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{
"id": "mp-1078190",
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{
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{
"id": "mp-15670",
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"structure_string": "Y5 S7\n1.0\n1.910125 6.441398 0.000000\n-1.910125 6.441398 0.000000\n0.000000 2.929822 11.262587\nY S\n5 7\ndirect\n0.111946 0.111946 0.578828 Y\n0.888054 0.888054 0.421172 Y\n0.300316 0.300316 0.812583 Y\n0.699684 0.699684 0.187417 Y\n0.000000 0.000000 0.000000 Y\n0.259314 0.259314 0.352683 S\n0.740686 0.740686 0.647317 S\n0.958177 0.958177 0.785115 S\n0.041823 0.041823 0.214885 S\n0.659087 0.659087 0.948812 S\n0.500000 0.500000 0.500000 S\n0.340913 0.340913 0.051188 S\n",
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{
"id": "mp-752935",
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"structure_string": "Li2 Fe4 O8\n1.0\n2.975710 5.132662 0.000000\n-2.975710 5.132662 0.000000\n0.000000 0.114485 5.087434\nLi Fe O\n2 4 8\ndirect\n0.830983 0.169017 0.250000 Li\n0.169017 0.830983 0.750000 Li\n0.138259 0.398048 0.246067 Fe\n0.601952 0.861741 0.253933 Fe\n0.398048 0.138259 0.746067 Fe\n0.861741 0.601952 0.753933 Fe\n0.036130 0.269603 0.934978 O\n0.504814 0.786127 0.906309 O\n0.963870 0.730397 0.065022 O\n0.495186 0.213873 0.093691 O\n0.269603 0.036130 0.434978 O\n0.786127 0.504814 0.406309 O\n0.213873 0.495186 0.593691 O\n0.730397 0.963870 0.565022 O\n",
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{
"id": "mp-1178522",
"created_at": "2022-09-04T14:42:54.265488Z",
"structure_string": "Bi8 S16 O64\n1.0\n9.866413 0.000000 0.000000\n0.000000 10.004105 0.000000\n0.000000 0.000000 14.749289\nBi S O\n8 16 64\ndirect\n0.898625 0.856788 0.124731 Bi\n0.601375 0.856788 0.624731 Bi\n0.398625 0.643212 0.124731 Bi\n0.101375 0.643212 0.624731 Bi\n0.898625 0.356788 0.375269 Bi\n0.601375 0.356788 0.875269 Bi\n0.398625 0.143212 0.375269 Bi\n0.101375 0.143212 0.875269 Bi\n0.929422 0.923452 0.727194 S\n0.570578 0.923452 0.227194 S\n0.313838 0.842087 0.488259 S\n0.186162 0.842087 0.988259 S\n0.813838 0.657913 0.488259 S\n0.686162 0.657913 0.988259 S\n0.070578 0.576548 0.227194 S\n0.429422 0.576548 0.727194 S\n0.570578 0.423452 0.272806 S\n0.929422 0.423452 0.772806 S\n0.313838 0.342087 0.011741 S\n0.186162 0.342087 0.511741 S\n0.813838 0.157913 0.011741 S\n0.686162 0.157913 0.511741 S\n0.429422 0.076548 0.772806 S\n0.070578 0.076548 0.272806 S\n0.306828 0.991482 0.477234 O\n0.193172 0.991482 0.977234 O\n0.010559 0.994998 0.342837 O\n0.489441 0.994998 0.842837 O\n0.535549 0.971732 0.321848 O\n0.964451 0.971732 0.821848 O\n0.722913 0.922915 0.225380 O\n0.777087 0.922915 0.725380 O\n0.263582 0.816679 0.075119 O\n0.236418 0.816679 0.575119 O\n0.039829 0.803058 0.005619 O\n0.460171 0.803058 0.505619 O\n0.976090 0.779889 0.723259 O\n0.523910 0.779889 0.223259 O\n0.263185 0.768146 0.411540 O\n0.236815 0.768146 0.911540 O\n0.763185 0.731854 0.411540 O\n0.736815 0.731854 0.911540 O\n0.023910 0.720111 0.223259 O\n0.476090 0.720111 0.723259 O\n0.960171 0.696942 0.505619 O\n0.539829 0.696942 0.005619 O\n0.763582 0.683321 0.075119 O\n0.736418 0.683321 0.575119 O\n0.222913 0.577085 0.225380 O\n0.277087 0.577085 0.725380 O\n0.464451 0.528268 0.821848 O\n0.035549 0.528268 0.321848 O\n0.510559 0.505002 0.342837 O\n0.989441 0.505002 0.842837 O\n0.806828 0.508518 0.477234 O\n0.693172 0.508518 0.977234 O\n0.306828 0.491482 0.022766 O\n0.193172 0.491482 0.522766 O\n0.489441 0.494998 0.657163 O\n0.010559 0.494998 0.157163 