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{
"id": "mp-1210740",
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"structure_string": "Na4 Zn2 H8 S4 O16\n1.0\n5.299575 0.000000 -1.507746\n0.000000 8.305645 0.000000\n-0.950747 0.000000 11.166028\nNa Zn H S O\n4 2 8 4 16\ndirect\n0.166704 0.030919 0.376903 Na\n0.833296 0.969081 0.623097 Na\n0.833296 0.530919 0.123097 Na\n0.166704 0.469081 0.876903 Na\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.269312 0.606840 0.423539 H\n0.730688 0.393160 0.576461 H\n0.730688 0.106840 0.076461 H\n0.269312 0.893160 0.923539 H\n0.256214 0.831304 0.970870 H\n0.743786 0.168696 0.029130 H\n0.743786 0.331304 0.529130 H\n0.256214 0.668696 0.470870 H\n0.337817 0.275379 0.165213 S\n0.662183 0.724621 0.834787 S\n0.662183 0.775379 0.334787 S\n0.337817 0.224621 0.665213 S\n0.276908 0.248818 0.281101 O\n0.723092 0.751182 0.718899 O\n0.723092 0.748818 0.218899 O\n0.276908 0.251182 0.781101 O\n0.608830 0.322235 0.191572 O\n0.391170 0.677765 0.808428 O\n0.391170 0.822235 0.308428 O\n0.608830 0.177765 0.691572 O\n0.301152 0.111716 0.091014 O\n0.698848 0.888284 0.908986 O\n0.698848 0.611716 0.408986 O\n0.301152 0.388284 0.591014 O\n0.155559 0.391906 0.077777 O\n0.844441 0.608094 0.922223 O\n0.844441 0.891906 0.422223 O\n0.155559 0.108094 0.577777 O\n",
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"spacegroup": 14
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{
"id": "mp-1344636",
"created_at": "2022-09-04T14:47:22.601198Z",
"structure_string": "Mg4 Co2 Sb2 O12\n1.0\n7.547232 0.000000 0.000000\n0.000000 5.205254 0.000000\n0.000000 0.070877 5.379312\nMg Co Sb O\n4 2 2 12\ndirect\n0.750000 0.478580 0.569987 Mg\n0.250000 0.521420 0.430013 Mg\n0.750000 0.985765 0.036281 Mg\n0.250000 0.014235 0.963719 Mg\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.432780 0.679830 0.676361 O\n0.068661 0.828976 0.185298 O\n0.932780 0.320170 0.323639 O\n0.568661 0.171024 0.814702 O\n0.431339 0.828976 0.185298 O\n0.931339 0.171024 0.814702 O\n0.250000 0.140627 0.573235 O\n0.067220 0.679830 0.676361 O\n0.750000 0.614139 0.930569 O\n0.567220 0.320170 0.323639 O\n0.750000 0.859373 0.426765 O\n0.250000 0.385861 0.069431 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Mg4 Co2 Sb2 O12",
"formula_reduced": "Mg2CoSbO6",
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"spacegroup": 11
},
{
"id": "mp-1347575",
"created_at": "2022-09-04T14:47:22.603190Z",
"structure_string": "Ca4 Y2 Bi2 O10\n1.0\n3.028702 8.402061 0.000000\n-3.028702 8.402061 0.000000\n0.000000 2.146775 5.708686\nCa Y Bi O\n4 2 2 10\ndirect\n0.376122 0.869776 0.083512 Ca\n0.122769 0.615845 0.337034 Ca\n0.615845 0.122769 0.837034 Ca\n0.869776 0.376122 0.583512 Ca\n0.726316 0.262718 0.190062 Y\n0.262718 0.726316 0.690062 Y\n0.497256 0.997616 0.502481 Bi\n0.997616 0.497256 0.002481 Bi\n0.602776 0.393125 0.830368 O\n0.393125 0.602776 0.330368 O\n0.199323 0.000761 0.747879 O\n0.792712 0.988775 0.457163 O\n0.000761 0.199323 0.247879 O\n0.988775 0.792712 0.957163 O\n0.262086 0.355144 0.687332 O\n0.728305 0.649865 0.808261 O\n0.649865 0.728305 0.308261 O\n0.355144 0.262086 0.187332 O\n",
"nsites": 18,
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"elements": [
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"density": 5.235682013034094,
"density_atomic": 0.061953233617400294,
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"volume_molar": 9.720462368744885,
