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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=57",
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"results": [
{
"id": "mp-25219",
"created_at": "2022-09-04T14:39:10.409668Z",
"structure_string": "K8 Li8 Fe4 O16\n1.0\n9.103772 0.000000 0.000000\n0.000000 5.542339 0.000000\n0.000000 3.971809 10.492408\nK Li Fe O\n8 8 4 16\ndirect\n0.748470 0.233201 0.132740 K\n0.500613 0.290976 0.357468 K\n0.751530 0.233201 0.632740 K\n0.000613 0.709024 0.142532 K\n0.999387 0.290976 0.857468 K\n0.248470 0.766799 0.367260 K\n0.499387 0.709024 0.642532 K\n0.251530 0.766799 0.867260 K\n0.486690 0.640204 0.073754 Li\n0.246605 0.379887 0.195688 Li\n0.986690 0.359796 0.426246 Li\n0.746605 0.620113 0.304312 Li\n0.253395 0.379887 0.695688 Li\n0.013310 0.640204 0.573754 Li\n0.513310 0.359796 0.926246 Li\n0.753395 0.620113 0.804312 Li\n0.292520 0.109434 0.053726 Fe\n0.207480 0.109434 0.553726 Fe\n0.792520 0.890566 0.446274 Fe\n0.707480 0.890566 0.946274 Fe\n0.309211 0.262652 0.876907 O\n0.704947 0.245486 0.878874 O\n0.932451 0.719864 0.382918 O\n0.621192 0.790074 0.402114 O\n0.690789 0.737348 0.123093 O\n0.295053 0.754514 0.121126 O\n0.067549 0.280136 0.617082 O\n0.378808 0.209926 0.597886 O\n0.795053 0.245486 0.378874 O\n0.190789 0.262652 0.376907 O\n0.121192 0.209926 0.097886 O\n0.432451 0.280136 0.117082 O\n0.878808 0.790074 0.902114 O\n0.567549 0.719864 0.882918 O\n0.809211 0.737348 0.623093 O\n0.204947 0.754514 0.621126 O\n",
"nsites": 36,
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"elements": [
"K",
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-K-Li-O",
"density": 2.6588501693394515,
"density_atomic": 0.06800061997827903,
"volume": 529.4069379293782,
"volume_molar": 8.856008609809162,
"formula_full": "K8 Li8 Fe4 O16",
"formula_reduced": "K2Li2FeO4",
"formula_anonymous": "AB2C2D4",
"energy": -199.32879565,
"energy_per_atom": -5.536910990277778,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:27.664000Z",
"spacegroup": 14
},
{
"id": "mp-760044",
"created_at": "2022-09-04T14:39:10.410863Z",
"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.173352 0.000168 5.305916\n-0.000131 6.374331 0.000209\n-8.900867 0.000184 0.072461\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.226892 0.470464 0.761387 Na\n0.773139 0.970453 0.238592 Na\n0.232133 0.940648 0.813367 Li\n0.767844 0.440632 0.186607 Li\n0.774193 0.768682 0.644707 Mn\n0.225661 0.268806 0.355298 Mn\n0.703801 0.266831 0.564107 P\n0.296175 0.766866 0.435858 P\n0.721172 0.734587 0.931218 C\n0.278835 0.234579 0.068851 C\n0.263986 0.200466 0.929248 O\n0.929885 0.758249 0.852002 O\n0.514869 0.746660 0.851141 O\n0.785562 0.074277 0.659551 O\n0.788385 0.459134 0.659346 O\n0.180104 0.768892 0.592767 O\n0.407279 0.270898 0.547003 O\n0.592684 0.770925 0.452950 O\n0.819885 0.268904 0.407243 O\n0.211630 0.959211 0.340648 O\n0.214418 0.574349 0.340423 O\n0.485197 0.246637 0.148937 O\n0.070158 0.258280 0.147976 O\n0.736102 0.700554 0.070770 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.6452964841312254,
"density_atomic": 0.07970185934564668,
"volume": 301.1222096578464,
"volume_molar": 7.55583471884076,
"formula_full": "Na2 Li2 Mn2 P2 C2 O14",
"formula_reduced": "NaLiMnPCO7",
"formula_anonymous": "ABCDEF7",
