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{
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{
"id": "mp-1019741",
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"structure_string": "He8 Si8 O16\n1.0\n5.189332 0.000000 0.000000\n0.000000 8.988649 0.000000\n0.000000 5.947794 8.623395\nHe Si O\n8 8 16\ndirect\n0.807291 0.622555 0.457347 He\n0.307291 0.377445 0.042653 He\n0.192709 0.377445 0.542653 He\n0.692709 0.622555 0.957347 He\n0.196488 0.130867 0.455807 He\n0.696488 0.869133 0.044193 He\n0.803512 0.869133 0.544193 He\n0.303512 0.130867 0.955807 He\n0.196063 0.625505 0.183438 Si\n0.696063 0.374495 0.316562 Si\n0.803937 0.374495 0.816562 Si\n0.303937 0.625505 0.683438 Si\n0.300380 0.875231 0.308985 Si\n0.800380 0.124769 0.191015 Si\n0.699620 0.124769 0.691015 Si\n0.199620 0.875231 0.808985 Si\n0.244610 0.759437 0.237615 O\n0.744610 0.240563 0.262385 O\n0.755390 0.240563 0.762385 O\n0.255390 0.759437 0.737615 O\n0.188418 0.741468 0.996062 O\n0.688418 0.258532 0.503938 O\n0.811582 0.258532 0.003938 O\n0.311582 0.741468 0.496062 O\n0.422042 0.475165 0.247816 O\n0.922042 0.524835 0.252184 O\n0.577958 0.524835 0.752184 O\n0.077958 0.475165 0.747816 O\n0.076129 0.024739 0.256307 O\n0.576129 0.975261 0.243693 O\n0.923871 0.975261 0.743693 O\n0.423871 0.024739 0.756307 O\n",
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},
{
"id": "mp-13066",
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"structure_string": "Er2 O3\n1.0\n1.817418 -3.147860 0.000000\n1.817418 3.147860 0.000000\n0.000000 0.000000 5.832742\nEr O\n2 3\ndirect\n0.666667 0.333333 0.749897 Er\n0.333333 0.666667 0.250103 Er\n0.666667 0.333333 0.354259 O\n0.333333 0.666667 0.645741 O\n0.000000 0.000000 0.000000 O\n",
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"volume_molar": 8.03810906236404,
"formula_full": "Er2 O3",
"formula_reduced": "Er2O3",
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"updated_at": "2021-11-28T01:37:29.808000Z",
"spacegroup": 164
},
{
"id": "mp-40189",
"created_at": "2022-09-04T14:46:17.769453Z",
"structure_string": "Ba1 Li1 La1 Te1 O6\n1.0\n0.000000 4.046878 4.046878\n4.046878 0.000000 4.046878\n4.046878 4.046878 0.000000\nBa Li La Te O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Te\n0.740057 0.259943 0.259943 O\n0.259943 0.259943 0.740057 O\n0.259943 0.740057 0.259943 O\n0.740057 0.259943 0.740057 O\n0.740057 0.740057 0.259943 O\n0.259943 0.740057 0.740057 O\n",
"nsites": 10,
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"volume": 132.55323515842167,
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"formula_full": "Ba1 Li1 La1 Te1 O6",
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"energy": -68.25911813,
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},
{
"id": "mp-510073",
"created_at": "2022-09-04T14:46:19.691874Z",
"structure_string": "Rb4 Li4 H16 N8\n1.0\n3.878308 0.000000 0.000000\n0.000000 7.882328 0.000000\n0.000000 0.000000 11.725693\nRb Li H N\n4 4 16 8\ndirect\n0.750000 0.374508 0.758569 Rb\n0.250000 0.625492 0.241431 Rb\n0.750000 0.874508 0.741431 Rb\n0.250000 0.125492 0.258569 Rb\n0.750000 0.113446 0.497504 Li\n0.250000 0.886554 0.502496 Li\n0.750000 0.613446 0.002496 Li\n0.250000 0.386554 0.997504 Li\n0.750000 0.375163 0.175405 H\n0.250000 0.624837 0.824595 H\n0.750000 0.875163 0.324595 H\n0.250000 0.124837 0.675405 H\n0.750000 0.258113 0.062474 H\n0.250000 0.741887 0.937526 H\n0.750000 0.758113 0.437526 H\n0.250000 0.241887 0.562474 H\n0.545256 0.394746 0.426276 H\n0.045256 0.605254 0.573724 H\n0.954744 0.894746 0.073724 H\n0.454744 0.105254 0.926276 H\n0.454744 0.605254 0.573724 H\n0.954744 0.394746 0.426276 H\n0.045256 0.105254 0.926276 H\n0.545256 0.894746 0.073724 H\n0.750000 0.383290 0.087564 N\n0.250000 0.616710 0.912436 N\n0.750000 0.883290 0.412436 N\n0.250000 0.116710 0.587564 N\n0.750000 0.333690 0.387937 N\n0.250000 0.666310 0.612063 N\n0.750000 0.833690 0.112063 N\n0.250000 0.166310 0.887937 N\n",
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],
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"formula_full": "Rb4 Li4 H16 N8",
"formula_reduced": "RbLi(H2N)2",
"formula_anonymous": "ABC2D4",
"energy": -149.08228469,
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"spacegroup": 62
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{
"id": "mp-8957",
"created_at": "2022-09-04T14:46:20.778635Z",