"formula_full": "Ca4 Y2 Bi2 O10",
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"spacegroup": 9
},
{
"id": "mp-1206872",
"created_at": "2022-09-04T14:47:22.607097Z",
"structure_string": "Ho2 Se2 I2\n1.0\n10.560054 0.000000 0.000000\n0.000000 14.255980 0.000000\n0.000000 0.000000 42.052962\nHo Se I\n2 2 2\ndirect\n0.500000 0.500000 0.114557 Ho\n0.500000 0.500000 0.885443 Ho\n0.500000 0.500000 0.670395 Se\n0.500000 0.500000 0.329605 Se\n0.500000 0.500000 0.049182 I\n0.500000 0.500000 0.950818 I\n",
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],
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"density": 0.19451491567637336,
"density_atomic": 0.0009477448719229258,
"volume": 6330.817689180747,
"volume_molar": 635.4179208357398,
"formula_full": "Ho2 Se2 I2",
"formula_reduced": "HoSeI",
"formula_anonymous": "ABC",
"energy": -13.01343259,
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"updated_at": "2021-11-28T01:38:03.337000Z",
"spacegroup": 47
},
{
"id": "mp-1218281",
"created_at": "2022-09-04T14:47:22.618499Z",
"structure_string": "Sr1 Eu1 Ni1 O4\n1.0\n-1.915156 1.915156 6.140341\n1.915156 -1.915156 6.140341\n1.915156 1.915156 -6.140341\nSr Eu Ni O\n1 1 1 4\ndirect\n0.642255 0.642255 0.000000 Sr\n0.360509 0.360509 0.000000 Eu\n0.001744 0.001744 0.000000 Ni\n0.992998 0.492998 0.500000 O\n0.492998 0.992998 0.500000 O\n0.839450 0.839450 0.000000 O\n0.170046 0.170046 0.000000 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Eu-Ni-O-Sr",
"density": 6.677696404124528,
"density_atomic": 0.07770290359107475,
"volume": 90.08672361638808,
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"formula_full": "Sr1 Eu1 Ni1 O4",
"formula_reduced": "SrEuNiO4",
"formula_anonymous": "ABCD4",
"energy": -54.17987584,
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"spacegroup": 107
},
{
"id": "mp-781617",
"created_at": "2022-09-04T14:47:22.677239Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.942569 0.000000 0.000000\n-1.788720 8.096111 0.000000\n-2.002280 -3.949593 7.912770\nLi Mn B O\n5 6 6 18\ndirect\n0.070290 0.388981 0.227291 Li\n0.407743 0.728321 0.892543 Li\n0.594248 0.273085 0.103446 Li\n0.921740 0.613090 0.771301 Li\n0.716578 0.058250 0.562867 Li\n0.218893 0.977940 0.770163 Mn\n0.122086 0.369311 0.889874 Mn\n0.441360 0.688619 0.538576 Mn\n0.526146 0.288285 0.447258 Mn\n0.895733 0.651470 0.133970 Mn\n0.789650 0.030808 0.215790 Mn\n0.099882 0.369516 0.552027 B\n0.222538 0.964175 0.105407 B\n0.451161 0.704364 0.222543 B\n0.565649 0.308925 0.793675 B\n0.780689 0.036424 0.879384 B\n0.884527 0.616094 0.449013 B\n0.157492 0.856835 0.933401 O\n0.118742 0.747780 0.541304 O\n0.079306 0.923377 0.196057 O\n0.178041 0.482162 0.722539 O\n0.237175 0.407575 0.452958 O\n0.231116 0.557743 0.147675 O\n0.568606 0.882485 0.796904 O\n0.428972 0.262223 0.889090 O\n0.549212 0.806687 0.395410 O\n0.489594 0.197895 0.624328 O\n0.573563 0.747687 0.120161 O\n0.441775 0.113463 0.192263 O\n0.780687 0.460820 0.876212 O\n0.732216 0.583803 0.542186 O\n0.814966 0.512298 0.278719 O\n0.914388 0.083274 0.783365 O\n0.879601 0.223715 0.469317 O\n0.850573 0.148944 0.050563 O\n",
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"elements": [
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],
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"volume": 380.6968025549979,
