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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=123",
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"results": [
{
"id": "mp-773015",
"created_at": "2022-09-04T14:39:11.695515Z",
"structure_string": "K8 Li12 Mn4 O16\n1.0\n8.971812 0.000000 0.000000\n0.000000 5.547914 0.000000\n0.000000 3.418643 10.439584\nK Li Mn O\n8 12 4 16\ndirect\n0.226992 0.714584 0.892227 K\n0.490259 0.708031 0.637845 K\n0.273008 0.714584 0.392227 K\n0.990259 0.291969 0.862155 K\n0.009741 0.708031 0.137845 K\n0.726992 0.285416 0.607773 K\n0.509741 0.291969 0.362155 K\n0.773008 0.285416 0.107773 K\n0.964115 0.905148 0.705438 Li\n0.734886 0.621354 0.800272 Li\n0.535885 0.905148 0.205438 Li\n0.505386 0.379348 0.926791 Li\n0.005386 0.620652 0.573209 Li\n0.234886 0.378646 0.699728 Li\n0.765114 0.621354 0.300272 Li\n0.994614 0.379348 0.426791 Li\n0.494614 0.620652 0.073209 Li\n0.464115 0.094852 0.794562 Li\n0.265114 0.378646 0.199728 Li\n0.035885 0.094852 0.294562 Li\n0.706466 0.910167 0.942267 Mn\n0.793534 0.910167 0.442267 Mn\n0.206466 0.089833 0.557733 Mn\n0.293534 0.089833 0.057733 Mn\n0.891891 0.798098 0.887942 O\n0.537962 0.747421 0.882208 O\n0.807377 0.746653 0.622661 O\n0.171411 0.742659 0.654095 O\n0.608109 0.798098 0.387942 O\n0.962038 0.747421 0.382208 O\n0.671411 0.257341 0.845905 O\n0.307377 0.253347 0.877339 O\n0.692623 0.746653 0.122661 O\n0.328589 0.742659 0.154095 O\n0.037962 0.252579 0.617792 O\n0.391891 0.201902 0.612058 O\n0.828589 0.257341 0.345905 O\n0.192623 0.253347 0.377339 O\n0.462038 0.252579 0.117792 O\n0.108109 0.201902 0.112058 O\n",
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"formula_full": "K8 Li12 Mn4 O16",
"formula_reduced": "K2Li3MnO4",
"formula_anonymous": "AB2C3D4",
"energy": -223.04370921,
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"band_gap": 0.4625999999999999,
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"updated_at": "2021-11-28T01:34:43.130000Z",
"spacegroup": 14
},
{
"id": "mp-1223341",
"created_at": "2022-09-04T14:39:11.706299Z",
"structure_string": "K1 Sn2 F5\n1.0\n-2.677146 -4.636596 0.000190\n-1.670047 4.055222 -0.076687\n-0.165144 0.095564 -8.813299\nK Sn F\n1 2 5\ndirect\n0.989914 0.979729 0.993342 K\n0.343604 0.687203 0.311011 Sn\n0.703022 0.406475 0.606211 Sn\n0.648282 0.296594 0.834057 F\n0.351907 0.703657 0.077460 F\n0.340403 0.184958 0.262992 F\n0.844654 0.185117 0.263000 F\n0.996214 0.992267 0.658327 F\n",
"nsites": 8,
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"Sn",
"F"
],
"chemical_system": "F-K-Sn",
"density": 3.7651440545484323,
"density_atomic": 0.048826051949531345,
"volume": 163.84695629843543,
"volume_molar": 12.333867924084336,
"formula_full": "K1 Sn2 F5",
"formula_reduced": "KSn2F5",
"formula_anonymous": "AB2C5",
"energy": -39.43233093,
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"updated_at": "2021-11-28T01:34:24.904000Z",
"spacegroup": 8
},
{
