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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10118",
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"results": [
{
"id": "mp-1218738",
"created_at": "2022-09-04T14:42:29.578113Z",
"structure_string": "Sr6 Ca4 Cu17 O29\n1.0\n-5.698004 -6.718064 0.000000\n-5.678149 6.701246 0.000000\n-5.688077 -0.008409 -9.787496\nSr Ca Cu O\n6 4 17 29\ndirect\n0.435496 0.173223 0.398781 Sr\n0.165723 0.427996 0.398781 Sr\n0.564504 0.826777 0.601219 Sr\n0.834277 0.572004 0.601219 Sr\n0.626383 0.362499 0.000000 Sr\n0.373617 0.637501 0.000000 Sr\n0.777734 0.028250 0.197370 Ca\n0.024896 0.774380 0.197370 Ca\n0.222266 0.971750 0.802630 Ca\n0.975104 0.225620 0.802630 Ca\n0.234128 0.231596 0.199420 Cu\n0.566452 0.568985 0.199420 Cu\n0.765872 0.768404 0.800580 Cu\n0.433548 0.431015 0.800580 Cu\n0.837257 0.834416 0.000000 Cu\n0.162743 0.165584 0.000000 Cu\n0.356111 0.856111 0.287778 Cu\n0.643889 0.143889 0.712222 Cu\n0.500000 0.000000 0.000000 Cu\n0.787398 0.287398 0.425205 Cu\n0.212602 0.712602 0.574795 Cu\n0.634050 0.637378 0.400192 Cu\n0.965758 0.962430 0.400192 Cu\n0.365950 0.362622 0.599808 Cu\n0.034242 0.037570 0.599808 Cu\n0.929644 0.429644 0.140711 Cu\n0.070356 0.570356 0.859289 Cu\n0.412815 0.877945 0.430619 O\n0.156566 0.691436 0.430619 O\n0.587185 0.122055 0.569381 O\n0.843434 0.308564 0.569381 O\n0.536535 0.046251 0.148054 O\n0.315411 0.805695 0.148054 O\n0.463465 0.953749 0.851946 O\n0.684589 0.194305 0.851946 O\n0.090268 0.633920 0.000000 O\n0.909732 0.366080 0.000000 O\n0.970143 0.477622 0.280011 O\n0.749846 0.242367 0.280011 O\n0.029857 0.522378 0.719989 O\n0.250154 0.757633 0.719989 O\n0.323794 0.332900 0.000000 O\n0.676206 0.667100 0.000000 O\n0.400371 0.400371 0.199258 O\n0.599629 0.599629 0.800742 O\n0.801702 0.801702 0.396596 O\n0.198298 0.198298 0.603404 O\n0.000000 0.000000 0.000000 O\n0.133080 0.125755 0.398770 O\n0.468151 0.475476 0.398770 O\n0.866920 0.874245 0.601230 O\n0.531849 0.524524 0.601230 O\n0.732391 0.738804 0.199828 O\n0.067781 0.061369 0.199828 O\n0.267609 0.261196 0.800172 O\n0.932219 0.938631 0.800172 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Sr",
"density": 4.957302922322532,
"density_atomic": 0.0749586515047431,
"volume": 747.07854098011,
"volume_molar": 8.03395023671009,
"formula_full": "Sr6 Ca4 Cu17 O29",
"formula_reduced": "Sr6Ca4Cu17O29",
"formula_anonymous": "A4B6C17D29",
"energy": -330.5771563,
"energy_per_atom": -5.903163505357143,
"energy_above_hull": null,
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"energy_uncorrected": -310.6541563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9176682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.564000Z",
"spacegroup": 12
},
{
"id": "mp-762521",
"created_at": "2022-09-04T14:46:23.887116Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n5.954056 0.000000 0.000000\n-1.633083 7.734225 0.000000\n-2.855419 -3.433738 9.505563\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.758134 0.010978 0.499170 Li\n0.075300 0.322489 0.500858 Li\n0.995440 0.997758 0.996131 Mn\n0.495893 0.998825 0.997543 Mn\n0.334362 0.335753 0.002651 Mn\n0.167559 0.667034 0.000820 Mn\n0.838206 0.336195 0.004821 Mn\n0.665632 0.664159 0.996718 Mn\n0.246778 0.004723 0.497269 Al\n0.586322 0.328366 0.502342 Al\n0.917240 0.666642 0.500066 Al\n0.416385 0.666797 0.500293 Al\n0.388883 0.025378 0.289913 H\n0.910946 0.324925 0.709860 H\n0.921144 0.008906 0.289790 