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"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -280.60178475000004,
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"spacegroup": 1
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{
"id": "mp-758997",
"created_at": "2022-09-04T14:47:22.699595Z",
"structure_string": "Li3 Cu3 C3 O9\n1.0\n4.148487 -7.185391 0.000000\n4.148487 7.185391 0.000000\n0.000000 0.000000 3.054282\nLi Cu C O\n3 3 3 9\ndirect\n0.994519 0.631993 0.500000 Li\n0.637474 0.005481 0.500000 Li\n0.368007 0.362526 0.500000 Li\n0.687397 0.688320 0.000000 Cu\n0.000922 0.312603 0.000000 Cu\n0.311680 0.999078 0.000000 Cu\n0.000000 0.000000 0.500000 C\n0.666667 0.333333 0.000000 C\n0.333333 0.666667 0.000000 C\n0.722168 0.211704 0.000000 O\n0.818407 0.909371 0.500000 O\n0.090963 0.181593 0.500000 O\n0.788296 0.510464 0.000000 O\n0.090629 0.909037 0.500000 O\n0.489536 0.277832 0.000000 O\n0.154282 0.596550 0.000000 O\n0.442267 0.845718 0.000000 O\n0.403450 0.557733 0.000000 O\n",
"nsites": 18,
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"density": 3.5701622339285195,
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"volume": 182.08713703972157,
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"formula_full": "Li3 Cu3 C3 O9",
"formula_reduced": "LiCuCO3",
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"energy": -119.67722286,
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{
"id": "mp-1099228",
"created_at": "2022-09-04T14:47:22.618784Z",
"structure_string": "Rb1 Hf1 Mg14 O15\n1.0\n4.177647 0.000000 0.000000\n0.000000 8.417795 0.000000\n0.000000 0.000000 10.789614\nRb Hf Mg O\n1 1 14 15\ndirect\n0.000000 0.000000 0.936440 Rb\n0.000000 0.500000 0.989857 Hf\n0.000000 0.000000 0.474048 Mg\n0.000000 0.500000 0.460451 Mg\n0.500000 0.766497 0.077392 Mg\n0.500000 0.233503 0.077392 Mg\n0.500000 0.744417 0.481560 Mg\n0.500000 0.255583 0.481560 Mg\n0.500000 0.000000 0.672275 Mg\n0.500000 0.500000 0.724159 Mg\n0.500000 0.000000 0.268317 Mg\n0.500000 0.500000 0.270857 Mg\n0.000000 0.747749 0.684098 Mg\n0.000000 0.252251 0.684098 Mg\n0.000000 0.753150 0.266452 Mg\n0.000000 0.246850 0.266452 Mg\n0.000000 0.500000 0.792900 O\n0.000000 0.000000 0.289543 O\n0.000000 0.500000 0.274188 O\n0.500000 0.741471 0.684482 O\n0.500000 0.258529 0.684482 O\n0.500000 0.746066 0.269689 O\n0.500000 0.253934 0.269689 O\n0.500000 0.000000 0.079321 O\n0.500000 0.500000 0.034410 O\n0.500000 0.000000 0.481746 O\n0.500000 0.500000 0.476323 O\n0.000000 0.718853 0.063394 O\n0.000000 0.281147 0.063394 O\n0.000000 0.742991 0.485517 O\n0.000000 0.257009 0.485517 O\n",
"nsites": 31,
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"volume": 379.4337810477114,
"volume_molar": 7.370979479252705,
"formula_full": "Rb1 Hf1 Mg14 O15",
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"formula_anonymous": "ABC14D15",
"energy": -192.02053122,
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{
"id": "mp-1181907",
"created_at": "2022-09-04T14:47:22.625155Z",
"structure_string": "Co2 Br4 O12\n1.0\n5.452123 0.000000 0.000000\n0.000000 8.329938 0.000000\n0.000000 2.985649 10.863326\nCo Br O\n2 4 12\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.750000 0.734248 0.895208 Br\n0.250000 0.265752 0.104792 Br\n0.750000 0.624212 0.445771 Br\n0.250000 0.375788 0.554229 Br\n0.750000 0.330606 0.847125 O\n0.250000 0.669394 0.152875 O\n0.750000 0.442753 0.101413 O\n0.250000 0.557247 0.898587 O\n0.750000 0.176567 0.876488 O\n0.250000 0.823433 0.123512 O\n0.750000 0.232505 0.364778 O\n0.250000 0.767495 0.635222 O\n0.750000 0.457810 0.575869 O\n0.250000 0.542190 0.424131 O\n0.750000 0.103056 0.449115 O\n0.250000 0.896944 0.550885 O\n",