"energy": -179.42216124,
"energy_per_atom": -7.475923385000001,
"energy_above_hull": null,
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"energy_uncorrected": -166.46816124,
"band_gap": 0.7532,
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"updated_at": "2021-11-28T01:34:36.234000Z",
"spacegroup": 4
},
{
"id": "mp-1223184",
"created_at": "2022-09-04T14:39:10.418699Z",
"structure_string": "La12 Se16 Cl4\n1.0\n8.008470 0.000000 0.000000\n0.000000 8.600451 0.000000\n0.000000 0.000000 12.829345\nLa Se Cl\n12 16 4\ndirect\n0.420037 0.251553 0.510014 La\n0.079963 0.251553 0.010014 La\n0.579963 0.751553 0.489986 La\n0.920037 0.751553 0.989986 La\n0.473184 0.999155 0.818720 La\n0.014970 0.498491 0.324974 La\n0.526816 0.499155 0.181280 La\n0.985030 0.998491 0.675026 La\n0.514970 0.998491 0.175026 La\n0.973184 0.499155 0.681280 La\n0.485030 0.498491 0.824974 La\n0.026816 0.999155 0.318720 La\n0.199692 0.252172 0.781112 Se\n0.300308 0.252172 0.281112 Se\n0.800308 0.752172 0.218888 Se\n0.699692 0.752172 0.718888 Se\n0.035398 0.253288 0.500823 Se\n0.464602 0.253288 0.000823 Se\n0.964602 0.753288 0.499177 Se\n0.535398 0.753288 0.999177 Se\n0.673526 0.249463 0.688365 Se\n0.826474 0.249463 0.188365 Se\n0.326474 0.749463 0.311635 Se\n0.173526 0.749463 0.811635 Se\n0.837295 0.453992 0.900431 Se\n0.162705 0.953992 0.099569 Se\n0.337295 0.953992 0.599569 Se\n0.662705 0.453992 0.400431 Se\n0.660553 0.041886 0.397750 Cl\n0.339447 0.541886 0.602250 Cl\n0.160553 0.541886 0.102250 Cl\n0.839447 0.041886 0.897750 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"Se",
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],
"chemical_system": "Cl-La-Se",
"density": 5.772984175296298,
"density_atomic": 0.036213851411951964,
"volume": 883.6397884329632,
"volume_molar": 16.629384959624765,
"formula_full": "La12 Se16 Cl4",
"formula_reduced": "La3Se4Cl",
"formula_anonymous": "AB3C4",
"energy": -199.32080257,
"energy_per_atom": -6.2287750803125,
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"energy_uncorrected": -189.31280257,
"band_gap": 1.2077999999999998,
"is_gap_direct": true,
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"total_magnetization": 0.0027231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.172000Z",
"spacegroup": 33
},
{
"id": "mp-1221871",
"created_at": "2022-09-04T14:39:10.423035Z",
"structure_string": "Mn5 B1 Pd15\n1.0\n4.044746 0.000000 0.000000\n0.000000 4.044746 0.000000\n0.000000 0.000000 19.321444\nMn B Pd\n5 1 15\ndirect\n0.000000 0.000000 0.990307 Mn\n0.000000 0.000000 0.209693 Mn\n0.000000 0.000000 0.404495 Mn\n0.000000 0.000000 0.600000 Mn\n0.000000 0.000000 0.795505 Mn\n0.500000 0.500000 0.100000 B\n0.000000 0.500000 0.100000 Pd\n0.000000 0.500000 0.306060 Pd\n0.000000 0.500000 0.502375 Pd\n0.000000 0.500000 0.697625 Pd\n0.000000 0.500000 0.893940 Pd\n0.500000 0.500000 0.992800 Pd\n0.500000 0.500000 0.207200 Pd\n0.500000 0.500000 0.404649 Pd\n0.500000 0.500000 0.600000 Pd\n0.500000 0.500000 0.795351 Pd\n0.500000 0.000000 0.100000 Pd\n0.500000 0.000000 0.306060 Pd\n0.500000 0.000000 0.502375 Pd\n0.500000 0.000000 0.697625 Pd\n0.500000 0.000000 0.893940 Pd\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Mn",
"B",
"Pd"
],
"chemical_system": "B-Mn-Pd",
"density": 9.885548142054102,
"density_atomic": 0.06643504076034204,
