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{
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{
"id": "mp-1193942",
"created_at": "2022-09-04T14:47:19.264237Z",
"structure_string": "Na3 Tb3 Si6 O18\n1.0\n5.505318 -0.007781 -0.699253\n-2.168832 8.139875 -4.336928\n-0.001401 0.000908 9.809536\nNa Tb Si O\n3 3 6 18\ndirect\n0.000000 0.000000 0.000000 Na\n0.170636 0.598989 0.931961 Na\n0.829364 0.401011 0.068039 Na\n0.000000 0.500000 0.500000 Tb\n0.319114 0.778872 0.361239 Tb\n0.680886 0.221128 0.638761 Tb\n0.775525 0.766974 0.124235 Si\n0.224475 0.233026 0.875765 Si\n0.893789 0.878431 0.628955 Si\n0.106211 0.121569 0.371045 Si\n0.609984 0.637348 0.747677 Si\n0.390016 0.362652 0.252323 Si\n0.505082 0.724766 0.158697 O\n0.494918 0.275234 0.841303 O\n0.980876 0.679876 0.161632 O\n0.019124 0.320124 0.838368 O\n0.903392 0.968645 0.212440 O\n0.096608 0.031355 0.787560 O\n0.040340 0.757421 0.513088 O\n0.959660 0.242579 0.486912 O\n0.698866 0.946662 0.550909 O\n0.301134 0.053338 0.449091 O\n0.740204 0.775954 0.703302 O\n0.259796 0.224046 0.296698 O\n0.310510 0.609238 0.721257 O\n0.689490 0.390762 0.278743 O\n0.709646 0.474161 0.649667 O\n0.290354 0.525839 0.350333 O\n0.753610 0.723834 0.936808 O\n0.246390 0.276166 0.063192 O\n",
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],
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"formula_full": "Na3 Tb3 Si6 O18",
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"spacegroup": 2
},
{
"id": "mp-1233828",
"created_at": "2022-09-04T14:47:19.265869Z",
"structure_string": "Mg1 Ag6 Mo10 O33\n1.0\n7.596700 -0.002519 -1.541348\n2.063355 -8.605901 -1.784204\n-0.198351 -1.068573 -11.355528\nMg Ag Mo O\n1 6 10 33\ndirect\n0.385473 0.611149 0.338657 Mg\n0.344945 0.014912 0.249350 Ag\n0.666153 0.993779 0.746798 Ag\n0.250240 0.369342 0.185556 Ag\n0.766385 0.597935 0.830168 Ag\n0.693442 0.428239 0.182021 Ag\n0.435654 0.464341 0.741410 Ag\n0.447166 0.217165 0.478367 Mo\n0.545808 0.792536 0.528944 Mo\n0.943828 0.232822 0.463672 Mo\n0.048080 0.779619 0.548699 Mo\n0.844007 0.815618 0.058978 Mo\n0.126397 0.192636 0.949997 Mo\n0.704536 0.188644 0.987442 Mo\n0.304505 0.787484 0.020830 Mo\n0.811893 0.004438 0.323878 Mo\n0.193358 0.993503 0.686780 Mo\n0.956564 0.023815 0.999849 O\n0.102281 0.697194 0.057979 O\n0.882488 0.325573 0.940200 O\n0.637799 0.989804 0.077980 O\n0.323620 0.995091 0.947442 O\n0.517579 0.319764 0.045929 O\n0.494690 0.656174 0.973934 O\n0.751998 0.656759 0.150821 O\n0.242250 0.336473 0.862076 O\n0.161856 0.185930 0.100953 O\n0.815607 0.811721 0.909625 O\n0.336257 0.773125 0.177812 O\n0.656971 0.196919 0.840304 O\n0.783818 0.168753 0.192449 O\n0.225906 0.832745 0.817535 O\n0.878112 0.850326 0.246433 O\n0.122638 0.151300 0.760742 O\n0.423336 0.389656 0.327126 O\n0.578142 0.656504 0.679946 O\n0.981582 0.356842 0.315606 O\n0.013795 0.651138 0.692439 O\n0.030134 0.000289 0.379906 O\n0.971657 0.996842 0.627254 O\n0.545037 0.015758 0.381257 O\n0.454286 0.995127 0.625524 O\n0.162407 0.653619 0.451399 O\n0.845755 0.358987 0.557005 O\n0.544178 0.693014 0.412712 O\n0.430671 0.325292 0.584853 O\n0.726849 0.173552 0.444650 O\n0.270899 0.831603 0.565586 O\n0.805719 0.827085 0.502872 O\n0.196580 0.173754 0.500473 O\n",