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"volume": 493.3671467295949,
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"formula_full": "Co2 Br4 O12",
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{
"id": "mp-1027524",
"created_at": "2022-09-04T14:47:22.627381Z",
"structure_string": "Mo3 W1 Se4 S4\n1.0\n1.626381 -2.816974 0.000000\n1.626381 2.816974 0.000000\n0.000000 0.000000 36.862336\nMo W Se S\n3 1 4 4\ndirect\n0.000000 0.000000 0.093909 Mo\n0.333333 0.666667 0.281788 Mo\n0.333333 0.666667 0.657552 Mo\n0.000000 0.000000 0.469668 W\n0.000000 0.000000 0.327860 Se\n0.000000 0.000000 0.703645 Se\n0.000000 0.000000 0.235699 Se\n0.000000 0.000000 0.611462 Se\n0.333333 0.666667 0.051990 S\n0.333333 0.666667 0.427634 S\n0.333333 0.666667 0.135841 S\n0.333333 0.666667 0.511701 S\n",
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{
"id": "mp-1520991",
"created_at": "2022-09-04T14:47:22.629690Z",
"structure_string": "Ba1 Sr1 Pr1 V1 O6\n1.0\n0.000000 -4.239974 -4.239974\n4.239974 0.000000 -4.239974\n4.239974 -4.239974 0.000000\nBa Sr Pr V O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 V\n0.725297 0.274703 0.274703 O\n0.274703 0.725297 0.725297 O\n0.725297 0.274703 0.725297 O\n0.274703 0.725297 0.274703 O\n0.725297 0.725297 0.274703 O\n0.274703 0.274703 0.725297 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"V",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-V",
"density": 5.585617966727321,
"density_atomic": 0.06559646320688803,
"volume": 152.44724351159743,
"volume_molar": 9.180587589008365,
"formula_full": "Ba1 Sr1 Pr1 V1 O6",
"formula_reduced": "BaSrPrVO6",
"formula_anonymous": "ABCDE6",
"energy": -77.46359422,
"energy_per_atom": -7.746359422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.64159422,
"band_gap": 1.6564,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.159000Z",
"spacegroup": 216
},
{
"id": "mp-1028405",
"created_at": "2022-09-04T14:47:22.641508Z",
"structure_string": "Mg14 Co1 C1\n1.0\n3.835143 -4.952745 0.000000\n3.835143 4.952745 0.000000\n0.000000 0.000000 8.729846\nMg Co C\n14 1 1\ndirect\n0.863490 0.136510 0.000000 Mg\n0.321876 0.678124 0.000000 Mg\n0.343963 0.053001 0.500000 Mg\n0.391024 0.202616 0.000000 Mg\n0.946999 0.656037 0.500000 Mg\n0.797384 0.608976 0.000000 Mg\n0.200789 0.413849 0.325489 Mg\n0.200789 0.413849 0.674511 Mg\n0.586151 0.799211 0.325489 Mg\n0.586151 0.799211 0.674511 Mg\n0.696090 0.303910 0.289914 Mg\n0.696090 0.303910 0.710086 Mg\n0.078698 0.921302 0.235889 Mg\n0.078698 0.921302 0.764111 Mg\n0.901188 0.098812 0.500000 Co\n0.310628 0.689372 0.500000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Co",
"C"
],
"chemical_system": "C-Co-Mg",
"density": 2.0589830440159096,
"density_atomic": 0.04824539586261629,
"volume": 331.6378633426833,
"volume_molar": 12.482311839970519,
"formula_full": "Mg14 Co1 C1",
"formula_reduced": "Mg14CoC",
"formula_anonymous": "ABC14",
"energy": -35.62129922,
"energy_per_atom": -2.22633120125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.62129922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6186305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.510000Z",
"spacegroup": 38
}
]
}