"volume": 316.0982481482244,
"volume_molar": 9.064705449228653,
"formula_full": "Mn5 B1 Pd15",
"formula_reduced": "Mn5BPd15",
"formula_anonymous": "AB5C15",
"energy": -135.11719197,
"energy_per_atom": -6.434151998571428,
"energy_above_hull": null,
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"energy_uncorrected": -135.11719197,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.826000Z",
"spacegroup": 123
},
{
"id": "mp-753667",
"created_at": "2022-09-04T14:39:10.425578Z",
"structure_string": "Li2 V1 F6\n1.0\n2.473430 -4.284106 0.000000\n2.473430 4.284106 0.000000\n0.000000 0.000000 4.504722\nLi V F\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.686878 0.247358 F\n0.313122 0.000000 0.752642 F\n0.686878 0.686878 0.752642 F\n0.313122 0.313122 0.247358 F\n0.686878 0.000000 0.247358 F\n0.000000 0.313122 0.752642 F\n",
"nsites": 9,
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"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.1102306543672182,
"density_atomic": 0.09427242687953548,
"volume": 95.46799947667103,
"volume_molar": 6.388019232490214,
"formula_full": "Li2 V1 F6",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -52.54218744,
"energy_per_atom": -5.838020826666667,
"energy_above_hull": null,
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"energy_uncorrected": -48.07018744,
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"updated_at": "2021-11-28T01:34:39.873000Z",
"spacegroup": 162
},
{
"id": "mp-651087",
"created_at": "2022-09-04T14:39:10.455033Z",
"structure_string": "Gd13 Ge6 O31 F1\n1.0\n5.653660 -8.045827 0.000000\n5.653660 8.045827 0.000000\n-5.796505 0.000000 7.943534\nGd Ge O F\n13 6 31 1\ndirect\n0.057563 0.724660 0.148383 Gd\n0.724660 0.148383 0.057563 Gd\n0.530885 0.670592 0.814779 Gd\n0.994945 0.994945 0.994945 Gd\n0.939348 0.274374 0.845318 Gd\n0.845318 0.939348 0.274374 Gd\n0.475296 0.323526 0.171813 Gd\n0.274374 0.845318 0.939348 Gd\n0.323526 0.171813 0.475296 Gd\n0.148383 0.057563 0.724660 Gd\n0.670592 0.814779 0.530885 Gd\n0.171813 0.475296 0.323526 Gd\n0.814779 0.530885 0.670592 Gd\n0.657897 0.443181 0.930708 Ge\n0.066138 0.339808 0.553214 Ge\n0.553214 0.066138 0.339808 Ge\n0.339808 0.553214 0.066138 Ge\n0.930708 0.657897 0.443181 Ge\n0.443181 0.930708 0.657897 Ge\n0.823246 0.444035 0.893361 O\n0.749740 0.661065 0.068777 O\n0.333689 0.927892 0.247833 O\n0.490830 0.402291 0.748274 O\n0.251505 0.496817 0.584586 O\n0.402291 0.748274 0.490830 O\n0.444035 0.893361 0.823246 O\n0.591983 0.307729 0.005737 O\n0.990737 0.405951 0.686031 O\n0.247833 0.333689 0.927892 O\n0.686031 0.990737 0.405951 O\n0.893361 0.823246 0.444035 O\n0.405951 0.686031 0.990737 O\n0.927892 0.247833 0.333689 O\n0.307729 0.005737 0.591983 O\n0.584586 0.251505 0.496817 O\n0.069088 0.977021 0.244724 O\n0.098974 0.169859 0.549611 O\n0.496817 0.584586 0.251505 O\n0.549611 0.098974 0.169859 O\n0.022369 0.757129 0.928830 O\n0.928830 0.022369 0.757129 O\n0.684607 0.684607 0.684607 O\n0.977021 0.244723 0.069088 O\n0.005737 0.591983 0.307729 O\n0.169859 0.549611 0.098974 O\n0.068777 0.749740 0.661065 O\n0.748274 0.490830 0.402291 O\n0.244723 0.069088 0.977021 O\n0.757129 0.928830 0.022369 O\n0.661065 0.068777 0.749740 O\n0.297354 0.297354 0.297354 F\n",
"nsites": 51,
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"F"