"structure_string": "Na10 Ta2 O10\n1.0\n5.178801 3.176509 0.000000\n-5.178801 3.176509 0.000000\n0.000000 2.890715 9.705451\nNa Ta O\n10 2 10\ndirect\n0.322166 0.005154 0.922373 Na\n0.994846 0.677834 0.577627 Na\n0.444037 0.215325 0.550231 Na\n0.784675 0.555963 0.949769 Na\n0.555963 0.784675 0.449769 Na\n0.215325 0.444037 0.050231 Na\n0.668585 0.331415 0.250000 Na\n0.331415 0.668585 0.750000 Na\n0.005154 0.322166 0.422373 Na\n0.677834 0.994846 0.077627 Na\n0.092790 0.907210 0.250000 Ta\n0.907210 0.092790 0.750000 Ta\n0.908186 0.091814 0.250000 O\n0.091814 0.908186 0.750000 O\n0.303803 0.960190 0.380862 O\n0.039810 0.696197 0.119138 O\n0.401976 0.188284 0.105168 O\n0.811716 0.598024 0.394832 O\n0.598024 0.811716 0.894832 O\n0.188284 0.401976 0.605168 O\n0.696197 0.039810 0.619138 O\n0.960190 0.303803 0.880862 O\n",
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"elements": [
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],
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"density": 3.9094813013513363,
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"volume": 319.31919836081477,
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"formula_full": "Na10 Ta2 O10",
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"spacegroup": 15
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{
"id": "mp-558602",
"created_at": "2022-09-04T14:46:18.430885Z",
"structure_string": "Cs2 Al6 P12 O40\n1.0\n5.076042 -6.745979 0.000000\n5.076042 6.745979 0.000000\n0.000000 0.000000 12.333345\nCs Al P O\n2 6 12 40\ndirect\n0.000036 0.000036 0.000000 Cs\n0.500036 0.500036 0.500000 Cs\n0.277320 0.820964 0.720971 Al\n0.880113 0.880112 0.500000 Al\n0.320964 0.777320 0.220970 Al\n0.380113 0.380113 0.000000 Al\n0.777320 0.320964 0.779030 Al\n0.820964 0.277320 0.279030 Al\n0.224893 0.379128 0.219485 P\n0.753046 0.379327 0.042345 P\n0.379128 0.224893 0.780515 P\n0.903876 0.637731 0.195098 P\n0.724893 0.879128 0.280515 P\n0.637731 0.903876 0.804902 P\n0.379327 0.753046 0.957655 P\n0.403876 0.137731 0.304902 P\n0.137731 0.403876 0.695098 P\n0.879327 0.253046 0.542345 P\n0.879128 0.724893 0.719485 P\n0.253046 0.879327 0.457655 P\n0.345992 0.051828 0.740820 O\n0.782268 0.814494 0.803836 O\n0.217477 0.585463 0.700067 O\n0.314494 0.282268 0.303836 O\n0.051828 0.345992 0.259180 O\n0.302929 0.847951 0.570517 O\n0.282268 0.314494 0.696164 O\n0.820690 0.506655 0.275469 O\n0.847951 0.302929 0.429483 O\n0.717477 0.085463 0.799933 O\n0.829077 0.056546 0.277971 O\n0.764805 0.293495 0.625903 O\n0.802929 0.347951 0.929483 O\n0.551828 0.845992 0.240820 O\n0.068086 0.361918 0.573230 O\n0.793495 0.264805 0.125903 O\n0.883013 0.072506 0.550938 O\n0.006655 0.320690 0.775469 O\n0.056546 0.829077 0.722029 O\n0.329077 0.556546 0.222029 O\n0.556546 0.329077 0.777971 O\n0.814494 0.782268 0.196164 O\n0.861918 0.568086 0.073230 O\n0.572506 0.383013 0.050938 O\n0.293495 0.764805 0.374097 O\n0.235818 0.304755 0.105271 O\n0.735818 0.804755 0.394729 O\n0.383013 0.572506 0.949062 O\n0.804755 0.735818 0.605271 O\n0.506655 0.820690 0.724531 O\n0.085463 0.717477 0.200067 O\n0.568086 0.861918 0.926770 O\n0.072506 0.883013 0.449062 O\n0.264805 0.793495 0.874097 O\n0.347951 0.802929 0.070517 O\n0.845992 0.551828 0.759180 O\n0.304755 0.235818 0.894729 O\n0.585463 0.217477 0.299933 O\n0.361918 0.068086 0.426770 O\n0.320690 0.006655 0.224531 O\n",
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"formula_full": "Cs2 Al6 P12 O40",
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{
"id": "mp-753450",
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"structure_string": "Li2 Si4 Ni5 O14\n1.0\n-1.431986 -0.744861 5.137672\n7.395473 -0.015692 0.142411\n-3.243571 7.255101 -0.025225\nLi Si Ni O\n2 4 5 14\ndirect\n0.230216 0.100844 0.454669 Li\n0.769747 0.899089 0.545207 Li\n0.510042 0.220409 0.863792 Si\n0.490009 0.779576 0.136237 Si\n0.795655 0.215087 0.394012 Si\n0.204270 0.784898 0.606047 Si\n0.632063 0.586514 0.704299 Ni\n0.368017 0.413724 0.295883 Ni\n0.999822 0.000226 0.999948 Ni\n0.084545 0.408747 0.809548 Ni\n0.915625 0.590936 0.190528 Ni\n0.892450 0.189126 0.576120 O\n0.107664 0.810778 0.423821 O\n0.813613 0.325531 0.959727 O\n0.186453 0.674288 0.040222 O\n0.525530 0.023675 0.285174 O\n0.474410 0.976288 0.714790 O\n0.416580 0.335179 0.743725 O\n0.583638 0.664869 0.256302 O\n0.033598 0.186733 0.267508 O\n0.966160 0.813405 0.732368 O\n0.700051 0.420481 0.433373 O\n0.299842 0.579497 0.566720 O\n0.322078 0.219720 0.022161 O\n0.677923 0.780380 0.977820 O\n",
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"updated_at": "2021-11-28T01:37:32.640000Z",
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}
]
}