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{
"id": "mp-643451",
"created_at": "2022-09-04T14:39:36.577091Z",
"structure_string": "Ba2 Mg4 H16 Ru2\n1.0\n4.969616 0.000000 0.000000\n0.000000 4.969616 0.000000\n0.000000 0.000000 10.812182\nBa Mg H Ru\n2 4 16 2\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.640271 Mg\n0.000000 0.500000 0.140271 Mg\n0.500000 0.000000 0.359729 Mg\n0.000000 0.500000 0.859729 Mg\n0.243562 0.243562 0.750000 H\n0.756438 0.756438 0.750000 H\n0.756438 0.243562 0.250000 H\n0.243562 0.756438 0.250000 H\n0.756438 0.756438 0.250000 H\n0.243562 0.243562 0.250000 H\n0.243562 0.756438 0.750000 H\n0.756438 0.243562 0.750000 H\n0.500000 0.251860 0.500000 H\n0.500000 0.748140 0.500000 H\n0.748140 0.500000 0.000000 H\n0.251860 0.500000 0.000000 H\n0.000000 0.000000 0.593750 H\n0.000000 0.000000 0.093750 H\n0.000000 0.000000 0.406250 H\n0.000000 0.000000 0.906250 H\n0.000000 0.000000 0.750000 Ru\n0.000000 0.000000 0.250000 Ru\n",
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{
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"structure_string": "Tb4 O6\n1.0\n5.383583 0.000000 0.000000\n0.000000 5.383583 0.000000\n0.000000 0.000000 5.383583\nTb O\n4 6\ndirect\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.250000 0.250000 0.250000 Tb\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"volume": 156.0322026051266,
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"formula_full": "Tb4 O6",
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"updated_at": "2021-11-28T01:34:40.261000Z",
"spacegroup": 224
},
{
"id": "mp-15889",
"created_at": "2022-09-04T14:39:36.592322Z",
"structure_string": "Ba2 La1 Ir1 O6\n1.0\n3.046139 5.284651 0.000000\n-3.046139 5.284651 0.000000\n0.000000 3.548674 5.018607\nBa La Ir O\n2 1 1 6\ndirect\n0.251846 0.251846 0.745845 Ba\n0.748154 0.748154 0.254155 Ba\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.500000 Ir\n0.771511 0.771511 0.771089 O\n0.228489 0.228489 0.228911 O\n0.791819 0.252938 0.705459 O\n0.747062 0.208181 0.294541 O\n0.208181 0.747062 0.294541 O\n0.252938 0.791819 0.705459 O\n",
"nsites": 10,
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"elements": [
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"La",
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"O"
],
"chemical_system": "Ba-Ir-La-O",
"density": 7.21217838334224,
"density_atomic": 0.061890043463386724,
"volume": 161.57687796609576,
"volume_molar": 9.73038702673171,
"formula_full": "Ba2 La1 Ir1 O6",
"formula_reduced": "Ba2LaIrO6",
"formula_anonymous": "ABC2D6",
"energy": -74.41869428,
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"updated_at": "2021-11-28T01:34:31.317000Z",
"spacegroup": 12
},
{
"id": "mp-570308",
"created_at": "2022-09-04T14:39:36.594771Z",
"structure_string": "Eu1 Ni2 Sb2\n1.0\n-2.197368 2.197368 5.389736\n2.197368 -2.197368 5.389736\n2.197368 2.197368 -5.389736\nEu Ni Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.362971 0.362971 0.000000 Sb\n0.637029 0.637029 0.000000 Sb\n",
"nsites": 5,
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"elements": [
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"Ni",
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],
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"density": 8.181331593763812,
"density_atomic": 0.048032692131144104,
"volume": 104.09576848927088,
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"formula_full": "Eu1 Ni2 Sb2",
"formula_reduced": "Eu(NiSb)2",
"formula_anonymous": "AB2C2",
"energy": -33.19875311,
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"updated_at": "2021-11-28T01:34:37.736000Z",
"spacegroup": 139
},
{
"id": "mp-756856",
"created_at": "2022-09-04T14:39:36.595188Z",
