 0.999762 0.738693 T T T Cl\n0.501063 0.501027 0.238604 T T T Cl\n0.229115 0.732652 0.999120 T T T Cl\n0.737035 0.235143 0.494969 T T T Cl\n0.256770 0.225607 0.996399 T T T Cl\n0.767470 0.735218 0.494368 T T T Cl\n0.760867 0.264225 0.994747 T T T Cl\n0.268577 0.766579 0.499442 T T T Cl\n0.723953 0.758373 0.996655 T T T Cl\n0.234627 0.268113 0.498862 T T T Cl\n",
"nsites": 48,
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"elements": [
"H",
"Pb",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb",
"density": 2.753353599090465,
"density_atomic": 0.05756920013378279,
"volume": 833.7791716482893,
"volume_molar": 10.460699030046246,
"formula_full": "H24 Pb4 C4 N4 Cl12",
"formula_reduced": "H6PbCNCl3",
"formula_anonymous": "ABCD3E6",
"energy": -226.37993844,
"energy_per_atom": -4.7162487175,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:09.641000Z",
"spacegroup": 1
},
{
"id": "mp-1211556",
"created_at": "2022-09-04T14:41:07.020411Z",
"structure_string": "K4 Ho4 Mo8 O32\n1.0\n5.134316 0.000000 0.000000\n0.000000 8.092565 0.000000\n0.000000 0.000000 18.446120\nK Ho Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769946 K\n0.000000 0.250000 0.230054 K\n0.500000 0.250000 0.730054 K\n0.500000 0.750000 0.269946 K\n0.000000 0.750000 0.005888 Ho\n0.000000 0.250000 0.994112 Ho\n0.500000 0.250000 0.494112 Ho\n0.500000 0.750000 0.505888 Ho\n0.022551 0.516184 0.399175 Mo\n0.977449 0.483816 0.600825 Mo\n0.477449 0.016184 0.100825 Mo\n0.977449 0.983816 0.399175 Mo\n0.522551 0.983816 0.899175 Mo\n0.022551 0.016184 0.600825 Mo\n0.522551 0.483816 0.100825 Mo\n0.477449 0.516184 0.899175 Mo\n0.102234 0.974396 0.310677 O\n0.897766 0.025604 0.689323 O\n0.397766 0.474396 0.189323 O\n0.897766 0.525604 0.310677 O\n0.602234 0.525604 0.810677 O\n0.102234 0.474396 0.689323 O\n0.602234 0.025604 0.189323 O\n0.397766 0.974396 0.810677 O\n0.268620 0.837822 0.098726 O\n0.731380 0.162178 0.901274 O\n0.231380 0.337822 0.401274 O\n0.731380 0.662178 0.098726 O\n0.768620 0.662178 0.598726 O\n0.268620 0.337822 0.901274 O\n0.768620 0.162178 0.401274 O\n0.231380 0.837822 0.598726 O\n0.247893 0.504601 0.034763 O\n0.752107 0.495399 0.965237 O\n0.252107 0.004601 0.465237 O\n0.752107 0.995399 0.034763 O\n0.747893 0.995399 0.534763 O\n0.247893 0.004601 0.965237 O\n0.747893 0.495399 0.465237 O\n0.252107 0.504601 0.534763 O\n0.246501 0.689989 0.407626 O\n0.753499 0.310011 0.592374 O\n0.253499 0.189989 0.092374 O\n0.753499 0.810011 0.407626 O\n0.746501 0.810011 0.907626 O\n0.246501 0.189989 0.592374 O\n0.746501 0.310011 0.092374 O\n0.253499 0.689989 0.907626 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Ho",
"Mo",
"O"
],
"chemical_system": "Ho-K-Mo-O",
"density": 4.5403238738354235,
"density_atomic": 0.06262783762181626,
"volume": 766.4323378024362,
"volume_molar": 9.615757127629458,
"formula_full": "K4 Ho4 Mo8 O32",
"formula_reduced": "KHo(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -390.27845933,
"energy_per_atom": -8.130801236041666,
"energy_above_hull": null,
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"energy_uncorrected": -342.67845933,
"band_gap": 3.5792,
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"total_magnetization": 6.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.544000Z",
"spacegroup": 60
},
{
"id": "mp-1079859",
"created_at": "2022-09-04T14:41:07.033267Z",
