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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10150",
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"results": [
{
"id": "mp-753639",
"created_at": "2022-09-04T14:46:26.131465Z",
"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.447695 0.000000 0.000000\n0.000000 5.243688 0.000000\n0.000000 1.129391 8.165135\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.250000 0.754670 0.099213 Li\n0.750000 0.245330 0.900787 Li\n0.750000 0.795985 0.315701 Ti\n0.250000 0.204015 0.684299 Ti\n0.250000 0.750644 0.424019 P\n0.750000 0.249356 0.575981 P\n0.750000 0.686305 0.034654 C\n0.250000 0.313695 0.965346 C\n0.750000 0.929838 0.070720 O\n0.250000 0.375428 0.104957 O\n0.750000 0.520129 0.170191 O\n0.060976 0.800843 0.308431 O\n0.439024 0.800843 0.308431 O\n0.750000 0.080761 0.437765 O\n0.250000 0.464991 0.503648 O\n0.750000 0.535009 0.496352 O\n0.250000 0.919239 0.562235 O\n0.939024 0.199157 0.691569 O\n0.560976 0.199157 0.691569 O\n0.250000 0.479871 0.829809 O\n0.750000 0.624572 0.895043 O\n0.250000 0.070162 0.929280 O\n",
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"formula_full": "Li2 Ti2 P2 C2 O14",
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"spacegroup": 11
},
{
"id": "mp-1111373",
"created_at": "2022-09-04T14:46:01.107634Z",
"structure_string": "K2 Tl1 Fe1 F6\n1.0\n6.483089 0.000000 0.000000\n3.241545 5.614520 0.000000\n3.241545 1.871507 5.293420\nK Tl Fe F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.214497 0.785503 0.214497 F\n0.785503 0.785503 0.214497 F\n0.785503 0.214497 0.785503 F\n0.785503 0.214497 0.214497 F\n0.214497 0.785503 0.785503 F\n0.214497 0.214497 0.785503 F\n",
"nsites": 10,
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"F"
],
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"density_atomic": 0.05190019973501881,
"volume": 192.67748584891598,
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"formula_full": "K2 Tl1 Fe1 F6",
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"updated_at": "2021-11-28T01:37:19.448000Z",
"spacegroup": 225
},
{
"id": "mp-24516",
"created_at": "2022-09-04T14:45:54.103318Z",
"structure_string": "Co7 P6 H4 O24\n1.0\n6.535961 0.000000 0.000000\n-1.564647 7.775118 0.000000\n-3.118760 -3.076205 8.543083\nCo P H O\n7 6 4 24\ndirect\n0.050921 0.712847 0.513922 Co\n0.949079 0.287153 0.486078 Co\n0.289281 0.811062 0.286892 Co\n0.710719 0.188938 0.713108 Co\n0.387941 0.458580 0.108748 Co\n0.612059 0.541420 0.891252 Co\n0.000000 0.000000 0.000000 Co\n0.223754 0.145493 0.778594 P\n0.776246 0.854507 0.221406 P\n0.413996 0.232608 0.372498 P\n0.586004 0.767392 0.627502 P\n0.083612 0.580173 0.826183 P\n0.916388 0.419827 0.173817 P\n0.825361 0.126980 0.191731 H\n0.174639 0.873020 0.808269 H\n0.373832 0.421316 0.563162 H\n0.626168 0.578684 0.436838 H\n0.202985 0.933340 0.725061 O\n0.797015 0.066660 0.274939 O\n0.222211 0.186970 0.945962 O\n0.777789 0.813030 0.054038 O\n0.376263 0.792103 0.509563 O\n0.623737 0.207897 0.490437 O\n0.984998 0.827261 0.335797 O\n0.015002 0.172739 0.664203 O\n0.127606 0.540994 0.165016 O\n0.735622 0.949716 0.759612 O\n0.264378 0.050284 0.240388 O\n0.699237 0.463212 0.087857 O\n0.300763 0.536788 0.912143 O\n0.724129 0.703088 0.523113 O\n0.275871 0.296912 0.476887 O\n0.519164 0.613517 0.688658 O\n0.480836 0.386483 0.311342 O\n0.552363 0.754452 0.226826 O\n0.447637 0.245548 0.773174 O\n0.947635 0.456954 0.347457 O\n0.052365 0.543046 0.652543 O\n0.892731 0.214757 0.099249 O\n0.107269 0.785243 0.900751 O\n0.872394 0.459006 0.834984 O\n",
"nsites": 41,
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"elements": [
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],
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"volume": 434.14126436421964,
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"formula_full": "Co7 P6 H4 O24",
"formula_reduced": "Co7P6(HO6)4",
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"spacegroup": 2
},
{