O\n0.535549 0.471732 0.178152 O\n0.964451 0.471732 0.678152 O\n0.722913 0.422915 0.274620 O\n0.777087 0.422915 0.774620 O\n0.263582 0.316679 0.424881 O\n0.236418 0.316679 0.924881 O\n0.460171 0.303058 0.994381 O\n0.039829 0.303058 0.494381 O\n0.523910 0.279889 0.276741 O\n0.976090 0.279889 0.776741 O\n0.263185 0.268146 0.088460 O\n0.236815 0.268146 0.588460 O\n0.763185 0.231854 0.088460 O\n0.736815 0.231854 0.588460 O\n0.476090 0.220111 0.776741 O\n0.023910 0.220111 0.276741 O\n0.539829 0.196942 0.494381 O\n0.960171 0.196942 0.994381 O\n0.763582 0.183321 0.424881 O\n0.736418 0.183321 0.924881 O\n0.277087 0.077085 0.774620 O\n0.222913 0.077085 0.274620 O\n0.464451 0.028268 0.678152 O\n0.035549 0.028268 0.178152 O\n0.989441 0.005002 0.657163 O\n0.510559 0.005002 0.157163 O\n0.806828 0.008518 0.022766 O\n0.693172 0.008518 0.522766 O\n",
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{
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{
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{
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"structure_string": "Rb4 Mg1 U4 Cr4 O24\n1.0\n6.790754 -0.033006 -1.731914\n-0.043597 8.622257 -0.002657\n0.131159 -0.004493 10.417391\nRb Mg U Cr O\n4 1 4 4 24\ndirect\n0.956821 0.799047 0.672397 Rb\n0.067344 0.252764 0.889249 Rb\n0.969461 0.739289 0.123731 Rb\n0.053313 0.205587 0.328408 Rb\n0.891155 0.415538 0.570507 Mg\n0.468599 0.478936 0.674497 U\n0.515400 0.978032 0.823494 U\n0.509979 0.519416 0.322571 U\n0.489125 0.016679 0.176274 U\n0.596291 0.148591 0.551987 Cr\n0.400929 0.642616 0.945677 Cr\n0.397040 0.854946 0.452606 Cr\n0.608973 0.354726 0.052612 Cr\n0.845054 0.188777 0.563982 O\n0.157233 0.620517 0.927352 O\n0.165174 0.865834 0.446117 O\n0.843047 0.360969 0.065349 O\n0.530371 0.210378 0.704046 O\n0.454980 0.705476 0.784625 O\n0.445956 0.787852 0.295751 O\n0.560920 0.292005 0.212060 O\n0.184486 0.452234 0.626068 O\n0.784802 0.956367 0.876512 O\n0.787171 0.534246 0.401296 O\n0.220528 0.049876 0.128399 O\n0.756203 0.985014 0.229951 O\n0.243611 0.490897 0.258290 O\n0.248858 0.006982 0.768392 O\n0.751736 0.497092 0.706918 O\n0.552503 0.558832 0.107351 O\n0.451806 0.060311 0.394799 O\n0.507685 0.356554 0.486943 O\n0.566504 0.930471 0.606785 O\n0.525522 0.156724 0.992096 O\n0.458471 0.651179 0.510940 O\n0.468742 0.853061 0.008362 O\n0.462351 0.428433 0.888608 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
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"U",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Rb-U",
"density": 5.1839725348166565,
"density_atomic": 0.06046755640173655,
"volume": 611.8983832284879,
"volume_molar": 9.959292417887509,
"formula_full": "Rb4 Mg1 U4 Cr4 O24",
"formula_reduced": "Rb4MgU4Cr4O24",
"formula_anonymous": "AB4C4D4E24",
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"energy_above_hull": null,
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"energy_uncorrected": -286.64237946,
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"updated_at": "2021-11-28T01:35:54.202000Z",
"spacegroup": 1
},
{
"id": "mp-1097230",
"created_at": "2022-09-04T14:42:54.319566Z",
"structure_string": "Si2 Tc1 Ir1\n1.0\n-4.550243 5.002277 7.070282\n4.550243 -5.002277 7.070282\n4.550243 5.002277 -7.070282\nSi Tc Ir\n2 1 1\ndirect\n0.000000 0.253081 0.253081 Si\n0.000000 0.746919 0.746919 Si\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Tc",
"Ir"
],
"chemical_system": "Ir-Si-Tc",
"density": 0.8935377002645002,
"density_atomic": 0.006213852451261673,
"volume": 643.723041603254,
"volume_molar": 96.91476917475329,