"structure_string": "Ca2 Fe2 As2 F2\n1.0\n3.933336 0.000000 0.000000\n0.000000 3.981276 0.000000\n0.000000 0.000000 9.018918\nCa Fe As F\n2 2 2 2\ndirect\n0.500000 0.000000 0.144095 Ca\n0.000000 0.500000 0.855905 Ca\n0.500000 0.500000 0.491857 Fe\n0.000000 0.000000 0.508143 Fe\n0.500000 0.000000 0.680900 As\n0.000000 0.500000 0.319100 As\n0.500000 0.500000 0.000549 F\n0.000000 0.000000 0.999451 F\n",
"nsites": 8,
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"elements": [
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"Fe",
"As",
"F"
],
"chemical_system": "As-Ca-F-Fe",
"density": 4.464120586611354,
"density_atomic": 0.056643778487123576,
"volume": 141.2335160836522,
"volume_molar": 10.631601423568467,
"formula_full": "Ca2 Fe2 As2 F2",
"formula_reduced": "CaFeAsF",
"formula_anonymous": "ABCD",
"energy": -47.15131675,
"energy_per_atom": -5.89391459375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:09.761000Z",
"spacegroup": 59
},
{
"id": "mp-755959",
"created_at": "2022-09-04T14:41:07.034340Z",
"structure_string": "Na4 Li4 O4\n1.0\n-4.530720 4.530720 2.278723\n4.530720 -4.530720 2.278723\n4.530720 4.530720 -2.278723\nNa Li O\n4 4 4\ndirect\n0.500000 0.158029 0.658029 Na\n0.158029 0.500000 0.658029 Na\n0.841971 0.500000 0.341971 Na\n0.500000 0.841971 0.341971 Na\n0.849726 0.150274 0.000000 Li\n0.849726 0.849726 0.699452 Li\n0.150274 0.150274 0.300548 Li\n0.150274 0.849726 0.000000 Li\n0.000000 0.718703 0.718703 O\n0.718703 0.000000 0.718703 O\n0.281297 0.000000 0.281297 O\n0.000000 0.281297 0.281297 O\n",
"nsites": 12,
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"elements": [
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"Li",
"O"
],
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"density": 1.6305013425469255,
"density_atomic": 0.06413502552790833,
"volume": 187.10525023145436,
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"formula_full": "Na4 Li4 O4",
"formula_reduced": "NaLiO",
"formula_anonymous": "ABC",
"energy": -52.46919102,
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"updated_at": "2021-11-28T01:35:12.100000Z",
"spacegroup": 139
},
{
"id": "mp-4992",
"created_at": "2022-09-04T14:41:07.094310Z",
"structure_string": "Sc2 Cr2 C4\n1.0\n1.629222 -2.821895 0.000000\n1.629222 2.821895 0.000000\n0.000000 0.000000 9.028115\nSc Cr C\n2 2 4\ndirect\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.333333 0.666667 0.834583 C\n0.666667 0.333333 0.334583 C\n0.333333 0.666667 0.665417 C\n0.666667 0.333333 0.165417 C\n",
"nsites": 8,
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"elements": [
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"Cr",
"C"
],
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"density": 4.839726602830661,
"density_atomic": 0.09636998533937331,
"volume": 83.01339853718424,
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"formula_full": "Sc2 Cr2 C4",
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"updated_at": "2021-11-28T01:35:13.549000Z",
"spacegroup": 194
},
{
"id": "mp-758611",
"created_at": "2022-09-04T14:41:07.112622Z",