"id": "mp-757437",
"created_at": "2022-09-04T14:46:09.499877Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.757103 0.000000 0.000000\n0.000000 7.649430 0.000000\n0.000000 0.000000 13.907512\nLi Co P O\n8 8 8 32\ndirect\n0.150673 0.196309 0.221669 Li\n0.650673 0.196309 0.278331 Li\n0.150673 0.303691 0.721669 Li\n0.650673 0.303691 0.778331 Li\n0.349327 0.696309 0.221669 Li\n0.849327 0.696309 0.278331 Li\n0.349327 0.803691 0.721669 Li\n0.849327 0.803691 0.778331 Li\n0.404963 0.183436 0.539912 Co\n0.904963 0.183436 0.960088 Co\n0.404963 0.316564 0.039912 Co\n0.904963 0.316564 0.460088 Co\n0.095037 0.683436 0.539912 Co\n0.595037 0.683436 0.960088 Co\n0.095037 0.816564 0.039912 Co\n0.595037 0.816564 0.460088 Co\n0.897887 0.046556 0.627398 P\n0.397887 0.046556 0.872602 P\n0.897887 0.453444 0.127398 P\n0.397887 0.453444 0.372602 P\n0.602113 0.546556 0.627398 P\n0.102113 0.546556 0.872602 P\n0.602113 0.953444 0.127398 P\n0.102113 0.953444 0.372602 P\n0.819796 0.978881 0.060966 O\n0.319796 0.978881 0.439034 O\n0.336240 0.113423 0.772968 O\n0.836240 0.113423 0.727032 O\n0.470545 0.129296 0.137628 O\n0.970545 0.129296 0.362372 O\n0.058984 0.188150 0.577361 O\n0.558984 0.188150 0.922639 O\n0.058984 0.311850 0.077361 O\n0.558984 0.311850 0.422639 O\n0.470545 0.370704 0.637628 O\n0.970545 0.370704 0.862372 O\n0.836240 0.386577 0.227032 O\n0.336240 0.386577 0.272968 O\n0.819796 0.521119 0.560966 O\n0.319796 0.521119 0.939034 O\n0.180204 0.478881 0.439034 O\n0.680204 0.478881 0.060966 O\n0.663760 0.613423 0.727032 O\n0.163760 0.613423 0.772968 O\n0.029455 0.629296 0.137628 O\n0.529455 0.629296 0.362372 O\n0.441016 0.688150 0.577361 O\n0.941016 0.688150 0.922639 O\n0.441016 0.811850 0.077361 O\n0.941016 0.811850 0.422639 O\n0.029455 0.870704 0.637628 O\n0.529455 0.870704 0.862372 O\n0.663760 0.886577 0.227032 O\n0.163760 0.886577 0.272968 O\n0.680204 0.021119 0.560966 O\n0.180204 0.021119 0.939034 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.4887161516455274,
"density_atomic": 0.09143353472243392,
"volume": 612.4667516136175,
"volume_molar": 6.5863589089949315,
"formula_full": "Li8 Co8 P8 O32",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -404.64592965,
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"spacegroup": 61
},
{
"id": "mp-768968",
"created_at": "2022-09-04T14:43:05.852467Z",
"structure_string": "Li8 B8 Sb4 S2 O32\n1.0\n0.000000 6.763956 7.144514\n6.627596 0.000000 7.144514\n6.627596 6.763956 0.000000\nLi B Sb S O\n8 8 4 2 32\ndirect\n0.949816 0.550184 0.949816 Li\n0.951638 0.548362 0.548362 Li\n0.701638 0.298362 0.298362 Li\n0.699816 0.300184 0.699816 Li\n0.550184 0.949816 0.550184 Li\n0.548362 0.951638 0.951638 Li\n0.298362 0.701638 0.701638 Li\n0.300184 0.699816 0.300184 Li\n0.896575 0.272584 0.918896 B\n0.977416 0.353425 0.338056 B\n0.918896 0.911944 0.896575 B\n0.911944 0.918896 0.272584 B\n0.338056 0.331104 0.977416 B\n0.331104 0.338056 0.353425 B\n0.272584 0.896575 0.911944 B\n0.353425 0.977416 0.331104 B\n0.125000 0.625000 0.125000 Sb\n0.625000 0.125000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.026344 0.275487 0.936265 O\n0.557532 0.555338 0.309959 O\n0.751433 0.266734 0.052818 O\n0.983266 0.498567 0.320985 O\n0.052818 0.929015 0.751433 O\n0.972998 0.333966 0.204520 O\n0.309959 0.577171 0.557532 O\n0.555338 0.557532 0.577171 O\n0.488516 0.204520 0.333966 O\n0.929015 0.052818 0.266734 O\n0.974513 0.223656 0.488096 O\n0.577171 0.309959 0.555338 O\n0.936265 0.761904 0.026344 O\n0.761904 0.936265 0.275487 O\n0.916034 0.277002 0.761484 O\n0.204520 0.488516 0.972998 O\n0.045480 0.761484 0.277002 O\n0.333966 0.972998 0.488516 O\n0.488096 0.313735 0.974513 O\n0.313735 0.488096 0.223656 O\n0.672829 0.940041 0.694662 O\n0.275487 0.026344 0.761904 O\n0.320985 0.197182 0.983266 O\n0.761484 0.045480 0.916034 O\n0.694662 0.692468 0.672829 O\n0.940041 0.672829 0.692468 O\n0.277002 0.916034 0.045480 O\n0.197182 0.320985 0.498567 O\n0.266734 0.751433 0.929015 O\n0.498567 0.983266 0.197182 O\n0.692468 0.694662 0.940041 O\n0.223656 0.974513 0.313735 O\n",
