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{
"id": "mp-1208071",
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"structure_string": "Zn4 S4 O44\n1.0\n7.178417 0.000000 0.000000\n0.000000 11.190517 0.000000\n0.000000 0.000000 13.087505\nZn S O\n4 4 44\ndirect\n0.086429 0.058521 0.127569 Zn\n0.413571 0.941479 0.627569 Zn\n0.913571 0.558521 0.372431 Zn\n0.586429 0.441479 0.872431 Zn\n0.576549 0.265542 0.326249 S\n0.923451 0.734458 0.826249 S\n0.423451 0.765542 0.173751 S\n0.076549 0.234458 0.673751 S\n0.073997 0.436015 0.029134 O\n0.426003 0.563985 0.529134 O\n0.926003 0.936015 0.470866 O\n0.573997 0.063985 0.970866 O\n0.240958 0.464249 0.299066 O\n0.259042 0.535751 0.799066 O\n0.759042 0.964249 0.200934 O\n0.740958 0.035751 0.700934 O\n0.462519 0.148442 0.997880 O\n0.037481 0.851558 0.497880 O\n0.537481 0.648442 0.502120 O\n0.962519 0.351558 0.002120 O\n0.428947 0.069346 0.543926 O\n0.071053 0.930654 0.043926 O\n0.571053 0.569346 0.956074 O\n0.928947 0.430654 0.456074 O\n0.502854 0.146277 0.328758 O\n0.997146 0.853723 0.828758 O\n0.497146 0.646277 0.171242 O\n0.002854 0.353723 0.671242 O\n0.647973 0.313726 0.232257 O\n0.852027 0.686274 0.732257 O\n0.352027 0.813726 0.267743 O\n0.147973 0.186274 0.767743 O\n0.243851 0.407580 0.049349 O\n0.256149 0.592420 0.549349 O\n0.756149 0.907580 0.450651 O\n0.743851 0.092420 0.950651 O\n0.025166 0.215872 0.140683 O\n0.474834 0.784128 0.640683 O\n0.974834 0.715872 0.359317 O\n0.525166 0.284128 0.859317 O\n0.085740 0.164275 0.581791 O\n0.414260 0.835725 0.081791 O\n0.914260 0.664275 0.918209 O\n0.585740 0.335725 0.418209 O\n0.148615 0.024835 0.263912 O\n0.351385 0.975165 0.763912 O\n0.851385 0.524835 0.236088 O\n0.648615 0.475165 0.736088 O\n0.241202 0.354236 0.291959 O\n0.258798 0.645764 0.791959 O\n0.758798 0.854236 0.208041 O\n0.741202 0.145764 0.708041 O\n",
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"spacegroup": 19
},
{
"id": "mp-1223895",
"created_at": "2022-09-04T14:47:09.508798Z",
"structure_string": "Ho1 Sc1 B8 Rh8\n1.0\n5.330797 0.000000 0.000000\n0.000000 5.330797 0.000000\n0.000000 0.000000 7.411042\nHo Sc B Rh\n1 1 8 8\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Sc\n0.331389 0.000000 0.149978 B\n0.668611 0.000000 0.149978 B\n0.500000 0.829793 0.649398 B\n0.500000 0.170207 0.649398 B\n0.170207 0.500000 0.350602 B\n0.829793 0.500000 0.350602 B\n0.000000 0.668611 0.850022 B\n0.000000 0.331389 0.850022 B\n0.752380 0.000000 0.851029 Rh\n0.247620 0.000000 0.851029 Rh\n0.500000 0.250142 0.356497 Rh\n0.500000 0.749858 0.356497 Rh\n0.749858 0.500000 0.643503 Rh\n0.250142 0.500000 0.643503 Rh\n0.000000 0.247620 0.148971 Rh\n0.000000 0.752380 0.148971 Rh\n",
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"density": 8.827861189203322,
"density_atomic": 0.08546906270555575,
"volume": 210.6025201424134,
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"formula_full": "Ho1 Sc1 B8 Rh8",
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"spacegroup": 115
},
{
"id": "mp-1235071",
"created_at": "2022-09-04T14:47:09.279404Z",
"structure_string": "Li1 Cu1 P4 Ru2 O14\n1.0\n4.906548 -0.005662 0.164899\n-2.098450 -6.479895 0.234291\n0.019426 0.079705 -8.404918\nLi Cu P Ru O\n1 1 4 2 14\ndirect\n0.428991 0.532874 0.061611 Li\n0.009200 0.999568 0.507717 Cu\n0.385170 0.759036 0.802705 P\n0.604359 0.238784 0.198782 P\n0.032057 0.657964 0.272184 P\n0.963014 0.344389 0.729683 P\n0.498726 0.498892 0.500293 Ru\n0.995799 0.000440 0.998722 Ru\n0.141168 0.831870 0.162418 O\n0.850022 0.165499 0.834320 O\n0.478616 0.757868 0.631170 O\n0.514754 0.237222 0.371574 O\n0.197187 0.521251 0.840862 O\n0.788793 0.481168 0.166708 O\n0.195398 0.898733 0.819811 O\n0.794569 0.101618 0.177356 O\n0.271413 0.563867 0.309301 O\n0.733443 0.439215 0.681264 O\n0.616466 0.778622 0.937370 O\n0.367968 0.225942 0.068790 O\n0.131237 0.287020 0.586720 O\n0.876650 0.715195 0.418762 O\n",
