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{
"id": "mp-866213",
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{
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{
"id": "mp-754364",
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"structure_string": "Y2 Cu1 O4\n1.0\n-1.942158 1.942158 5.884806\n1.942158 -1.942158 5.884806\n1.942158 1.942158 -5.884806\nY Cu O\n2 1 4\ndirect\n0.348108 0.348108 0.000000 Y\n0.651892 0.651892 0.000000 Y\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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"spacegroup": 139
},
{
"id": "mp-1100641",
"created_at": "2022-09-04T14:41:53.550126Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.434414 2.561179 0.000000\n-1.434414 2.561179 0.000000\n0.000000 0.790047 39.135516\nLi Mn Co O\n9 2 5 16\ndirect\n0.691906 0.691906 0.935603 Li\n0.073091 0.073091 0.811433 Li\n0.423823 0.423823 0.687186 Li\n0.812993 0.812993 0.563617 Li\n0.181808 0.181808 0.439103 Li\n0.569293 0.569293 0.309499 Li\n0.939082 0.939082 0.188914 Li\n0.306310 0.306310 0.064811 Li\n0.748900 0.748900 0.749257 Li\n0.000093 0.000093 0.000190 Mn\n0.875982 0.875982 0.374168 Mn\n0.376069 0.376069 0.875318 Co\n0.127073 0.127073 0.623808 Co\n0.497759 0.497759 0.501065 Co\n0.250632 0.250632 0.249879 Co\n0.622945 0.622945 0.126412 Co\n0.368807 0.368807 0.971472 O\n0.722299 0.722299 0.847920 O\n0.090482 0.090482 0.716040 O\n0.463319 0.463319 0.598155 O\n0.839518 0.839518 0.471712 O\n0.248632 0.248632 0.344558 O\n0.586200 0.586200 0.224205 O\n0.964679 0.964679 0.097003 O\n0.029964 0.029964 0.904586 O\n0.409221 0.409221 0.781611 O\n0.791700 0.791700 0.648399 O\n0.156271 0.156271 0.530093 O\n0.503797 0.503797 0.403407 O\n0.914763 0.914763 0.275617 O\n0.281491 0.281491 0.155621 O\n0.631100 0.631100 0.029337 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
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{
"id": "mp-991343",
"created_at": "2022-09-04T14:41:53.603817Z",
"structure_string": "Sr6 Rh5 O15\n1.0\n6.927340 3.999502 0.000000\n-6.927340 3.999502 0.000000\n0.000000 0.000000 5.656149\nSr Rh O\n6 5 15\ndirect\n0.682746 0.317254 0.000000 Sr\n0.000000 0.682746 0.682746 Sr\n0.317254 0.000000 0.317254 Sr\n0.852799 0.147201 0.500000 Sr\n0.500000 0.852799 0.852799 Sr\n0.147201 0.500000 0.147201 Sr\n0.903250 0.903250 0.096750 Rh\n0.096750 0.096750 0.903250 Rh\n0.707455 0.707455 0.292545 Rh\n0.292545 0.292545 0.707455 Rh\n0.500000 0.500000 0.500000 Rh\n0.567041 0.269456 0.656167 O\n0.269456 0.343833 0.432959 O\n0.343833 0.567041 0.730544 O\n0.656167 0.730544 0.567041 O\n0.730544 0.432959 0.343833 O\n0.432959 0.656167 0.269456 O\n0.835142 0.000000 0.835142 O\n0.000000 0.164858 0.164858 O\n0.164858 0.835142 0.000000 O\n0.017385 0.347835 0.788563 O\n0.347835 0.211437 0.982615 O\n0.982615 0.788563 0.347835 O\n0.652165 0.982615 0.211437 O\n0.788563 0.652165 0.017385 O\n0.211437 0.017385 0.652165 O\n",
"nsites": 26,
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"density": 6.782920417361456,
"density_atomic": 0.08295643661825224,
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"formula_full": "Sr6 Rh5 O15",
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{
"id": "mp-559786",
"created_at": "2022-09-04T14:41:53.546494Z",
"structure_string": "Na4 As16 Br4 O24\n1.0\n5.326986 0.000000 0.000000\n0.000000 8.213569 0.000000\n0.000000 0.000000 19.585518\nNa As Br O\n4 16 4 24\ndirect\n0.750000 0.398885 0.556595 Na\n0.250000 0.898885 0.943405 Na\n0.750000 0.101115 0.056595 Na\n0.250000 0.601115 0.443405 Na\n0.750000 0.408076 0.177770 As\n0.250000 0.663094 0.614555 As\n0.750000 0.091924 0.677770 As\n0.250000 0.836906 0.114555 As\n0.250000 0.908076 0.322230 As\n0.750000 0.709849 0.334013 As\n0.250000 0.154389 0.451571 As\n0.750000 0.790151 0.834013 As\n0.750000 0.163094 0.885445 As\n0.250000 0.591924 0.822230 As\n0.750000 0.336906 0.385445 As\n0.250000 0.290151 0.665987 As\n0.250000 