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{
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{
"id": "mp-510577",
"created_at": "2022-09-04T14:48:13.421419Z",
"structure_string": "La4 Ni4 Sn4 H4\n1.0\n4.454048 0.000000 0.000000\n0.000000 7.306508 0.000000\n0.000000 0.000000 8.679173\nLa Ni Sn H\n4 4 4 4\ndirect\n0.750000 0.011962 0.688801 La\n0.250000 0.988038 0.311199 La\n0.250000 0.488038 0.188801 La\n0.750000 0.511962 0.811199 La\n0.750000 0.781589 0.096261 Ni\n0.250000 0.218411 0.903739 Ni\n0.250000 0.718411 0.596261 Ni\n0.750000 0.281589 0.403739 Ni\n0.750000 0.655434 0.433892 Sn\n0.250000 0.344566 0.566108 Sn\n0.250000 0.844566 0.933892 Sn\n0.750000 0.155434 0.066108 Sn\n0.250000 0.437120 0.919080 H\n0.750000 0.562880 0.080920 H\n0.750000 0.062880 0.419080 H\n0.250000 0.937120 0.580920 H\n",
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"density": 7.462065660208743,
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"volume": 282.4509906438693,
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"formula_full": "La4 Ni4 Sn4 H4",
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{
"id": "mp-1221867",
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"structure_string": "Mn2 Ni1 O3\n1.0\n1.565948 -2.712301 0.000000\n1.565948 2.712301 0.000000\n0.000000 0.000000 7.605012\nMn Ni O\n2 1 3\ndirect\n0.333333 0.666667 0.673506 Mn\n0.666667 0.333333 0.326494 Mn\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.153918 O\n0.666667 0.333333 0.846082 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-1184914",
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"structure_string": "Li2 Eu1 In1\n1.0\n0.000000 3.580465 3.580465\n3.580465 0.000000 3.580465\n3.580465 3.580465 0.000000\nLi Eu In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 In\n",
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"volume": 91.80118640071407,
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"formula_full": "Li2 Eu1 In1",
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"spacegroup": 225
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{
"id": "mp-997019",
"created_at": "2022-09-04T14:48:13.445726Z",
"structure_string": "Ag2 Pb2 O4\n1.0\n1.780265 6.519733 0.000000\n-1.780265 6.519733 0.000000\n0.000000 0.950972 6.430624\nAg Pb O\n2 2 4\ndirect\n0.749680 0.749680 0.195327 Ag\n0.250320 0.250320 0.804673 Ag\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.912360 0.912360 0.170379 O\n0.412396 0.412396 0.737937 O\n0.587604 0.587604 0.262063 O\n0.087640 0.087640 0.829621 O\n",
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{
"id": "mp-1037596",
"created_at": "2022-09-04T14:48:13.416834Z",
"structure_string": "Rb1 Mg30 Fe1 O32\n1.0\n8.623275 0.000000 0.000000\n0.000000 8.623275 0.000000\n0.000000 0.000000 8.595636\nRb Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255874 0.000000 0.250392 Mg\n0.255874 0.000000 0.749608 Mg\n0.744126 0.000000 0.250392 Mg\n0.744126 0.000000 0.749608 Mg\n0.250187 0.500000 0.251038 Mg\n0.250187 0.500000 0.748962 Mg\n0.749813 0.500000 0.251038 Mg\n0.749813 0.500000 0.748962 Mg\n0.000000 0.255874 0.250392 Mg\n0.000000 0.255874 0.749608 Mg\n0.500000 0.250187 0.251038 Mg\n0.500000 0.250187 0.748962 Mg\n0.000000 0.744126 0.250392 Mg\n0.000000 0.744126 0.749608 Mg\n0.500000 0.749813 0.251038 Mg\n0.500000 0.749813 0.748962 Mg\n0.251354 0.251354 0.000000 Mg\n0.252949 0.252949 0.500000 Mg\n0.748646 0.251354 0.000000 Mg\n0.747051 0.252949 0.500000 Mg\n0.251354 0.748646 0.000000 Mg\n0.252949 0.747051 0.500000 Mg\n0.748646 0.748646 0.000000 Mg\n0.747051 0.747051 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.249310 0.000000 O\n0.000000 0.278565 0.500000 O\n0.500000 0.249895 0.000000 O\n0.500000 0.255257 0.500000 O\n0.000000 0.750690 0.000000 O\n0.000000 0.721435 0.500000 O\n0.500000 0.750105 0.000000 O\n0.500000 0.744743 0.500000 O\n0.248816 0.248816 0.249822 O\n0.248816 0.248816 0.750178 O\n0.751184 0.248816 0.249822 O\n0.751184 0.248816 0.750178 O\n0.248816 0.751184 0.249822 O\n0.248816 0.751184 0.750178 O\n0.751184 0.751184 0.249822 O\n0.751184 0.751184 0.750178 O\n0.000000 0.000000 0.219323 O\n0.000000 0.000000 0.780677 O\n0.500000 0.000000 0.242771 O\n0.500000 0.000000 0.757229 O\n0.000000 0.500000 0.242771 O\n0.000000 0.500000 0.757229 O\n0.500000 0.500000 0.248068 O\n0.500000 0.500000 0.751932 O\n0.249310 0.000000 0.000000 O\n0.278565 0.000000 0.500000 O\n0.750690 0.000000 0.000000 O\n0.721435 0.000000 0.500000 O\n0.249895 0.500000 0.000000 O\n0.255257 0.500000 0.500000 O\n0.750105 0.500000 0.000000 O\n0.744743 0.500000 0.500000 O\n",