H\n0.771476 0.650127 0.713168 H\n0.446944 0.305359 0.710177 H\n0.720766 0.362676 0.295494 H\n0.261236 0.660300 0.704757 H\n0.568446 0.675184 0.295762 H\n0.256147 0.361222 0.300561 H\n0.113729 0.970740 0.704718 H\n0.067177 0.678246 0.286611 H\n0.576176 0.975439 0.699661 H\n0.217121 0.068834 0.899512 O\n0.448209 0.074962 0.393911 O\n0.853261 0.285889 0.607181 O\n0.051443 0.398936 0.900648 O\n0.702114 0.074709 0.894629 O\n0.979664 0.047177 0.392423 O\n0.122612 0.280831 0.106260 O\n0.703343 0.609894 0.607861 O\n0.552386 0.393920 0.900389 O\n0.384741 0.258886 0.606299 O\n0.617216 0.269252 0.104967 O\n0.784003 0.410059 0.399442 O\n0.202911 0.617109 0.600398 O\n0.358216 0.740720 0.890182 O\n0.449802 0.601758 0.101493 O\n0.323331 0.409941 0.404547 O\n0.630551 0.715832 0.399641 O\n0.049485 0.923519 0.600864 O\n0.882618 0.712850 0.892695 O\n0.294279 0.927258 0.104278 O\n0.974124 0.596185 0.111144 O\n0.130268 0.724287 0.392568 O\n0.510457 0.923499 0.595710 O\n0.777722 0.935672 0.094406 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.215067608474747,
"density_atomic": 0.10965632213897689,
"volume": 437.7312594814686,
"volume_molar": 5.491831790936434,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -330.57760521,
"energy_per_atom": -6.887033441875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -304.08160521,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 20.0157046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.956000Z",
"spacegroup": 1
},
{
"id": "mp-510018",
"created_at": "2022-09-04T14:45:29.392677Z",
"structure_string": "Rb4 Cu2 H24 Se4 O28\n1.0\n12.768903 0.000000 0.000000\n0.000000 6.410741 0.000000\n0.000000 2.330325 9.198808\nRb Cu H Se O\n4 2 24 4 28\ndirect\n0.349252 0.653527 0.123939 Rb\n0.849252 0.346473 0.376061 Rb\n0.650748 0.346473 0.876061 Rb\n0.150748 0.653527 0.623939 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.864935 0.691389 0.031899 H\n0.364935 0.308611 0.468101 H\n0.135065 0.308611 0.968101 H\n0.635065 0.691389 0.531899 H\n0.942064 0.679640 0.900982 H\n0.442064 0.320360 0.599018 H\n0.057936 0.320360 0.099018 H\n0.557936 0.679640 0.400982 H\n0.875542 0.086154 0.772684 H\n0.375542 0.913846 0.727316 H\n0.124458 0.913846 0.227316 H\n0.624458 0.086154 0.272684 H\n0.910515 0.310108 0.808818 H\n0.410515 0.689892 0.691182 H\n0.089485 0.689892 0.191182 H\n0.589485 0.310108 0.308818 H\n0.811771 0.003827 0.167501 H\n0.311771 0.996173 0.332499 H\n0.188229 0.996173 0.832499 H\n0.688229 0.003827 0.667501 H\n0.899202 0.926389 0.286603 H\n0.399202 0.073611 0.213397 H\n0.100798 0.073611 0.713397 H\n0.600798 0.926389 0.786603 H\n0.358642 0.270020 0.891447 Se\n0.858642 0.729980 0.608553 Se\n0.641358 0.729980 0.108553 Se\n0.141358 0.270020 0.391447 Se\n0.938949 0.719486 0.996796 O\n0.438949 0.280514 0.503204 O\n0.061051 0.280514 0.003204 O\n0.561051 0.719486 0.496796 O\n0.889812 0.157680 0.853053 O\n0.389812 0.842320 0.646947 O\n0.110188 0.842320 0.146947 O\n0.610188 0.157680 0.353053 O\n0.884582 0.032924 0.193457 O\n0.384582 0.967076 0.306543 O\n0.115418 0.967076 0.806543 O\n0.615418 0.032924 0.693457 O\n0.430090 0.240154 0.042271 O\n0.930090 0.759846 0.457729 O\n0.569910 0.759846 0.957729 O\n0.069910 0.240154 0.542271 O\n0.250654 0.413865 0.903394 O\n0.750654 0.586135 0.596606 O\n0.749346 0.586135 0.096606 O\n0.249346 0.413865 0.403394 O\n0.431017 0.409630 0.750878 O\n0.931017 0.590370 0.749122 O\n0.568983 0.590370 0.249122 O\n0.068983 0.409630 0.250878 O\n0.324850 0.029790 0.862832 O\n0.824850 0.970210 0.637168 O\n0.675150 0.970210 0.137168 O\n0.175150 0.029790 0.362832 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Rb",