"formula_full": "Si2 Tc1 Ir1",
"formula_reduced": "Si2TcIr",
"formula_anonymous": "ABC2",
"energy": -19.43232918,
"energy_per_atom": -4.858082295,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -19.43232918,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:01.279000Z",
"spacegroup": 71
},
{
"id": "mp-19017",
"created_at": "2022-09-04T14:42:54.278843Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000032 -0.000030 4.746441\n10.443730 0.000249 -0.000068\n0.000145 6.090226 -0.000037\nLi Fe P O\n4 4 4 16\ndirect\n0.000001 0.000012 0.000033 Li\n0.500006 0.500009 0.000031 Li\n0.500003 0.500012 0.499969 Li\n0.000003 0.000014 0.499967 Li\n0.475249 0.218034 0.750004 Fe\n0.024756 0.718035 0.750003 Fe\n0.975100 0.281904 0.250000 Fe\n0.524916 0.781902 0.250000 Fe\n0.417818 0.094765 0.249997 P\n0.917890 0.405223 0.750005 P\n0.082181 0.594768 0.249997 P\n0.582109 0.905222 0.750005 P\n0.741868 0.096733 0.250004 O\n0.241927 0.403236 0.749996 O\n0.758132 0.596728 0.250002 O\n0.258074 0.903235 0.749994 O\n0.206948 0.457079 0.250000 O\n0.706824 0.042933 0.749999 O\n0.293046 0.957078 0.250004 O\n0.793180 0.542933 0.750004 O\n0.284514 0.165498 0.047035 O\n0.784505 0.334538 0.952972 O\n0.784474 0.334530 0.547061 O\n0.284491 0.165505 0.452927 O\n0.215502 0.665512 0.452922 O\n0.715521 0.834524 0.547065 O\n0.715486 0.834533 0.952970 O\n0.215477 0.665504 0.047037 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.470895937963407,
"density_atomic": 0.09274721984933965,
"volume": 301.8958416811171,
"volume_molar": 6.49306876236558,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -211.7821349,
"energy_per_atom": -7.5636476749999995,
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"updated_at": "2021-11-28T01:35:59.128000Z",
"spacegroup": 62
},
{
"id": "mp-1192407",
"created_at": "2022-09-04T14:42:54.284107Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.236704 0.000000 0.000000\n0.000000 5.141302 0.000000\n0.000000 0.011395 7.390093\nMg Si H O\n2 2 12 12\ndirect\n0.999582 0.747473 0.248992 Mg\n0.499582 0.252527 0.751008 Mg\n0.498224 0.251288 0.249398 Si\n0.998224 0.748712 0.750602 Si\n0.635020 0.489704 0.492454 H\n0.135020 0.510296 0.507546 H\n0.880283 0.993604 0.989518 H\n0.380283 0.006396 0.010482 H\n0.051473 0.274930 0.232344 H\n0.551473 0.725070 0.767656 H\n0.462326 0.810621 0.283582 H\n0.962326 0.189379 0.716418 H\n0.315908 0.910306 0.559461 H\n0.815908 0.089694 0.440539 H\n0.154468 0.433805 0.951232 H\n0.654468 0.566195 0.048768 H\n0.485153 0.373984 0.478686 O\n0.985153 0.626016 0.521314 O\n0.025261 0.871170 0.979397 O\n0.525261 0.128830 0.020603 O\n0.302312 0.908869 0.694290 O\n0.802312 0.091131 0.305710 O\n0.157720 0.453943 0.817076 O\n0.657720 0.546057 0.182924 O\n0.338626 0.950259 0.315570 O\n0.838626 0.049741 0.684430 O\n0.192643 0.397873 0.198476 O\n0.692643 0.602127 0.801524 O\n",
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"elements": [
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"H",
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],
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"density": 2.577760037568463,
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"volume": 198.9669970555507,
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"formula_full": "Mg2 Si2 H12 O12",
"formula_reduced": "MgSi(HO)6",
"formula_anonymous": "ABC6D6",
"energy": -167.75353772,
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"updated_at": "2021-11-28T01:35:57.760000Z",
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}
]
}