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{
"id": "mp-1218526",
"created_at": "2022-09-04T14:48:12.629853Z",
"structure_string": "Sr4 Tl4 O10\n1.0\n3.563030 0.000000 0.000000\n1.781515 5.835097 0.000000\n0.000000 0.000000 14.102251\nSr Tl O\n4 4 10\ndirect\n0.966941 0.066118 0.264435 Sr\n0.033059 0.933882 0.764435 Sr\n0.213369 0.573261 0.110599 Sr\n0.786631 0.426739 0.610599 Sr\n0.489121 0.021758 0.999207 Tl\n0.510879 0.978242 0.499207 Tl\n0.764212 0.471575 0.890980 Tl\n0.235788 0.528425 0.390980 Tl\n0.879296 0.241409 0.443536 O\n0.160060 0.679880 0.532848 O\n0.839940 0.320120 0.032848 O\n0.120704 0.758591 0.943536 O\n0.318077 0.363845 0.257957 O\n0.681923 0.636155 0.757957 O\n0.593336 0.813328 0.360665 O\n0.439650 0.120700 0.639772 O\n0.560350 0.879300 0.139772 O\n0.406664 0.186672 0.860665 O\n",
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{
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"volume": 1026.015573183287,
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"formula_full": "Ca8 C16 O40",
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"spacegroup": 14
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{
"id": "mp-1079064",
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"structure_string": "Pr2 Co2 Ge4\n1.0\n2.146869 -8.342128 0.000000\n2.146869 8.342128 0.000000\n0.000000 0.000000 4.267645\nPr Co Ge\n2 2 4\ndirect\n0.892821 0.107179 0.750000 Pr\n0.107179 0.892821 0.250000 Pr\n0.684526 0.315474 0.750000 Co\n0.315474 0.684526 0.250000 Co\n0.546406 0.453594 0.750000 Ge\n0.453594 0.546406 0.250000 Ge\n0.250595 0.749405 0.750000 Ge\n0.749405 0.250595 0.250000 Ge\n",
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"density": 7.498072034409426,
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"volume": 152.86240067861434,
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"formula_full": "Pr2 Co2 Ge4",
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{
"id": "mp-7366",
"created_at": "2022-09-04T14:48:12.636998Z",
"structure_string": "Sr1 Ag2 Sn2\n1.0\n-2.383452 2.383452 5.829233\n2.383452 -2.383452 5.829233\n2.383452 2.383452 -5.829233\nSr Ag Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.377669 0.377669 0.000000 Sn\n0.622331 0.622331 0.000000 Sn\n",
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"density": 6.779264853183332,
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"volume": 132.45984010694673,
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"formula_full": "Sr1 Ag2 Sn2",
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"formula_anonymous": "AB2C2",
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{
"id": "mp-780697",
"created_at": "2022-09-04T14:48:12.638107Z",
"structure_string": "Mn10 O5 F15\n1.0\n4.830550 0.000000 0.000000\n0.103700 5.803179 0.000000\n0.201940 2.629851 13.385458\nMn O F\n10 5 15\ndirect\n0.495634 0.502666 0.001896 Mn\n0.497284 0.299890 0.599990 Mn\n0.548398 0.686137 0.404644 Mn\n0.477864 0.904342 0.786382 Mn\n0.496444 0.096949 0.201093 Mn\n0.970357 0.400994 0.814141 Mn\n0.014641 0.792214 0.595842 Mn\n0.009923 0.607167 0.198050 Mn\n0.987379 0.220780 0.398398 Mn\n0.992637 0.997049 0.999650 Mn\n0.817897 0.529815 0.334292 O\n0.792901 0.302632 0.948450 O\n0.691952 0.591035 0.540127 O\n0.312106 0.000646 0.655888 O\n0.192376 0.694441 0.060489 O\n0.808779 0.922174 0.139713 F\n0.803467 0.727088 0.738072 F\n0.797313 0.107007 0.539173 F\n0.687638 0.821442 0.926747 F\n0.695732 0.227377 0.738064 F\n0.690830 0.426442 0.139619 F\n0.701638 0.024136 0.340147 F\n0.305323 0.577381 0.860467 F\n0.295032 0.185699 0.060944 F\n0.323906 0.768346 0.270369 F\n0.299641 0.370818 0.464689 F\n0.211381 0.883771 0.452879 F\n0.198451 0.476611 0.671893 F\n0.193225 0.070805 0.861536 F\n0.189852 0.284147 0.256357 F\n",
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"volume": 375.22847137866705,
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"formula_full": "Mn10 O5 F15",
"formula_reduced": "Mn2OF3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:38:24.855000Z",
"spacegroup": 1
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{
"id": "mp-5836",
"created_at": "2022-09-04T14:48:12.639693Z",
"structure_string": "Th2 Si2 O8\n1.0\n-3.600872 3.600872 3.181344\n3.600872 -3.600872 3.181344\n3.600872 3.600872 -3.181344\nTh Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Th\n0.750000 0.250000 0.500000 Th\n0.000000 0.000000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.342900 0.166430 0.176470 O\n0.416430 0.739960 0.323530 O\n0.416430 0.092900 0.676470 O\n0.989960 0.166430 0.823530 O\n0.833570 0.657100 0.823530 O\n0.260040 0.583570 0.676470 O\n0.907100 0.583570 0.323530 O\n0.833570 0.010040 0.176470 O\n",
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"formula_full": "Th2 Si2 O8",
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{
"id": "mp-1069956",