"nsites": 50,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Ag-Mg-Mo-O",
"density": 4.884962832658881,
"density_atomic": 0.06813194243267831,
"volume": 733.870167424118,
"volume_molar": 8.83893889558561,
"formula_full": "Mg1 Ag6 Mo10 O33",
"formula_reduced": "MgAg6Mo10O33",
"formula_anonymous": "AB6C10D33",
"energy": -374.26967287,
"energy_per_atom": -7.485393457400001,
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"updated_at": "2021-11-28T01:37:56.260000Z",
"spacegroup": 1
},
{
"id": "mp-1056957",
"created_at": "2022-09-04T14:47:19.270820Z",
"structure_string": "C2\n1.0\n1.130225 -1.148383 0.000000\n1.130225 1.148383 0.000000\n0.000000 0.000000 6.399035\nC\n2\ndirect\n0.668158 0.331842 0.750000 C\n0.331842 0.668158 0.250000 C\n",
"nsites": 2,
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"elements": [
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"volume": 16.61101404786998,
"volume_molar": 5.001693238130519,
"formula_full": "C2",
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"formula_anonymous": "A",
"energy": -13.22094255,
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"updated_at": "2021-11-28T01:38:00.692000Z",
"spacegroup": 63
},
{
"id": "mp-1176452",
"created_at": "2022-09-04T14:47:19.272488Z",
"structure_string": "Mn4 Cd16 O20\n1.0\n0.000028 -4.721796 -4.722104\n-7.106929 -2.360879 0.000024\n-4.743082 7.098031 -7.098466\nMn Cd O\n4 16 20\ndirect\n0.099978 0.600084 0.599527 Mn\n0.000021 0.999892 0.000437 Mn\n0.599982 0.600041 0.599589 Mn\n0.499992 0.999968 0.000411 Mn\n0.799995 0.799995 0.800005 Cd\n0.300002 0.799995 0.800004 Cd\n0.050000 0.799999 0.300005 Cd\n0.550000 0.799999 0.300005 Cd\n0.149181 0.403309 0.896073 Cd\n0.649178 0.403309 0.896078 Cd\n0.950799 0.196703 0.703936 Cd\n0.450803 0.196703 0.703931 Cd\n0.850058 0.599749 0.098662 Cd\n0.350063 0.599747 0.098662 Cd\n0.249936 0.000259 0.501345 Cd\n0.749931 0.000262 0.501345 Cd\n0.900021 0.399915 0.402839 Cd\n0.400023 0.399915 0.402839 Cd\n0.199987 0.200077 0.197164 Cd\n0.699986 0.200077 0.197164 Cd\n0.027115 0.891574 0.648660 O\n0.527121 0.891571 0.648664 O\n0.072897 0.708416 0.951344 O\n0.572892 0.708417 0.951340 O\n0.873312 0.506775 0.739779 O\n0.373317 0.506770 0.739783 O\n0.226696 0.093237 0.860238 O\n0.726695 0.093241 0.860233 O\n0.773460 0.906225 0.140575 O\n0.273452 0.906224 0.140575 O\n0.826557 0.693762 0.459412 O\n0.326550 0.693760 0.459413 O\n0.124736 0.501183 0.250315 O\n0.624730 0.501184 0.250314 O\n0.975282 0.098816 0.349687 O\n0.475287 0.098814 0.349688 O\n0.173232 0.307017 0.555273 O\n0.673228 0.307019 0.555275 O\n0.926751 0.292998 0.044705 O\n0.426754 0.292997 0.044704 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Cd-Mn-O",
"density": 7.335954866684013,
"density_atomic": 0.07557259058344314,
"volume": 529.2924285271679,
"volume_molar": 7.96868376948211,
"formula_full": "Mn4 Cd16 O20",
"formula_reduced": "MnCd4O5",
"formula_anonymous": "AB4C5",
"energy": -209.35634456,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:07.605000Z",
"spacegroup": 12
},
{
"id": "mp-23083",
"created_at": "2022-09-04T14:47:19.275442Z",