"id": "mp-760327",
"created_at": "2022-09-04T14:39:11.711572Z",
"structure_string": "Na24 Ni4 O16\n1.0\n0.000349 -0.001417 5.462433\n7.484940 7.494054 -0.002844\n-7.493755 7.503590 -0.000756\nNa Ni O\n24 4 16\ndirect\n0.655731 0.248423 0.000055 Na\n0.656571 0.752025 0.500273 Na\n0.844682 0.748131 0.000162 Na\n0.843483 0.251581 0.499415 Na\n0.155757 0.248650 0.001571 Na\n0.156487 0.751811 0.498762 Na\n0.344512 0.748496 0.998619 Na\n0.343607 0.251493 0.501172 Na\n0.750034 0.287011 0.249602 Na\n0.749201 0.787194 0.750538 Na\n0.749391 0.501363 0.462653 Na\n0.750465 0.998668 0.962965 Na\n0.749460 0.498764 0.037313 Na\n0.750486 0.001599 0.537177 Na\n0.751163 0.712852 0.250142 Na\n0.749139 0.212861 0.749778 Na\n0.251074 0.287206 0.751404 Na\n0.249050 0.786921 0.248466 Na\n0.250254 0.498565 0.963216 Na\n0.250165 0.001488 0.462670 Na\n0.249800 0.501339 0.537199 Na\n0.249966 0.998500 0.037320 Na\n0.251226 0.713002 0.748843 Na\n0.248844 0.212534 0.251028 Na\n0.247597 0.000278 0.750119 Ni\n0.251584 0.499709 0.250539 Ni\n0.754073 0.499927 0.749761 Ni\n0.745907 0.999905 0.249687 Ni\n0.926880 0.624549 0.625581 O\n0.928477 0.120245 0.128992 O\n0.926083 0.375218 0.874177 O\n0.929049 0.879620 0.370802 O\n0.570893 0.379594 0.628894 O\n0.573791 0.875182 0.125678 O\n0.571674 0.620419 0.870736 O\n0.573363 0.124495 0.374244 O\n0.425408 0.625245 0.374167 O\n0.429599 0.120300 0.871730 O\n0.425557 0.375239 0.126659 O\n0.430080 0.880015 0.629071 O\n0.070917 0.620145 0.128276 O\n0.075058 0.125290 0.626164 O\n0.068850 0.379190 0.370550 O\n0.074614 0.875311 0.873827 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.8214989466880764,
"density_atomic": 0.07171330146022009,
"volume": 613.5542375553179,
"volume_molar": 8.397522687392279,
"formula_full": "Na24 Ni4 O16",
"formula_reduced": "Na6NiO4",
"formula_anonymous": "AB4C6",
"energy": -194.27372659,
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"updated_at": "2021-11-28T01:34:25.174000Z",
"spacegroup": 137
},
{
"id": "mp-1224810",
"created_at": "2022-09-04T14:39:11.714194Z",
"structure_string": "Fe1 Ni1 Sb4\n1.0\n3.419381 0.000000 0.000000\n0.000000 5.662965 0.000000\n0.000000 0.033647 6.459122\nFe Ni Sb\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ni\n0.500000 0.303639 0.854756 Sb\n0.500000 0.696361 0.145244 Sb\n0.000000 0.799197 0.639538 Sb\n0.000000 0.200803 0.360462 Sb\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.986867368497338,
"density_atomic": 0.047971841616484316,
"volume": 125.07337216627204,
"volume_molar": 12.553490875219273,
"formula_full": "Fe1 Ni1 Sb4",
"formula_reduced": "FeNiSb4",
"formula_anonymous": "ABC4",
"energy": -32.27876577,
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"updated_at": "2021-11-28T01:34:28.750000Z",
"spacegroup": 10
},
{
"id": "mp-1192203",
"created_at": "2022-09-04T14:39:11.865165Z",