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"structure_string": "Ca1 Si2 Rh2\n1.0\n-2.055931 2.055931 5.015933\n2.055931 -2.055931 5.015933\n2.055931 2.055931 -5.015933\nCa Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.626310 0.626310 0.000000 Si\n0.373690 0.373690 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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"formula_full": "Ca1 Si2 Rh2",
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{
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"created_at": "2022-09-04T14:48:13.300007Z",
"structure_string": "Zn1 Pb3\n1.0\n0.000000 3.863048 3.863048\n3.863048 0.000000 3.863048\n3.863048 3.863048 0.000000\nZn Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.500000 0.500000 0.500000 Pb\n",
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"spacegroup": 225
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{
"id": "mp-763036",
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"structure_string": "Mn8 O8 F8\n1.0\n3.063740 0.000000 0.000000\n0.000000 4.823666 0.000000\n0.000000 1.688662 18.940709\nMn O F\n8 8 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.945691 0.251041 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.054309 0.748959 Mn\n0.500000 0.406050 0.125230 Mn\n0.500000 0.474853 0.376216 Mn\n0.500000 0.525147 0.623784 Mn\n0.500000 0.593950 0.874770 Mn\n0.500000 0.840210 0.953000 O\n0.000000 0.708028 0.574307 O\n0.000000 0.662663 0.327257 O\n0.000000 0.757733 0.824263 O\n0.000000 0.242267 0.175737 O\n0.000000 0.291972 0.425693 O\n0.000000 0.337337 0.672743 O\n0.500000 0.159790 0.047000 O\n0.500000 0.753835 0.200684 F\n0.500000 0.809101 0.452501 F\n0.500000 0.851144 0.703635 F\n0.000000 0.637847 0.079423 F\n0.000000 0.362153 0.920577 F\n0.500000 0.148856 0.296365 F\n0.500000 0.190899 0.547499 F\n0.500000 0.246165 0.799316 F\n",
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{
"id": "mp-1211904",
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"structure_string": "K4 U2 Mo6 O24\n1.0\n6.154630 8.984412 0.000000\n-6.154630 8.984412 0.000000\n0.000000 1.208781 5.155049\nK U Mo O\n4 2 6 24\ndirect\n0.289528 0.043423 0.580381 K\n0.710472 0.956577 0.419619 K\n0.956577 0.710472 0.919619 K\n0.043423 0.289528 0.080381 K\n0.374474 0.625526 0.750000 U\n0.625526 0.374474 0.250000 U\n0.850469 0.149531 0.750000 Mo\n0.149531 0.850469 0.250000 Mo\n0.447281 0.243802 0.886492 Mo\n0.552719 0.756198 0.113508 Mo\n0.756198 0.552719 0.613508 Mo\n0.243802 0.447281 0.386492 Mo\n0.471251 0.388251 0.630557 O\n0.528749 0.611749 0.369443 O\n0.611749 0.528749 0.869443 O\n0.388251 0.471251 0.130557 O\n0.725771 0.191677 0.524367 O\n0.274229 0.808323 0.475633 O\n0.808323 0.274229 0.975633 O\n0.191677 0.725771 0.024367 O\n0.859144 0.993090 0.925070 O\n0.140856 0.006910 0.074930 O\n0.006910 0.140856 0.574930 O\n0.993090 0.859144 0.425070 O\n0.423431 0.782074 0.908234 O\n0.576569 0.217926 0.091766 O\n0.217926 0.576569 0.591766 O\n0.782074 0.423431 0.408234 O\n0.492424 0.095989 0.756094 O\n0.507576 0.904011 0.243906 O\n0.904011 0.507576 0.743906 O\n0.095989 0.492424 0.256094 O\n0.696732 0.739356 0.876868 O\n0.303268 0.260644 0.123132 O\n0.260644 0.303268 0.623132 O\n0.739356 0.696732 0.376868 O\n",
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"formula_full": "K4 U2 Mo6 O24",
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"updated_at": "2021-11-28T01:38:33.634000Z",
"spacegroup": 15
},
{
"id": "mp-1341944",
"created_at": "2022-09-04T14:48:12.679784Z",
"structure_string": "Ca4 Ta2 Fe2 O12\n1.0\n7.812092 0.000000 0.000000\n0.000000 5.480289 0.000000\n0.000000 0.033659 5.655162\nCa Ta Fe O\n4 2 2 12\ndirect\n0.750000 0.991199 0.042050 Ca\n0.750000 0.512202 0.565214 Ca\n0.250000 0.487798 0.434786 Ca\n0.250000 0.008801 0.957950 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.451184 0.196290 0.210992 O\n0.545776 0.708775 0.302930 O\n0.548816 0.803710 0.789008 O\n0.045776 0.291225 0.697070 O\n0.250000 0.907920 0.529245 O\n0.454224 0.291225 0.697070 O\n0.954224 0.708775 0.302930 O\n0.048816 0.196290 0.210992 O\n0.750000 0.408699 0.972034 O\n0.951184 0.803710 0.789008 O\n0.250000 0.591301 0.027966 O\n0.750000 0.092080 0.470755 O\n",
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"elements": [
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],
"chemical_system": "Ca-Fe-O-Ta",
"density": 5.664423796931725,
"density_atomic": 0.08260648345757789,
"volume": 242.11174671623556,
"volume_molar": 7.290155091873192,
"formula_full": "Ca4 Ta2 Fe2 O12",
"formula_reduced": "Ca2TaFeO6",
"formula_anonymous": "ABC2D6",
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"formula_full": "Er2 Pa2 O8",
"formula_reduced": "ErPaO4",
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"updated_at": "2021-11-28T01:38:37.294000Z",
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]
}