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Rb-Se",
"density": 2.7719349948599588,
"density_atomic": 0.08233762127094897,
"volume": 752.9972209905868,
"volume_molar": 7.313960091442162,
"formula_full": "Rb4 Cu2 H24 Se4 O28",
"formula_reduced": "Rb2CuH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -330.58035779,
"energy_per_atom": -5.331941254677419,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -311.34435779,
"band_gap": 0.5613,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.8870333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.745000Z",
"spacegroup": 14
},
{
"id": "mp-1272167",
"created_at": "2022-09-04T14:45:16.399780Z",
"structure_string": "Ca4 La8 Mn4 O24\n1.0\n-1.660087 -4.771615 2.958196\n9.961339 -0.102028 5.424434\n-3.464180 4.720606 5.670498\nCa La Mn O\n4 8 4 24\ndirect\n0.999992 0.499994 0.500024 Ca\n0.500004 0.750003 0.999979 Ca\n0.999996 0.000005 0.500023 Ca\n0.500002 0.249999 0.999977 Ca\n0.000009 0.760483 0.760484 La\n0.500002 0.010511 0.260486 La\n0.000009 0.260475 0.760485 La\n0.499997 0.510496 0.260483 La\n0.999996 0.239491 0.239512 La\n0.499996 0.489518 0.739518 La\n0.999996 0.739500 0.239513 La\n0.499994 0.989526 0.739518 La\n0.999991 0.499982 0.999991 Mn\n0.500011 0.750017 0.500009 Mn\n0.999989 0.999978 0.999987 Mn\n0.500010 0.250023 0.500012 Mn\n0.673067 0.392363 0.461822 O\n0.173067 0.642365 0.961782 O\n0.673071 0.892365 0.461822 O\n0.173067 0.142364 0.961785 O\n0.094018 0.508855 0.228923 O\n0.594014 0.758809 0.728917 O\n0.094018 0.008854 0.228927 O\n0.594018 0.258809 0.728917 O\n0.232843 0.345358 0.555762 O\n0.732878 0.595376 0.055826 O\n0.232845 0.845362 0.555761 O\n0.732874 0.095373 0.055824 O\n0.326937 0.607634 0.538215 O\n0.826931 0.857637 0.038178 O\n0.326932 0.107636 0.538218 O\n0.826928 0.357635 0.038177 O\n0.767123 0.654624 0.444174 O\n0.267158 0.904643 0.944237 O\n0.767125 0.154627 0.444174 O\n0.267157 0.404638 0.944238 O\n0.905988 0.491190 0.771084 O\n0.405983 0.741145 0.271077 O\n0.905982 0.991190 0.771083 O\n0.405980 0.241146 0.271074 O\n",
"nsites": 40,
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"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.758966470789129,
"density_atomic": 0.0739752065294219,
"volume": 540.7217076722989,
"volume_molar": 8.140755588975388,
"formula_full": "Ca4 La8 Mn4 O24",
"formula_reduced": "CaLa2MnO6",
"formula_anonymous": "ABC2D6",
"energy": -330.58931614000005,
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"band_gap": 2.347200000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.715000Z",
"spacegroup": 148
},
{
"id": "mp-697664",
"created_at": "2022-09-04T14:39:48.285465Z",
"structure_string": "Li2 Cr8 P6 O24\n1.0\n6.297442 6.282297 0.000000\n-6.297442 6.282297 0.000000\n0.000000 3.812385 6.289538\nLi Cr P O\n2 8 6 24\ndirect\n0.993768 0.006232 0.250000 Li\n0.006232 0.993768 0.750000 Li\n0.386071 0.060913 0.848999 Cr\n0.266852 0.733148 0.750000 Cr\n0.060913 0.386071 0.348999 Cr\n0.506930 0.493070 0.750000 Cr\n0.493070 0.506930 0.250000 Cr\n0.613929 0.939087 0.151001 Cr\n0.733148 0.266852 0.250000 Cr\n0.939087 0.613929 0.651001 Cr\n0.116300 0.336743 0.890638 P\n0.336743 0.116300 0.390638 P\n0.278014 0.721986 0.250000 P\n0.883700 0.663257 0.109362 P\n0.721986 0.278014 0.750000 P\n0.663257 0.883700 0.609362 