"structure_string": "K1 As4 Br1 O6\n1.0\n2.673573 -4.630764 0.000000\n2.673573 4.630764 0.000000\n0.000000 0.000000 9.231110\nK As Br O\n1 4 1 6\ndirect\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.792205 As\n0.666667 0.333333 0.792205 As\n0.666667 0.333333 0.207795 As\n0.333333 0.666667 0.207795 As\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.315875 O\n0.000000 0.500000 0.684125 O\n0.500000 0.500000 0.684125 O\n0.500000 0.000000 0.684125 O\n0.000000 0.500000 0.315875 O\n0.500000 0.000000 0.315875 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"As",
"Br",
"O"
],
"chemical_system": "As-Br-K-O",
"density": 3.7390569180910687,
"density_atomic": 0.0524991931839744,
"volume": 228.5749412938226,
"volume_molar": 11.470920589001137,
"formula_full": "K1 As4 Br1 O6",
"formula_reduced": "KAs4BrO6",
"formula_anonymous": "ABC4D6",
"energy": -71.62674578000001,
"energy_per_atom": -5.968895481666667,
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"updated_at": "2021-11-28T01:38:02.189000Z",
"spacegroup": 191
},
{
"id": "mp-982557",
"created_at": "2022-09-04T14:47:19.304215Z",
"structure_string": "Ho2 Ga6\n1.0\n3.125279 -5.413142 0.000000\n3.125279 5.413142 0.000000\n0.000000 0.000000 4.584624\nHo Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.149532 0.299065 0.250000 Ga\n0.700935 0.850468 0.250000 Ga\n0.149532 0.850468 0.250000 Ga\n0.850468 0.700935 0.750000 Ga\n0.299065 0.149532 0.750000 Ga\n0.850468 0.149532 0.750000 Ga\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.009291110527693,
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"volume": 155.12147756296656,
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"formula_full": "Ho2 Ga6",
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"spacegroup": 194
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{
"id": "mp-1218794",
"created_at": "2022-09-04T14:47:19.316071Z",
"structure_string": "Sr4 Pr2 Fe6 O18\n1.0\n2.765544 4.796964 0.000000\n-2.765544 4.796964 0.000000\n0.000000 0.148422 13.569239\nSr Pr Fe O\n4 2 6 18\ndirect\n0.832423 0.832423 0.083974 Sr\n0.165214 0.165214 0.417241 Sr\n0.167577 0.167577 0.916026 Sr\n0.834786 0.834786 0.582759 Sr\n0.507566 0.507566 0.750476 Pr\n0.492434 0.492434 0.249524 Pr\n0.166512 0.166512 0.166019 Fe\n0.500000 0.500000 0.500000 Fe\n0.833488 0.833488 0.833981 Fe\n0.500000 0.500000 0.000000 Fe\n0.833298 0.833298 0.334485 Fe\n0.166702 0.166702 0.665515 Fe\n0.324290 0.810115 0.095788 O\n0.650710 0.157342 0.421160 O\n0.974703 0.484617 0.756535 O\n0.189885 0.675710 0.904212 O\n0.515383 0.025297 0.243465 O\n0.842658 0.349290 0.578840 O\n0.810115 0.324290 0.095788 O\n0.157342 0.650710 0.421160 O\n0.484617 0.974703 0.756535 O\n0.675710 0.189885 0.904212 O\n0.025297 0.515383 0.243465 O\n0.349290 0.842658 0.578840 O\n0.679048 0.679048 0.928651 O\n0.014378 0.014378 0.263215 O\n0.351890 0.351890 0.603264 O\n0.320952 0.320952 0.071349 O\n0.648110 0.648110 0.396736 O\n0.985622 0.985622 0.736785 O\n",
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"volume": 360.0248841491674,
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"formula_full": "Sr4 Pr2 Fe6 O18",
