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{
"id": "mp-1228580",
"created_at": "2022-09-04T14:45:08.723554Z",
"structure_string": "Ba2 As6 O11\n1.0\n5.352187 0.000000 0.000000\n0.737117 7.292712 0.000000\n0.643234 3.237923 8.988137\nBa As O\n2 6 11\ndirect\n0.217745 0.311427 0.416170 Ba\n0.742467 0.698522 0.562930 Ba\n0.736807 0.127631 0.186281 As\n0.260496 0.884207 0.820466 As\n0.801709 0.594923 0.117706 As\n0.195062 0.420434 0.908338 As\n0.254134 0.857663 0.273607 As\n0.736595 0.136731 0.739227 As\n0.989563 0.024288 0.320163 O\n0.005012 0.976211 0.689760 O\n0.909255 0.455874 0.830463 O\n0.116807 0.482210 0.081342 O\n0.671579 0.352378 0.228189 O\n0.338741 0.655606 0.791909 O\n0.275476 0.677568 0.445568 O\n0.749024 0.325238 0.572932 O\n0.489655 0.015210 0.318008 O\n0.492656 0.008454 0.679028 O\n0.890417 0.647726 0.269015 O\n",
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{
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"elements": [
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"formula_full": "Cu15 Sn12",
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"energy": -109.75778584,
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"spacegroup": 5
},
{
"id": "mp-1039435",
"created_at": "2022-09-04T14:45:08.724616Z",
"structure_string": "Ce5 Mg1\n1.0\n1.600428 -2.772022 0.000000\n1.600428 2.772022 0.000000\n0.000000 0.000000 17.657273\nCe Mg\n5 1\ndirect\n0.000000 0.000000 0.832860 Ce\n0.666667 0.333333 0.664818 Ce\n0.000000 0.000000 0.500000 Ce\n0.666667 0.333333 0.335182 Ce\n0.000000 0.000000 0.167140 Ce\n0.666667 0.333333 0.000000 Mg\n",
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"formula_full": "Ce5 Mg1",
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"formula_anonymous": "AB5",
"energy": -30.80686215,
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"updated_at": "2021-11-28T01:36:49.226000Z",
"spacegroup": 187
},
{
"id": "mp-1104227",
"created_at": "2022-09-04T14:45:08.724717Z",
"structure_string": "Fe2 Se2 O10\n1.0\n3.193109 4.207803 -1.481587\n3.193109 -4.207803 -1.481587\n-6.441303 0.000000 -4.058565\nFe Se O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.081457 0.418543 0.250000 Se\n0.918543 0.581457 0.750000 Se\n0.212783 0.321439 0.080064 O\n0.178561 0.287217 0.419936 O\n0.787217 0.678561 0.919936 O\n0.821439 0.712783 0.580064 O\n0.199948 0.767448 0.381291 O\n0.732552 0.300052 0.118709 O\n0.800052 0.232552 0.618709 O\n0.267448 0.699948 0.881291 O\n0.680648 0.819352 0.250000 O\n0.319352 0.180648 0.750000 O\n",
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"formula_full": "Fe2 Se2 O10",
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},
{
"id": "mp-19048",
"created_at": "2022-09-04T14:45:08.729961Z",
"structure_string": "Ba2 W2 O8\n1.0\n-2.871714 2.871714 6.437855\n2.871714 -2.871714 6.437855\n2.871714 2.871714 -6.437855\nBa W O\n2 2 8\ndirect\n0.125000 0.375000 0.750000 Ba\n0.875000 0.625000 0.250000 Ba\n0.625000 0.875000 0.750000 W\n0.375000 0.125000 0.250000 W\n0.685480 0.329788 0.607783 O\n0.829788 0.722004 0.644308 O\n0.577696 0.185480 0.855692 O\n0.222004 0.077696 0.892217 O\n0.777996 0.922304 0.107783 O\n0.422304 0.814520 0.144308 O\n0.170212 0.277996 0.355692 O\n0.314520 0.670212 0.392217 O\n",
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"density": 6.023402778258418,
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"volume": 212.36529879088982,
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"formula_full": "Ba2 W2 O8",
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"formula_anonymous": "ABC4",
"energy": -102.08572544,
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{
"id": "mp-561158",
"created_at": "2022-09-04T14:45:08.735227Z",