"structure_string": "Li2 Fe8 P6 O24\n1.0\n6.388348 5.916229 0.000000\n-6.388348 5.916229 0.000000\n0.000000 3.000808 5.890986\nLi Fe P O\n2 8 6 24\ndirect\n0.996920 0.013509 0.749660 Li\n0.013509 0.996920 0.249660 Li\n0.944070 0.624990 0.627225 Fe\n0.624990 0.944070 0.127225 Fe\n0.263087 0.727216 0.758212 Fe\n0.513809 0.527292 0.536580 Fe\n0.727216 0.263087 0.258212 Fe\n0.527292 0.513809 0.036580 Fe\n0.371087 0.059219 0.866561 Fe\n0.059219 0.371087 0.366561 Fe\n0.670075 0.880868 0.622076 P\n0.880868 0.670075 0.122076 P\n0.699216 0.300248 0.751578 P\n0.300248 0.699216 0.251578 P\n0.114575 0.336101 0.873027 P\n0.336101 0.114575 0.373027 P\n0.609356 0.954884 0.809575 O\n0.848902 0.850321 0.585745 O\n0.954884 0.609356 0.309575 O\n0.850321 0.848902 0.085745 O\n0.322270 0.986440 0.607821 O\n0.541820 0.715021 0.694029 O\n0.714330 0.480008 0.762689 O\n0.986440 0.322270 0.107821 O\n0.724396 0.190022 0.965013 O\n0.811876 0.278731 0.535127 O\n0.715021 0.541820 0.194029 O\n0.480008 0.714330 0.262689 O\n0.522940 0.283442 0.733122 O\n0.273601 0.467590 0.811917 O\n0.190022 0.724396 0.465013 O\n0.278731 0.811876 0.035127 O\n0.002941 0.671409 0.892424 O\n0.283442 0.522940 0.233122 O\n0.467590 0.273601 0.311917 O\n0.671409 0.002941 0.392424 O\n0.151102 0.159844 0.900960 O\n0.039653 0.396758 0.685879 O\n0.159844 0.151102 0.400960 O\n0.396758 0.039653 0.185879 O\n",
"nsites": 40,
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"elements": [
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"P",
"O"
],
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"density": 3.8426691566696705,
"density_atomic": 0.08982732423456237,
"volume": 445.29880346373955,
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"formula_full": "Li2 Fe8 P6 O24",
"formula_reduced": "LiFe4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -314.97674229,
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"updated_at": "2021-11-28T01:35:15.774000Z",
"spacegroup": 9
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{
"id": "mp-753346",
"created_at": "2022-09-04T14:41:07.113353Z",
"structure_string": "Li8 V4 Si4 O16\n1.0\n0.000000 5.262550 -0.000055\n-6.763831 -0.000049 4.808920\n6.763657 -0.000050 4.808691\nLi V Si O\n8 4 4 16\ndirect\n0.324275 0.368258 0.618167 Li\n0.324196 0.868166 0.117969 Li\n0.675760 0.118040 0.368217 Li\n0.675675 0.618084 0.868192 Li\n0.324305 0.118098 0.868192 Li\n0.324258 0.618039 0.368231 Li\n0.675732 0.868251 0.618153 Li\n0.675797 0.368160 0.117968 Li\n0.804274 0.983197 0.983177 V\n0.195716 0.483204 0.983181 V\n0.804251 0.483069 0.483055 V\n0.195775 0.983054 0.483045 V\n0.174449 0.252075 0.252094 Si\n0.174297 0.752107 0.752083 Si\n0.825559 0.752082 0.252101 Si\n0.825688 0.252097 0.752073 Si\n0.189957 0.424127 0.424219 O\n0.189740 0.924237 0.924156 O\n0.810046 0.924138 0.424220 O\n0.810256 0.424225 0.924151 O\n0.865324 0.211864 0.211886 O\n0.865237 0.711796 0.711787 O\n0.134745 0.211797 0.711786 O\n0.134692 0.711885 0.211910 O\n0.687629 0.297926 0.594488 O\n0.687630 0.798006 0.094513 O\n0.312401 0.094472 0.297946 O\n0.312274 0.594569 0.798042 O\n0.312376 0.797924 0.594501 O\n0.312365 0.298014 0.094511 O\n0.687701 0.094555 0.798020 O\n0.687620 0.594478 0.297961 O\n",
"nsites": 32,
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"elements": [
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"V",
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"O"
],
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"density": 3.044385863276719,
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"volume": 342.3344487967712,
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"formula_full": "Li8 V4 Si4 O16",
"formula_reduced": "Li2VSiO4",
"formula_anonymous": "ABC2D4",
"energy": -236.22450328,
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"updated_at": "2021-11-28T01:35:10.724000Z",
"spacegroup": 31
},
{
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