0.345611 0.951571 As\n0.750000 0.654389 0.048429 As\n0.250000 0.209849 0.165987 As\n0.750000 0.845611 0.548429 As\n0.750000 0.004078 0.217664 Br\n0.250000 0.995922 0.782336 Br\n0.250000 0.504078 0.282336 Br\n0.750000 0.495922 0.717664 Br\n0.998183 0.306914 0.450977 O\n0.502076 0.176717 0.621915 O\n0.498183 0.693086 0.549023 O\n0.997924 0.176717 0.621915 O\n0.750000 0.610687 0.139104 O\n0.502076 0.323283 0.121915 O\n0.250000 0.389313 0.860896 O\n0.501817 0.306914 0.450977 O\n0.750000 0.554246 0.403658 O\n0.497924 0.823283 0.378085 O\n0.002076 0.823283 0.378085 O\n0.497924 0.676717 0.878085 O\n0.750000 0.945754 0.903658 O\n0.250000 0.110687 0.360896 O\n0.250000 0.445754 0.596342 O\n0.250000 0.054246 0.096342 O\n0.001817 0.806914 0.049023 O\n0.002076 0.676717 0.878085 O\n0.001817 0.693086 0.549023 O\n0.498183 0.806914 0.049023 O\n0.501817 0.193086 0.950977 O\n0.750000 0.889313 0.639104 O\n0.998183 0.193086 0.950977 O\n0.997924 0.323283 0.121915 O\n",
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{
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"structure_string": "Ba2 La1 Ta1 O6\n1.0\n3.074255 5.311393 0.000000\n-3.074255 5.311393 0.000000\n0.000000 3.571534 5.079319\nBa La Ta O\n2 1 1 6\ndirect\n0.248090 0.248090 0.258872 Ba\n0.751910 0.751910 0.741128 Ba\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ta\n0.231077 0.693811 0.311453 O\n0.306189 0.768923 0.688547 O\n0.768923 0.306189 0.688547 O\n0.693811 0.231077 0.311453 O\n0.272894 0.272894 0.795252 O\n0.727106 0.727106 0.204748 O\n",
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{
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"structure_string": "K1 Mg15\n1.0\n3.294652 -5.706504 0.000000\n3.294652 5.706504 0.000000\n0.000000 0.000000 10.487463\nK Mg\n1 15\ndirect\n0.666667 0.333333 0.000000 K\n0.666667 0.333333 0.500000 Mg\n0.169994 0.339988 0.000000 Mg\n0.165214 0.330428 0.500000 Mg\n0.169994 0.830006 0.000000 Mg\n0.165214 0.834786 0.500000 Mg\n0.660012 0.830006 0.000000 Mg\n0.669572 0.834786 0.500000 Mg\n0.009722 0.504861 0.263186 Mg\n0.009722 0.504861 0.736814 Mg\n0.495139 0.504861 0.263186 Mg\n0.495139 0.504861 0.736814 Mg\n0.495139 0.990278 0.263186 Mg\n0.495139 0.990278 0.736814 Mg\n0.000000 0.000000 0.247429 Mg\n0.000000 0.000000 0.752571 Mg\n",
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{
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"structure_string": "Li3 Cu9 C9 O27\n1.0\n3.252711 0.000000 0.000000\n0.282878 14.000167 0.000000\n0.330184 6.955611 12.308623\nLi Cu C O\n3 9 9 27\ndirect\n0.551988 0.889804 0.550389 Li\n0.509794 0.219441 0.878503 Li\n0.487560 0.548735 0.202505 Li\n0.071754 0.771981 0.773984 Cu\n0.014364 0.458891 0.783291 Cu\n0.007282 0.091159 0.782911 Cu\n0.935228 0.751447 0.446435 Cu\n0.970495 0.463361 0.441985 Cu\n0.064338 0.121344 0.458421 Cu\n0.954831 0.791631 0.112977 Cu\n0.978308 0.419352 0.108801 Cu\n0.976972 0.117438 0.116320 Cu\n0.002133 0.661789 0.001009 C\n0.003369 0.671273 0.664423 C\n0.014080 0.989199 0.346486 C\n0.991815 0.331415 0.677526 C\n0.522802 0.005709 0.664985 C\n0.473882 0.666219 0.318666 C\n0.991502 0.340298 0.329615 C\n0.009554 0.006703 0.997086 C\n0.507459 0.324225 0.000043 C\n0.017696 0.928111 0.975097 O\n0.059341 0.754259 0.914722 O\n0.975619 0.572632 0.996973 O\n0.541468 0.905923 0.682874 O\n0.502731 0.403708 0.902246 O\n0.031195 0.604630 0.767201 O\n0.049963 0.775721 0.632142 O\n0.018169 0.107683 0.914494 O\n0.036465 0.985591 0.441852 O\n0.026762 0.325672 0.773576 O\n0.929086 0.636536 0.598593 O\n0.982602 0.425503 0.592365 O\n0.915873 0.903320 0.342286 O\n0.962991 0.243273 0.672217 O\n0.523859 0.026756 0.744516 O\n0.451779 0.682400 0.400272 O\n0.507237 0.086092 0.564877 O\n0.478837 0.564310 0.335601 O\n0.486264 0.746291 0.219401 O\n0.991646 0.988575 0.094756 O\n0.003668 0.334510 0.422530 O\n0.992609 0.436664 0.239809 O\n0.979414 0.253994 0.320159 O\n0.971167 0.658497 0.095587 O\n0.088813 0.079618 0.260996 O\n0.500801 0.341077 0.082746 O\n0.515794 0.221968 0.018593 O\n",