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{
"id": "mp-29841",
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"structure_string": "Rh9 S12\n1.0\n5.450772 5.242819 0.000000\n-5.450772 5.242819 0.000000\n0.000000 1.942740 6.013210\nRh S\n9 12\ndirect\n0.160852 0.839148 0.000000 Rh\n0.839148 0.160852 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.349950 0.349950 0.947637 Rh\n0.650050 0.650050 0.052363 Rh\n0.784241 0.491550 0.450645 Rh\n0.508450 0.215759 0.549355 Rh\n0.215759 0.508450 0.549355 Rh\n0.491550 0.784241 0.450645 Rh\n0.858830 0.440605 0.100762 S\n0.559395 0.141170 0.899238 S\n0.141170 0.559395 0.899238 S\n0.440605 0.858830 0.100762 S\n0.117258 0.117258 0.111671 S\n0.882742 0.882742 0.888329 S\n0.032952 0.716165 0.385665 S\n0.283835 0.967048 0.614335 S\n0.967048 0.283835 0.614335 S\n0.584128 0.584128 0.726453 S\n0.415872 0.415872 0.273547 S\n0.716165 0.032952 0.385665 S\n",
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{
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"structure_string": "Li2 Ga1 Ir1\n1.0\n0.000000 3.000454 3.000454\n3.000454 0.000000 3.000454\n3.000454 3.000454 0.000000\nLi Ga Ir\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ir\n",
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{
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{
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{
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"structure_string": "Ti2 Pb8 N8\n1.0\n6.742453 1.293479 -0.155160\n3.682823 7.436135 0.097292\n2.063598 3.492419 8.518824\nTi Pb N\n2 8 8\ndirect\n0.749792 0.789255 0.750098 Ti\n0.250208 0.210745 0.249902 Ti\n0.741036 0.623191 0.126533 Pb\n0.258964 0.376809 0.873467 Pb\n0.789918 0.292951 0.958251 Pb\n0.210082 0.707049 0.041749 Pb\n0.710016 0.541354 0.541636 Pb\n0.289984 0.458646 0.458364 Pb\n0.240877 0.009216 0.626342 Pb\n0.759123 0.990784 0.373658 Pb\n0.960222 0.592237 0.635935 N\n0.039778 0.407763 0.364065 N\n0.958549 0.724295 0.898299 N\n0.041451 0.275705 0.101701 N\n0.539633 0.688246 0.864122 N\n0.460367 0.311754 0.135878 N\n0.459069 0.918846 0.397964 N\n0.540931 0.081154 0.602036 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Pb",
"N"
],
"chemical_system": "N-Pb-Ti",
"density": 8.047916826162426,
"density_atomic": 0.04676681583152388,
"volume": 384.8882948294895,
"volume_molar": 12.876952712997591,
"formula_full": "Ti2 Pb8 N8",
"formula_reduced": "Ti(PbN)4",
"formula_anonymous": "AB4C4",
"energy": -113.86879084,
"energy_per_atom": -6.326043935555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.98079084,
"band_gap": 1.3751000000000009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.650000Z",
"spacegroup": 15
},
{
"id": "mp-1274911",
"created_at": "2022-09-04T14:48:13.501755Z",
"structure_string": "Ba4 V4 O10\n1.0\n0.000838 4.044608 -0.000028\n-0.000811 -0.000063 8.088134\n8.320692 0.001704 4.043249\nBa V O\n4 4 10\ndirect\n0.008231 0.999785 0.000052 Ba\n0.008132 0.500200 0.999974 Ba\n0.010768 0.750422 0.499831 Ba\n0.010733 0.249708 0.499915 Ba\n0.513314 0.618843 0.262339 V\n0.513146 0.880956 0.737881 V\n0.512575 0.119317 0.261672 V\n0.512848 0.380951 0.737863 V\n0.486250 0.000022 0.500016 O\n0.483592 0.499939 0.500119 O\n0.495540 0.884747 0.229824 O\n0.495486 0.384837 0.229799 O\n0.494746 0.614874 0.770808 O\n0.494787 0.114936 0.770821 O\n0.990896 0.136168 0.227175 O\n0.990123 0.635401 0.228646 O\n0.989903 0.864446 0.771661 O\n0.988941 0.364450 0.771609 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 5.569893072257133,
"density_atomic": 0.06612522199833012,
"volume": 272.2108063463977,
"volume_molar": 9.107176623395045,
"formula_full": "Ba4 V4 O10",
"formula_reduced": "Ba2V2O5",
"formula_anonymous": "A2B2C5",
"energy": -141.65317662,
"energy_per_atom": -7.869620923333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.98317662,
"band_gap": 0.2952999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.228000Z",
"spacegroup": 25
}
]
}