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"formula_full": "Li8 B8 Sb4 S2 O32",
"formula_reduced": "Li4B4Sb2SO16",
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"updated_at": "2021-11-28T01:36:09.534000Z",
"spacegroup": 70
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{
"id": "mp-1521862",
"created_at": "2022-09-04T14:40:28.590669Z",
"structure_string": "Na1 Dy1 Sn1 W1 O6\n1.0\n0.000000 -4.167346 -4.167346\n4.167346 -0.000000 -4.167346\n4.167346 -4.167346 -0.000000\nNa Dy Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 -0.000000 0.000000 Dy\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.733695 0.266305 0.266305 O\n0.266305 0.733695 0.733695 O\n0.733695 0.266305 0.733695 O\n0.266305 0.733695 0.266305 O\n0.733695 0.733695 0.266305 O\n0.266305 0.266305 0.733695 O\n",
"nsites": 10,
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"elements": [
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"W",
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],
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"density": 6.7000827399386,
"density_atomic": 0.0690862030467094,
"volume": 144.7467013527863,
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"formula_full": "Na1 Dy1 Sn1 W1 O6",
"formula_reduced": "NaDySnWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.01095497,
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"spacegroup": 216
},
{
"id": "mp-761154",
"created_at": "2022-09-04T14:47:38.654008Z",
"structure_string": "Li14 Mn2 O6 F6\n1.0\n5.471125 -0.064063 -0.253223\n-2.986591 1.739094 5.533573\n2.596434 -8.461503 5.247814\nLi Mn O F\n14 2 6 6\ndirect\n0.102518 0.100451 0.224877 Li\n0.107164 0.619139 0.746361 Li\n0.461010 0.951667 0.396565 Li\n0.532486 0.532901 0.119994 Li\n0.270260 0.226149 0.445318 Li\n0.202014 0.681628 0.951451 Li\n0.302713 0.374248 0.666424 Li\n0.732004 0.257049 0.055763 Li\n0.763476 0.809967 0.538740 Li\n0.473181 0.491400 0.890001 Li\n0.513747 0.011874 0.617535 Li\n0.878954 0.394362 0.277009 Li\n0.940025 0.897226 0.740647 Li\n0.691463 0.128295 0.815270 Li\n0.086240 0.058182 0.955419 Mn\n0.988656 0.451928 0.517203 Mn\n0.251457 0.926596 0.808458 O\n0.391638 0.248947 0.042518 O\n0.357097 0.694928 0.558690 O\n0.061926 0.357352 0.875339 O\n0.621363 0.276085 0.465440 O\n0.929952 0.126646 0.625230 O\n0.100347 0.926249 0.382895 F\n0.240340 0.419486 0.295853 F\n0.906044 0.586564 0.117602 F\n0.611133 0.788135 0.949059 F\n0.733707 0.579094 0.707067 F\n0.749088 0.083452 0.213270 F\n",
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],
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"volume": 298.92251413779366,
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"formula_full": "Li14 Mn2 O6 F6",
"formula_reduced": "Li7Mn(OF)3",
"formula_anonymous": "AB3C3D7",
"energy": -154.02025953999998,
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"spacegroup": 1
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{
"id": "mp-758464",
"created_at": "2022-09-04T14:43:16.843230Z",
"structure_string": "Li2 Mn1 F6\n1.0\n2.869789 -4.970621 0.000000\n2.869789 4.970621 0.000000\n0.000000 0.000000 4.859990\nLi Mn F\n2 1 6\ndirect\n0.333333 0.666667 0.273514 Li\n0.666667 0.333333 0.726486 Li\n0.000000 0.000000 0.000000 Mn\n0.151130 0.848870 0.218350 F\n0.151130 0.302260 0.218350 F\n0.302260 0.151130 0.781650 F\n0.697740 0.848870 0.218350 F\n0.848870 0.697740 0.781650 F\n0.848870 0.151130 0.781650 F\n",
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],
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"volume": 138.6519520257093,
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"formula_full": "Li2 Mn1 F6",
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"formula_anonymous": "AB2C6",
"energy": -49.53400499,
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{
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{
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