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{
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"structure_string": "Sr2 In4 Pd2\n1.0\n2.303405 -5.484818 0.000000\n2.303405 5.484818 0.000000\n0.000000 0.000000 8.018383\nSr In Pd\n2 4 2\ndirect\n0.939248 0.060752 0.750000 Sr\n0.060752 0.939248 0.250000 Sr\n0.651617 0.348383 0.945627 In\n0.348383 0.651617 0.054373 In\n0.348383 0.651617 0.445627 In\n0.651617 0.348383 0.554373 In\n0.219965 0.780035 0.750000 Pd\n0.780035 0.219965 0.250000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"In",
"Pd"
],
"chemical_system": "In-Pd-Sr",
"density": 6.94486227651549,
"density_atomic": 0.039485775170123805,
"volume": 202.60460800204967,
"volume_molar": 15.251418350162071,
"formula_full": "Sr2 In4 Pd2",
"formula_reduced": "SrIn2Pd",
"formula_anonymous": "ABC2",
"energy": -29.51980867,
"energy_per_atom": -3.68997608375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.51980867,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0008238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.606000Z",
"spacegroup": 63
},
{
"id": "mp-975564",
"created_at": "2022-09-04T14:41:54.396356Z",
"structure_string": "Pu1 B1 O3\n1.0\n3.562941 0.000000 0.000000\n0.000000 3.562941 0.000000\n0.000000 0.000000 3.562941\nPu B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-O-Pu",
"density": 11.117119422654332,
"density_atomic": 0.11054627473684817,
"volume": 45.229927574695196,
"volume_molar": 5.4476198083883975,
"formula_full": "Pu1 B1 O3",
"formula_reduced": "PuBO3",
"formula_anonymous": "ABC3",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -45.52445283,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.96611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.969000Z",
"spacegroup": 221
},
{
"id": "mp-771360",
"created_at": "2022-09-04T14:41:53.562416Z",
"structure_string": "Li6 Mn1 Sn3 P6 O24\n1.0\n8.606859 0.000000 0.000000\n3.751213 7.783512 0.000000\n3.731719 2.392523 7.433158\nLi Mn Sn P O\n6 1 3 6 24\ndirect\n0.978451 0.018990 0.014603 Li\n0.252747 0.628523 0.844485 Li\n0.523837 0.477824 0.478762 Li\n0.778405 0.319066 0.141256 Li\n0.309587 0.136425 0.780525 Li\n0.141142 0.779849 0.314098 Li\n0.160668 0.162095 0.159579 Mn\n0.853514 0.856079 0.851829 Sn\n0.640723 0.645695 0.637526 Sn\n0.336137 0.337298 0.338989 Sn\n0.925657 0.582222 0.254104 P\n0.583031 0.254644 0.928734 P\n0.251753 0.933633 0.576168 P\n0.756950 0.041278 0.445937 P\n0.440310 0.755408 0.033984 P\n0.045578 0.450919 0.758629 P\n0.878512 0.512309 0.696984 O\n0.680091 0.891250 0.484466 O\n0.900827 0.761855 0.094044 O\n0.454197 0.684560 0.887675 O\n0.737070 0.582600 0.401525 O\n0.986894 0.415651 0.195874 O\n0.762390 0.097670 0.896585 O\n0.575741 0.407484 0.742281 O\n0.394614 0.739078 0.586425 O\n0.829065 0.990702 0.601993 O\n0.914281 0.049108 0.266415 O\n0.614221 0.806821 0.966990 O\n0.412618 0.200923 0.990049 O\n0.101084 0.896648 0.762211 O\n0.194885 0.990673 0.410583 O\n0.614734 0.231755 0.423765 O\n0.420878 0.615721 0.224346 O\n0.268906 0.922317 0.043268 O\n0.031518 0.605989 0.816528 O\n0.230461 0.414895 0.613082 O\n0.598532 0.318708 0.059413 O\n0.043438 0.274259 0.919467 O\n0.318216 0.065393 0.586594 O\n0.058339 0.592690 0.321230 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Mn",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Sn",
"density": 3.409861135852173,
"density_atomic": 0.08032788631259656,
"volume": 497.9590754366386,
"volume_molar": 7.49694911249724,
"formula_full": "Li6 Mn1 Sn3 P6 O24",
"formula_reduced": "Li6MnSn3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -284.57395315,
"energy_per_atom": -7.114348828750001,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -266.41795315,
"band_gap": 2.3216,
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"updated_at": "2021-11-28T01:35:30.296000Z",
"spacegroup": 1
}
]
}