"structure_string": "Na8 Zr2 Mo8 O32\n1.0\n-5.620523 5.620523 5.939323\n5.620523 -5.620523 5.939323\n5.620523 5.620523 -5.939323\nNa Zr Mo O\n8 2 8 32\ndirect\n0.506251 0.393082 0.340453 Na\n0.052629 0.165798 0.659547 Na\n0.915798 0.756251 0.613169 Na\n0.834202 0.493749 0.886831 Na\n0.243749 0.856918 0.159547 Na\n0.143082 0.302629 0.386831 Na\n0.606918 0.947371 0.113169 Na\n0.697371 0.084202 0.840453 Na\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.165977 0.429946 0.093254 Mo\n0.413308 0.177278 0.593254 Mo\n0.584023 0.820054 0.406746 Mo\n0.822722 0.415977 0.236030 Mo\n0.336692 0.072722 0.906746 Mo\n0.927278 0.834023 0.263970 Mo\n0.179946 0.586692 0.763970 Mo\n0.570054 0.663308 0.736030 Mo\n0.800097 0.924118 0.536439 O\n0.734566 0.484317 0.089802 O\n0.355485 0.605236 0.589802 O\n0.013658 0.050097 0.375979 O\n0.074286 0.379767 0.602678 O\n0.508006 0.840288 0.552760 O\n0.044754 0.491994 0.332282 O\n0.675714 0.870233 0.897322 O\n0.287528 0.955246 0.447240 O\n0.241994 0.409712 0.947240 O\n0.777089 0.471608 0.397322 O\n0.129767 0.027089 0.805481 O\n0.620233 0.222911 0.694519 O\n0.394764 0.984566 0.750250 O\n0.736342 0.199903 0.124021 O\n0.362321 0.986342 0.036439 O\n0.515683 0.605485 0.250250 O\n0.972911 0.778392 0.102678 O\n0.387679 0.263658 0.463561 O\n0.355236 0.265434 0.749750 O\n0.705246 0.758006 0.167718 O\n0.949903 0.325882 0.963561 O\n0.462472 0.294754 0.052760 O\n0.075882 0.612321 0.875979 O\n0.674118 0.637679 0.624021 O\n0.015434 0.765683 0.410198 O\n0.394515 0.644764 0.910198 O\n0.159712 0.712472 0.667718 O\n0.221608 0.324286 0.194519 O\n0.528392 0.925714 0.305481 O\n0.234317 0.644515 0.249750 O\n0.590288 0.537528 0.832282 O\n",
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],
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"formula_full": "Na8 Zr2 Mo8 O32",
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{
"id": "mp-1216846",
"created_at": "2022-09-04T14:45:08.741071Z",
"structure_string": "U2 Fe1 Si3\n1.0\n3.691390 0.000000 0.000000\n0.000000 4.067546 0.000000\n0.000000 0.000000 6.938017\nU Fe Si\n2 1 3\ndirect\n0.000000 0.000000 0.010915 U\n0.000000 0.500000 0.491851 U\n0.500000 0.000000 0.330499 Fe\n0.500000 0.500000 0.833344 Si\n0.500000 0.500000 0.170311 Si\n0.500000 0.000000 0.663080 Si\n",
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{
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"created_at": "2022-09-04T14:45:08.748984Z",
"structure_string": "B1 Te2 As1\n1.0\n0.000000 3.480458 3.480458\n3.480458 0.000000 3.480458\n3.480458 3.480458 0.000000\nB Te As\n1 2 1\ndirect\n0.500000 0.500000 0.500000 B\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n0.000000 0.000000 0.000000 As\n",
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{
"id": "mp-774155",
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"structure_string": "Li8 Fe4 O12\n1.0\n5.084148 -0.003237 0.003848\n2.538068 4.405579 0.006192\n-0.830824 1.416481 9.617618\nLi Fe O\n8 4 12\ndirect\n0.979841 0.495190 0.000280 Li\n0.479841 0.995190 0.500274 Li\n0.742686 0.757628 0.250004 Li\n0.242690 0.257630 0.750003 Li\n0.659457 0.174847 0.000097 Li\n0.159446 0.674861 0.500087 Li\n0.832733 0.349323 0.499873 Li\n0.332733 0.849325 0.999881 Li\n0.575519 0.590199 0.750195 Fe\n0.408900 0.423610 0.250115 Fe\n0.075510 0.090194 0.250195 Fe\n0.908904 0.923614 0.750115 Fe\n0.130637 0.353574 0.365982 O\n0.630646 0.853572 0.865981 O\n0.338925 0.145331 0.134246 O\n0.838923 0.645340 0.634249 O\n0.798607 0.067931 0.364514 O\n0.298606 0.567936 0.864519 O\n0.053212 0.813228 0.135691 O\n0.553218 0.313231 0.635692 O\n0.724614 0.427863 0.138857 O\n0.224618 0.927866 0.638853 O\n0.413390 0.739125 0.361493 O\n0.913391 0.239129 0.861499 O\n",
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{