"structure_string": "Na4 Cd4 As4 S12\n1.0\n16.733991 0.000000 0.000000\n0.000000 5.767011 0.000000\n0.000000 5.642970 5.825887\nNa Cd As S\n4 4 4 12\ndirect\n0.925816 0.798938 0.734163 Na\n0.574184 0.798938 0.234163 Na\n0.074184 0.201062 0.265837 Na\n0.425816 0.201062 0.765837 Na\n0.749292 0.244191 0.754478 Cd\n0.750708 0.244191 0.254478 Cd\n0.250708 0.755809 0.245522 Cd\n0.249292 0.755809 0.745522 Cd\n0.600645 0.717972 0.770309 As\n0.899355 0.717972 0.270309 As\n0.399355 0.282028 0.229691 As\n0.100645 0.282028 0.729691 As\n0.899560 0.372444 0.659725 S\n0.600440 0.372444 0.159725 S\n0.100440 0.627556 0.340275 S\n0.399560 0.627556 0.840275 S\n0.597612 0.364194 0.727908 S\n0.902388 0.364194 0.227908 S\n0.402388 0.635806 0.272092 S\n0.097612 0.635806 0.772092 S\n0.763823 0.820858 0.213888 S\n0.736177 0.820858 0.713888 S\n0.236177 0.179142 0.786112 S\n0.263823 0.179142 0.286112 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.621194155299142,
"density_atomic": 0.04268731846667287,
"volume": 562.2278667782199,
"volume_molar": 14.107563970554033,
"formula_full": "Na4 Cd4 As4 S12",
"formula_reduced": "NaCdAsS3",
"formula_anonymous": "ABCD3",
"energy": -97.58486625,
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"updated_at": "2021-11-28T01:34:37.906000Z",
"spacegroup": 14
},
{
"id": "mp-1227750",
"created_at": "2022-09-04T14:39:11.717329Z",
"structure_string": "Ca24 Mn4 Al44\n1.0\n2.855191 -4.945335 0.000000\n2.855191 4.945335 0.000000\n0.000000 0.000000 54.154965\nCa Mn Al\n24 4 44\ndirect\n0.000000 0.000000 0.135358 Ca\n0.000000 0.000000 0.468797 Ca\n0.000000 0.000000 0.802131 Ca\n0.000000 0.000000 0.198001 Ca\n0.000000 0.000000 0.530796 Ca\n0.000000 0.000000 0.864121 Ca\n0.000000 0.000000 0.302127 Ca\n0.000000 0.000000 0.636402 Ca\n0.000000 0.000000 0.969729 Ca\n0.000000 0.000000 0.031289 Ca\n0.000000 0.000000 0.364619 Ca\n0.000000 0.000000 0.698014 Ca\n0.666667 0.333333 0.281284 Ca\n0.666667 0.333333 0.614589 Ca\n0.666667 0.333333 0.947895 Ca\n0.333333 0.666667 0.051889 Ca\n0.333333 0.666667 0.385406 Ca\n0.333333 0.666667 0.718569 Ca\n0.333333 0.666667 0.114808 Ca\n0.333333 0.666667 0.448112 Ca\n0.333333 0.666667 0.781411 Ca\n0.666667 0.333333 0.218493 Ca\n0.666667 0.333333 0.552299 Ca\n0.666667 0.333333 0.885612 Ca\n0.666667 0.333333 0.125285 Mn\n0.666667 0.333333 0.457891 Mn\n0.666667 0.333333 0.791236 Mn\n0.333333 0.666667 0.208012 Mn\n0.832800 0.665599 0.084502 Al\n0.832771 0.665543 0.417856 Al\n0.832748 0.665497 0.751176 Al\n0.832800 0.167200 0.084502 Al\n0.832771 0.167229 0.417856 Al\n0.832748 0.167252 0.751176 Al\n0.334401 0.167200 0.084502 Al\n0.334457 0.167229 0.417856 Al\n0.334503 0.167252 0.751176 Al\n0.167386 0.334771 0.248763 Al\n0.162469 0.324939 0.583336 Al\n0.162435 0.324871 0.916674 Al\n0.167386 0.832614 0.248763 Al\n0.162469 0.837531 0.583336 Al\n0.162435 0.837565 0.916674 Al\n0.665229 0.832614 0.248763 Al\n0.675061 0.837531 0.583336 Al\n0.675129 0.837565 0.916674 Al\n0.499903 0.999806 0.166727 Al\n0.502893 0.005786 0.498839 Al\n0.503054 0.006109 0.832195 Al\n0.499903 