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"formula_full": "Li1 Cu1 P4 Ru2 O14",
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{
"id": "mp-1221639",
"created_at": "2022-09-04T14:47:10.290020Z",
"structure_string": "Mn1 Ga1\n1.0\n1.373702 -2.379322 0.000000\n1.373702 2.379322 0.000000\n0.000000 0.000000 4.118838\nMn Ga\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.500000 Ga\n",
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"density": 7.688283748721617,
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"energy": -12.26193021,
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"spacegroup": 187
},
{
"id": "mp-571228",
"created_at": "2022-09-04T14:47:04.302407Z",
"structure_string": "Rb10 Sn2 P6 Se30\n1.0\n7.493304 0.000000 0.000000\n-3.607514 -11.468195 0.000000\n-3.424668 0.032251 -19.384988\nRb Sn P Se\n10 2 6 30\ndirect\n0.585971 0.648464 0.753708 Rb\n0.299516 0.135087 0.961374 Rb\n0.700484 0.864913 0.038626 Rb\n0.328831 0.143604 0.544977 Rb\n0.671169 0.856396 0.455023 Rb\n0.056539 0.596511 0.117145 Rb\n0.414029 0.351536 0.246292 Rb\n0.000216 0.385857 0.627620 Rb\n0.999784 0.614143 0.372380 Rb\n0.943461 0.403489 0.882855 Rb\n0.830059 0.098873 0.257922 Sn\n0.169941 0.901127 0.742078 Sn\n0.412834 0.260125 0.748893 P\n0.231681 0.775531 0.563201 P\n0.768319 0.224469 0.436799 P\n0.973887 0.229790 0.072768 P\n0.026113 0.770210 0.927232 P\n0.587166 0.739875 0.251107 P\n0.951361 0.682762 0.604543 Se\n0.142071 0.163310 0.359794 Se\n0.048639 0.317238 0.395457 Se\n0.588801 0.099744 0.352695 Se\n0.821210 0.131801 0.532332 Se\n0.125200 0.665341 0.770582 Se\n0.590430 0.643316 0.160874 Se\n0.411199 0.900256 0.647305 Se\n0.132342 0.127213 0.711385 Se\n0.867658 0.872787 0.288615 Se\n0.951258 0.895910 0.846800 Se\n0.048742 0.104090 0.153200 Se\n0.874800 0.334659 0.229418 Se\n0.809753 0.146953 0.975439 Se\n0.479554 0.624737 0.334590 Se\n0.673562 0.376505 0.447070 Se\n0.774134 0.627363 0.940289 Se\n0.624351 0.151159 0.763976 Se\n0.508320 0.005422 0.165480 Se\n0.190247 0.853047 0.024561 Se\n0.743816 0.291108 0.111189 Se\n0.178790 0.868199 0.467668 Se\n0.225866 0.372637 0.059711 Se\n0.326438 0.623495 0.552930 Se\n0.256184 0.708892 0.888811 Se\n0.409570 0.356684 0.839126 Se\n0.520446 0.375263 0.665410 Se\n0.491680 0.994578 0.834520 Se\n0.857929 0.836690 0.640206 Se\n0.375649 0.848841 0.236024 Se\n",
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"P",
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],
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"density": 3.635130519453603,
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"volume": 1665.8425751577802,
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"formula_full": "Rb10 Sn2 P6 Se30",
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"spacegroup": 2
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{
"id": "mp-1064484",
"created_at": "2022-09-04T14:47:03.213659Z",
"structure_string": "Na3 Cl1\n1.0\n3.565692 0.000000 0.000000\n0.000000 3.565692 0.000000\n0.000000 0.000000 9.351567\nNa Cl\n3 1\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.818020 Na\n0.500000 0.500000 0.181980 Na\n0.000000 0.000000 0.000000 Cl\n",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:47:03.396365Z",
"structure_string": "Eu2 Ga6 Co4\n1.0\n3.864305 -4.937206 0.000000\n3.864305 4.937206 0.000000\n0.000000 0.000000 5.277142\nEu Ga Co\n2 6 4\ndirect\n0.345181 0.345181 0.250000 Eu\n0.654819 0.654819 0.750000 Eu\n0.915527 0.527541 0.250000 Ga\n0.084473 0.472459 0.750000 Ga\n0.051520 0.051520 0.750000 Ga\n0.948480 0.948480 0.250000 Ga\n0.472459 0.084473 0.750000 Ga\n0.527541 0.915527 0.250000 Ga\n0.203833 0.796167 0.000000 Co\n0.796167 0.203833 0.500000 Co\n0.796167 0.203833 0.000000 Co\n0.203833 0.796167 0.500000 Co\n",