P\n0.405039 0.048356 0.218584 O\n0.832915 0.254180 0.551807 O\n0.740383 0.526788 0.158270 O\n0.473212 0.259617 0.341730 O\n0.732940 0.459300 0.741642 O\n0.700209 0.014751 0.381642 O\n0.014751 0.700209 0.881642 O\n0.985249 0.299791 0.118358 O\n0.459300 0.732940 0.241642 O\n0.267060 0.540700 0.258358 O\n0.526788 0.740383 0.658270 O\n0.822968 0.828362 0.096327 O\n0.177032 0.171638 0.903673 O\n0.048356 0.405039 0.718584 O\n0.951644 0.594961 0.281416 O\n0.828362 0.822968 0.596327 O\n0.299791 0.985249 0.618358 O\n0.167085 0.745820 0.448193 O\n0.540700 0.267060 0.758358 O\n0.171638 0.177032 0.403673 O\n0.745820 0.167085 0.948193 O\n0.254180 0.832915 0.051807 O\n0.259617 0.473212 0.841730 O\n0.594961 0.951644 0.781416 O\n",
"nsites": 40,
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"elements": [
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"Cr",
"P",
"O"
],
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"density": 3.3356330859486816,
"density_atomic": 0.08037641097541463,
"volume": 497.65844872365744,
"volume_molar": 7.492423071542769,
"formula_full": "Li2 Cr8 P6 O24",
"formula_reduced": "LiCr4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -330.59510799000003,
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"updated_at": "2021-11-28T01:34:29.158000Z",
"spacegroup": 15
},
{
"id": "mp-1200300",
"created_at": "2022-09-04T14:43:18.479544Z",
"structure_string": "K4 Sr2 V2 B10 O24\n1.0\n8.574503 0.000000 0.000000\n0.000000 6.723993 0.000000\n0.000000 1.720271 9.949143\nK Sr V B O\n4 2 2 10 24\ndirect\n0.656938 0.601236 0.596505 K\n0.156938 0.398764 0.403495 K\n0.571597 0.332879 0.258969 K\n0.071597 0.667121 0.741031 K\n0.189648 0.928140 0.028110 Sr\n0.689648 0.071860 0.971890 Sr\n0.400711 0.840883 0.307574 V\n0.900711 0.159117 0.692426 V\n0.434136 0.840085 0.800557 B\n0.934136 0.159915 0.199443 B\n0.641528 0.621782 0.929764 B\n0.141528 0.378218 0.070236 B\n0.378468 0.480294 0.906044 B\n0.878468 0.519706 0.093956 B\n0.882962 0.780393 0.256251 B\n0.382962 0.219607 0.743749 B\n0.396415 0.023076 0.563922 B\n0.896415 0.976924 0.436078 B\n0.482950 0.955692 0.157086 O\n0.982950 0.044308 0.842914 O\n0.401361 0.044556 0.837619 O\n0.901361 0.955444 0.162381 O\n0.876565 0.791596 0.393458 O\n0.376565 0.208404 0.606542 O\n0.397977 0.028199 0.427488 O\n0.897977 0.971801 0.572512 O\n0.217234 0.769853 0.269841 O\n0.717234 0.230147 0.730159 O\n0.410071 0.847873 0.654484 O\n0.910071 0.152127 0.345516 O\n0.332936 0.694818 0.883131 O\n0.832936 0.305182 0.116869 O\n0.497368 0.630469 0.375737 O\n0.997368 0.369531 0.624263 O\n0.599819 0.790312 0.836055 O\n0.099819 0.209688 0.163945 O\n0.545084 0.456043 0.957187 O\n0.045084 0.543957 0.042813 O\n0.866163 0.595039 0.222638 O\n0.366163 0.404961 0.777362 O\n0.781490 0.640936 0.990679 O\n0.281490 0.359064 0.009321 O\n",
"nsites": 42,
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"elements": [
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"V",
"B",
"O"
],
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"density": 2.679514414155833,
"density_atomic": 0.07321960945128553,
"volume": 573.616826349551,
"volume_molar": 8.224764929955889,
"formula_full": "K4 Sr2 V2 B10 O24",
"formula_reduced": "K2SrVB5O12",
"formula_anonymous": "ABC2D5E12",
"energy": -330.60041747,
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"updated_at": "2021-11-28T01:36:16.184000Z",
"spacegroup": 4
},
{
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