0.500097 0.166727 Al\n0.502893 0.497107 0.498839 Al\n0.503054 0.496946 0.832195 Al\n0.000194 0.500097 0.166727 Al\n0.994214 0.497107 0.498839 Al\n0.993891 0.496946 0.832195 Al\n0.500594 0.001188 0.999893 Al\n0.499934 0.999868 0.333343 Al\n0.500565 0.001129 0.666565 Al\n0.499934 0.500066 0.333343 Al\n0.500565 0.499435 0.666565 Al\n0.500594 0.499406 0.999893 Al\n0.998812 0.499406 0.999893 Al\n0.000132 0.500066 0.333343 Al\n0.998871 0.499435 0.666565 Al\n0.333333 0.666667 0.541445 Al\n0.333333 0.666667 0.874754 Al\n0.333333 0.666667 0.290335 Al\n0.333333 0.666667 0.623779 Al\n0.333333 0.666667 0.957100 Al\n0.666667 0.333333 0.042937 Al\n0.666667 0.333333 0.376295 Al\n0.666667 0.333333 0.709568 Al\n",
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"volume": 1529.3227794340964,
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"formula_full": "Ca24 Mn4 Al44",
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"energy": -270.70466322,
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"updated_at": "2021-11-28T01:34:43.446000Z",
"spacegroup": 156
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{
"id": "mp-1046957",
"created_at": "2022-09-04T14:39:11.720066Z",
"structure_string": "Ba1 Mg1 Sn4 O8\n1.0\n2.994176 -5.186065 0.000000\n2.994176 5.186065 0.000000\n0.000000 0.000000 6.935783\nBa Mg Sn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.708371 Sn\n0.666667 0.333333 0.708371 Sn\n0.333333 0.666667 0.291629 Sn\n0.666667 0.333333 0.291629 Sn\n0.290153 0.290153 0.695127 O\n0.709847 0.000000 0.695127 O\n0.000000 0.709847 0.695127 O\n0.709847 0.709847 0.304873 O\n0.000000 0.290153 0.304873 O\n0.290153 0.000000 0.304873 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"volume": 215.39755696215855,
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"formula_full": "Ba1 Mg1 Sn4 O8",
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{
"id": "mp-1226812",
"created_at": "2022-09-04T14:39:11.719958Z",
"structure_string": "Ce2 Th1 S3\n1.0\n2.016014 -3.491839 0.000000\n2.016014 3.491839 0.000000\n0.000000 0.000000 9.846080\nCe Th S\n2 1 3\ndirect\n0.333333 0.666667 0.666470 Ce\n0.666667 0.333333 0.333530 Ce\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.168260 S\n0.666667 0.333333 0.831740 S\n0.000000 0.000000 0.500000 S\n",
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{
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"structure_string": "V3 Fe1 S6\n1.0\n-2.797295 -4.845059 0.000000\n5.594591 0.000000 0.000000\n0.000000 -3.230038 5.562567\nV Fe S\n3 1 6\ndirect\n0.662241 0.331121 0.006638 V\n0.337759 0.668879 0.993362 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Fe\n0.157231 0.247226 0.261448 S\n0.828547 0.581321 0.261448 S\n0.491326 0.910005 0.261448 S\n0.842769 0.752774 0.738552 S\n0.171453 0.418679 0.738552 S\n0.508674 0.089995 0.738552 S\n",
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{
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