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"formula_full": "Eu2 Ga6 Co4",
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{
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"spacegroup": 225
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{
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"structure_string": "Na16 Sn2 Sb8\n1.0\n0.000000 7.466559 7.466559\n7.466559 0.000000 7.466559\n7.466559 7.466559 0.000000\nNa Sn Sb\n16 2 8\ndirect\n0.625000 0.125000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.020255 0.020255 0.479745 Na\n0.770255 0.229745 0.229745 Na\n0.229745 0.770255 0.770255 Na\n0.770255 0.770255 0.229745 Na\n0.770255 0.229745 0.770255 Na\n0.229745 0.770255 0.229745 Na\n0.479745 0.020255 0.479745 Na\n0.479745 0.020255 0.020255 Na\n0.020255 0.479745 0.479745 Na\n0.020255 0.479745 0.020255 Na\n0.229745 0.229745 0.770255 Na\n0.479745 0.479745 0.020255 Na\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.415397 0.861534 0.861534 Sb\n0.861534 0.861534 0.861534 Sb\n0.834603 0.388466 0.388466 Sb\n0.388466 0.388466 0.388466 Sb\n0.388466 0.388466 0.834603 Sb\n0.861534 0.415397 0.861534 Sb\n0.861534 0.861534 0.415397 Sb\n0.388466 0.834603 0.388466 Sb\n",
"nsites": 26,
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"volume": 832.5139112274722,
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"formula_full": "Na16 Sn2 Sb8",
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"updated_at": "2021-11-28T01:37:55.527000Z",
"spacegroup": 227
},
{
"id": "mp-573935",
"created_at": "2022-09-04T14:47:12.337483Z",
"structure_string": "Cs2 Yb2 Zn2 Se6\n1.0\n2.043929 -8.259618 0.000000\n2.043929 8.259618 0.000000\n0.000000 0.000000 11.133819\nCs Yb Zn Se\n2 2 2 6\ndirect\n0.739493 0.260507 0.250000 Cs\n0.260507 0.739493 0.750000 Cs\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.539045 0.460955 0.750000 Zn\n0.460955 0.539045 0.250000 Zn\n0.947257 0.052743 0.750000 Se\n0.052743 0.947257 0.250000 Se\n0.619141 0.380859 0.564122 Se\n0.380859 0.619141 0.064122 Se\n0.380859 0.619141 0.435878 Se\n0.619141 0.380859 0.935878 Se\n",
"nsites": 12,
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"elements": [
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"volume": 375.9238848897899,
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"formula_full": "Cs2 Yb2 Zn2 Se6",
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{
"id": "mp-1183932",
"created_at": "2022-09-04T14:47:11.191463Z",
"structure_string": "Cs1 La3\n1.0\n5.492868 0.000000 0.000000\n0.000000 5.492868 0.000000\n0.000000 0.000000 5.492868\nCs La\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.500000 0.500000 La\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"La"
],
"chemical_system": "Cs-La",
"density": 5.507006750379326,
"density_atomic": 0.024135844752514016,
"volume": 165.72860991672377,
"volume_molar": 24.95102542194106,
"formula_full": "Cs1 La3",
"formula_reduced": "CsLa3",
"formula_anonymous": "AB3",
"energy": -13.58182206,
"energy_per_atom": -3.395455515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.58182206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.525000Z",
"spacegroup": 221
},
{
"id": "mp-977575",
"created_at": "2022-09-04T14:47:12.199620Z",
"structure_string": "Mg1 Sb1 Ru2\n1.0\n0.000000 3.153951 3.153951\n3.153951 0.000000 3.153951\n3.153951 3.153951 0.000000\nMg Sb Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"Ru"
],
"chemical_system": "Mg-Ru-Sb",
"density": 9.214871413889998,
"density_atomic": 0.06374779541812792,
"volume": 62.747267944932304,
"volume_molar": 9.446821996745456,
"formula_full": "Mg1 Sb1 Ru2",
"formula_reduced": "MgSbRu2",
"formula_anonymous": "ABC2",
"energy": -25.1731759,
"energy_per_atom": -6.293293975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.1731759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.520000Z",
"spacegroup": 225
}
]
}