"id": "mp-556842",
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"structure_string": "Cu1 H12 N10 O8\n1.0\n6.695861 0.000000 0.000000\n-3.195705 6.779779 0.000000\n-2.726649 -2.304481 6.749343\nCu H N O\n1 12 10 8\ndirect\n0.000000 0.500000 0.000000 Cu\n0.954294 0.202882 0.741738 H\n0.729238 0.227918 0.115158 H\n0.978198 0.708713 0.761886 H\n0.843414 0.116006 0.013824 H\n0.165188 0.428927 0.749819 H\n0.045706 0.797118 0.258262 H\n0.021802 0.291287 0.238114 H\n0.270762 0.772082 0.884842 H\n0.834812 0.571073 0.250181 H\n0.235422 0.328882 0.929172 H\n0.156586 0.883994 0.986176 H\n0.764578 0.671118 0.070828 H\n0.098710 0.349019 0.834969 N\n0.404720 0.185833 0.597457 N\n0.901290 0.650981 0.165031 N\n0.885317 0.255156 0.100349 N\n0.335543 0.128515 0.395160 N\n0.664457 0.871485 0.604840 N\n0.595280 0.814167 0.402543 N\n0.114683 0.744844 0.899651 N\n0.500340 0.744310 0.662281 N\n0.499660 0.255690 0.337719 N\n0.412510 0.205062 0.150452 O\n0.716382 0.397456 0.449745 O\n0.447023 0.632159 0.287168 O\n0.552977 0.367841 0.712832 O\n0.283618 0.602544 0.550255 O\n0.710610 0.962287 0.352721 O\n0.587490 0.794938 0.849548 O\n0.289390 0.037713 0.647279 O\n",
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{
"id": "mp-1404190",
"created_at": "2022-09-04T14:45:08.761520Z",
"structure_string": "Mg2 Sb2 F10\n1.0\n3.314858 4.613100 0.000000\n-3.314858 4.613100 0.000000\n0.000000 3.803200 7.350902\nMg Sb F\n2 2 10\ndirect\n0.512311 0.487689 0.750000 Mg\n0.487689 0.512311 0.250000 Mg\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.164032 0.835968 0.250000 F\n0.835968 0.164032 0.750000 F\n0.235907 0.287430 0.362185 F\n0.712570 0.764093 0.137815 F\n0.700624 0.326701 0.067460 F\n0.673299 0.299376 0.432540 F\n0.299376 0.673299 0.932540 F\n0.326701 0.700624 0.567460 F\n0.287430 0.235907 0.862185 F\n0.764093 0.712570 0.637815 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"F"
],
"chemical_system": "F-Mg-Sb",
"density": 3.560987445998336,
"density_atomic": 0.06227297427536402,
"volume": 224.8166265207374,
"volume_molar": 9.670552643544498,
"formula_full": "Mg2 Sb2 F10",
"formula_reduced": "MgSbF5",
"formula_anonymous": "ABC5",
"energy": -73.29413476,
"energy_per_atom": -5.23529534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.67413476,
"band_gap": 3.2453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.046000Z",
"spacegroup": 15
},
{
"id": "mp-505306",
"created_at": "2022-09-04T14:45:08.765146Z",
"structure_string": "Eu4 Sn4 O14\n1.0\n0.000000 5.328644 5.328644\n5.328644 0.000000 5.328644\n5.328644 5.328644 0.000000\nEu Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Eu\n0.625000 0.125000 0.125000 Eu\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.125000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.959428 0.540572 0.959428 O\n0.709428 0.290572 0.290572 O\n0.290572 0.709428 0.709428 O\n0.709428 0.290572 0.709428 O\n0.290572 0.290572 0.709428 O\n0.709428 0.709428 0.290572 O\n0.959428 0.959428 0.540572 O\n0.540572 0.959428 0.959428 O\n0.959428 0.540572 0.540572 O\n0.540572 0.540572 0.959428 O\n0.290572 0.709428 0.290572 O\n0.540572 0.959428 0.540572 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Sn",
"O"
],
"chemical_system": "Eu-O-Sn",
"density": 7.170356554169856,
"density_atomic": 0.07270136508814198,
"volume": 302.6077979873906,
"volume_molar": 8.283394338880505,
"formula_full": "Eu4 Sn4 O14",
"formula_reduced": "Eu2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -185.21292734,
"energy_per_atom": -8.418769424545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.59492734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9994974,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.500000Z",
"spacegroup": 227
}
]
}