],
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"density": 6.881956355291719,
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"volume": 722.6768317970182,
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"formula_full": "Gd13 Ge6 O31 F1",
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"energy": -535.67438964,
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"spacegroup": 146
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{
"id": "mp-1217775",
"created_at": "2022-09-04T14:39:10.459479Z",
"structure_string": "Ta4 Co6 Si2\n1.0\n2.427321 -4.204243 0.000000\n2.427321 4.204243 0.000000\n0.000000 0.000000 7.564317\nTa Co Si\n4 6 2\ndirect\n0.333333 0.666667 0.440470 Ta\n0.666667 0.333333 0.559530 Ta\n0.666667 0.333333 0.940470 Ta\n0.333333 0.666667 0.059530 Ta\n0.830464 0.169536 0.250000 Co\n0.830464 0.660929 0.250000 Co\n0.339071 0.169536 0.250000 Co\n0.169536 0.830464 0.750000 Co\n0.169536 0.339071 0.750000 Co\n0.660929 0.830464 0.750000 Co\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 12,
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"elements": [
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"Co",
"Si"
],
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"density": 12.192128131652597,
"density_atomic": 0.07772603373511087,
"volume": 154.38842590239219,
"volume_molar": 7.7479069374919645,
"formula_full": "Ta4 Co6 Si2",
"formula_reduced": "Ta2Co3Si",
"formula_anonymous": "AB2C3",
"energy": -106.75972078,
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"updated_at": "2021-11-28T01:34:26.846000Z",
"spacegroup": 194
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{
"id": "mp-1183511",
"created_at": "2022-09-04T14:39:10.464750Z",
"structure_string": "Ca1 Ag3\n1.0\n-2.189331 2.189331 4.410358\n2.189331 -2.189331 4.410358\n2.189331 2.189331 -4.410358\nCa Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ca1 Ag3",
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{
"id": "mp-1217236",
"created_at": "2022-09-04T14:39:10.474609Z",
"structure_string": "Ti6 Cr6 Si10\n1.0\n0.000000 0.000000 -4.834582\n-0.029522 -7.553879 0.000000\n-7.969108 -3.807977 -2.417291\nTi Cr Si\n6 6 10\ndirect\n0.357394 0.740706 0.285211 Ti\n0.642606 0.259294 0.714789 Ti\n0.141019 0.036039 0.717962 Ti\n0.858981 0.963961 0.282038 Ti\n0.065523 0.321716 0.868953 Ti\n0.934477 0.678284 0.131047 Ti\n0.944682 0.691476 0.617129 Cr\n0.561811 0.308524 0.382871 Cr\n0.055318 0.308524 0.382871 Cr\n0.438189 0.691476 0.617129 Cr\n0.439036 0.192126 0.121928 Cr\n0.560964 0.807874 0.878072 Cr\n0.256323 0.000000 0.000000 Si\n0.743677 0.000000 0.000000 Si\n0.217093 0.422049 0.565814 Si\n0.782907 0.577951 0.434186 Si\n0.288843 0.994962 0.422313 Si\n0.711157 0.005038 0.577687 Si\n0.434739 0.511691 0.130523 Si\n0.565261 0.488309 0.869477 Si\n0.068280 0.659900 0.863440 Si\n0.931720 0.340100 0.136560 Si\n",
"nsites": 22,
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"elements": [
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"formula_full": "Ti6 Cr6 Si10",
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"energy": -172.16601297,
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{
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{
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