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"energy": -228.44558818,
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"spacegroup": 12
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{
"id": "mp-1221302",
"created_at": "2022-09-04T14:47:19.271210Z",
"structure_string": "Na2 Zr4 As3 P3 O24\n1.0\n-4.567693 -7.911476 0.000000\n9.135386 0.000000 0.000000\n0.000000 -5.274317 7.795863\nNa Zr As P O\n2 4 3 3 24\ndirect\n0.997018 0.498509 0.504472 Na\n0.002982 0.001491 0.995528 Na\n0.281325 0.640663 0.078012 Zr\n0.296140 0.148070 0.555791 Zr\n0.703860 0.351930 0.944209 Zr\n0.718675 0.859337 0.421988 Zr\n0.500000 0.039376 0.750000 As\n0.789376 0.750000 0.750000 As\n0.210624 0.460624 0.750000 As\n0.209920 0.250000 0.250000 P\n0.790080 0.540080 0.250000 P\n0.500000 0.959920 0.250000 P\n0.344379 0.784318 0.243421 O\n0.196518 0.412200 0.243421 O\n0.972261 0.560061 0.243421 O\n0.990635 0.928609 0.741132 O\n0.196842 0.268233 0.741132 O\n0.330259 0.062026 0.741132 O\n0.669741 0.231767 0.758868 O\n0.803158 0.571391 0.758868 O\n0.009365 0.437974 0.758868 O\n0.027739 0.087800 0.256579 O\n0.803482 0.715682 0.256579 O\n0.655621 0.939939 0.256579 O\n0.359686 0.866642 0.931193 O\n0.575764 0.709122 0.931193 O\n0.202165 0.493044 0.931193 O\n0.208674 0.209918 0.410888 O\n0.590356 0.380438 0.410888 O\n0.379194 0.998756 0.410888 O\n0.620806 0.119562 0.089112 O\n0.409644 0.290082 0.089112 O\n0.791326 0.501244 0.089112 O\n0.797835 0.790878 0.568807 O\n0.424236 0.633358 0.568807 O\n0.640314 0.006956 0.568807 O\n",
"nsites": 36,
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"volume": 563.4412201605506,
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"formula_full": "Na2 Zr4 As3 P3 O24",
"formula_reduced": "Na2Zr4As3(PO8)3",
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"energy": -287.68548823,
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"spacegroup": 155
},
{
"id": "mp-755448",
"created_at": "2022-09-04T14:47:19.287099Z",
"structure_string": "Rb8 Sn4 O12\n1.0\n3.083171 -6.358781 0.000000\n3.083171 6.358781 0.000000\n0.000000 0.000000 13.664655\nRb Sn O\n8 4 12\ndirect\n0.948029 0.051971 0.136045 Rb\n0.873272 0.126728 0.576226 Rb\n0.626728 0.373272 0.076226 Rb\n0.448029 0.551971 0.363955 Rb\n0.051971 0.948029 0.863955 Rb\n0.373272 0.626728 0.923774 Rb\n0.551971 0.448029 0.636045 Rb\n0.126728 0.873272 0.423774 Rb\n0.758782 0.241218 0.336840 Sn\n0.741218 0.258782 0.836840 Sn\n0.258782 0.741218 0.163160 Sn\n0.241218 0.758782 0.663160 Sn\n0.464700 0.035300 0.250000 O\n0.035300 0.464700 0.750000 O\n0.910763 0.089237 0.359146 O\n0.659032 0.340968 0.445217 O\n0.340968 0.659032 0.554783 O\n0.159032 0.840968 0.054783 O\n0.840968 0.159032 0.945217 O\n0.589237 0.410763 0.859146 O\n0.410763 0.589237 0.140854 O\n0.089237 0.910763 0.640854 O\n0.964700 0.535300 0.250000 O\n0.535300 0.964700 0.750000 O\n",
"nsites": 24,
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],
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"volume": 535.7968391461484,
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"formula_full": "Rb8 Sn4 O12",
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}