"structure_string": "Li5 Fe7 O12\n1.0\n4.511166 2.592217 0.000000\n-4.511166 2.592217 0.000000\n0.000000 1.792949 9.709290\nLi Fe O\n5 7 12\ndirect\n0.832888 0.667827 0.255453 Li\n0.675422 0.839034 0.744721 Li\n0.332173 0.167112 0.744547 Li\n0.160966 0.324578 0.255279 Li\n0.083909 0.916091 0.500000 Li\n0.923800 0.076200 0.000000 Fe\n0.003314 0.511900 0.748843 Fe\n0.750097 0.249903 0.500000 Fe\n0.488100 0.996686 0.251157 Fe\n0.577027 0.422973 0.000000 Fe\n0.420061 0.579939 0.500000 Fe\n0.245916 0.754084 0.000000 Fe\n0.043059 0.237562 0.619905 O\n0.762438 0.956941 0.380095 O\n0.863382 0.350715 0.122364 O\n0.649285 0.136618 0.877636 O\n0.710189 0.527303 0.619409 O\n0.472697 0.289811 0.380591 O\n0.554092 0.732140 0.124505 O\n0.267860 0.445908 0.875495 O\n0.379485 0.859345 0.623088 O\n0.140655 0.620515 0.376912 O\n0.201980 0.038799 0.131591 O\n0.961201 0.798020 0.868409 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.516351700187067,
"density_atomic": 0.10568993001281422,
"volume": 227.07934423923032,
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"formula_full": "Li5 Fe7 O12",
"formula_reduced": "Li5Fe7O12",
"formula_anonymous": "A5B7C12",
"energy": -172.43686657,
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"updated_at": "2021-11-28T01:34:26.287000Z",
"spacegroup": 5
},
{
"id": "mp-1021416",
"created_at": "2022-09-04T14:39:36.608806Z",
"structure_string": "Ce2 Mg12 Ti2\n1.0\n5.207997 0.000000 0.000000\n0.000000 6.027675 0.000000\n0.000000 0.000000 11.898291\nCe Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.178024 Ce\n0.500000 0.000000 0.678024 Ce\n0.500000 0.248683 0.424976 Mg\n0.500000 0.751317 0.424976 Mg\n0.000000 0.756564 0.078127 Mg\n0.000000 0.243436 0.078127 Mg\n0.000000 0.000000 0.312110 Mg\n0.000000 0.500000 0.337461 Mg\n0.500000 0.748683 0.924976 Mg\n0.500000 0.251317 0.924976 Mg\n0.000000 0.256564 0.578127 Mg\n0.000000 0.743436 0.578127 Mg\n0.000000 0.500000 0.812110 Mg\n0.000000 0.000000 0.837461 Mg\n0.500000 0.000000 0.166195 Ti\n0.500000 0.500000 0.666195 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Ti"
],
"chemical_system": "Ce-Mg-Ti",
"density": 2.9680909121010153,
"density_atomic": 0.04283658519548624,
"volume": 373.5124993503438,
"volume_molar": 14.058405291919868,
"formula_full": "Ce2 Mg12 Ti2",
"formula_reduced": "CeMg6Ti",
"formula_anonymous": "ABC6",
"energy": -44.44973382,
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"updated_at": "2021-11-28T01:34:28.367000Z",
"spacegroup": 38
},
{
"id": "mp-1225796",
"created_at": "2022-09-04T14:39:36.613237Z",
"structure_string": "Cu4 Se3\n1.0\n-1.887894 -3.269929 0.000000\n1.887894 -3.269929 0.000000\n0.000000 2.179952 9.627882\nCu Se\n4 3\ndirect\n0.368770 0.368770 0.106309 Cu\n0.893652 0.893652 0.680955 Cu\n0.131230 0.131230 0.393691 Cu\n0.606348 0.606348 0.819045 Cu\n0.981671 0.981671 0.945014 Se\n0.518329 0.518329 0.554986 Se\n0.750000 0.750000 0.250000 Se\n",
"nsites": 7,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cu-Se",
"density": 6.85978510468999,
"density_atomic": 0.0588872612300013,
"volume": 118.87121006798851,
"volume_molar": 10.226559419156514,
"formula_full": "Cu4 Se3",
"formula_reduced": "Cu4Se3",
"formula_anonymous": "A3B4",
"energy": -28.50204007,
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"updated_at": "2021-11-28T01:34:26.293000Z",
"spacegroup": 166
},
{
"id": "mp-15994",
"created_at": "2022-09-04T14:39:36.616565Z",
"structure_string": "Hg8 P16 O48\n1.0\n7.311529 0.000000 0.000000\n0.000000 9.989835 0.000000\n0.000000 0.000000 14.002874\nHg P O\n8 16 48\ndirect\n0.541082 0.995926 0.293882 Hg\n0.041082 0.504074 0.706118 Hg\n0.458918 0.495926 0.206118 Hg\n0.958918 0.004074 0.793882 Hg\n0.458918 0.004074 0.706118 Hg\n0.958918 0.495926 0.293882 Hg\n0.541082 0.504074 0.793882 Hg\n0.041082 0.995926 0.206118 Hg\n0.074941 0.297879 0.097780 P\n0.574941 0.202121 0.902220 P\n0.925059 0.797879 0.402220 P\n0.425059 0.702121 0.597780 P\n0.925059 0.702121 0.902220 P\n0.425059 0.797879 0.097780 P\n0.074941 0.202121 0.597780 P\n0.574941 0.297879 0.402220 P\n0.680989 0.214636 0.103263 P\n0.180989 0.285364 0.896737 P\n0.319011 0.714636 0.396737 P\n0.819011 0.785364 0.603263 P\n0.319011 0.785364 0.896737 P\n0.819011 0.714636 0.103263 P\n0.680989 0.285364 0.603263 P\n0.180989 0.214636 0.396737 P\n0.651386 0.141582 0.000908 O\n0.151386 0.358418 0.999092 O\n0.348614 0.641582 0.499092 O\n0.848614 0.858418 0.500908 O\n0.348614 0.858418 0.999092 O\n0.848614 0.641582 0.000908 O\n0.651386 0.358418 0.500908 O\n0.151386 0.141582 0.499092 O\n0.856038 0.310406 0.085946 O\n0.356038 0.189594 0.914054 O\n0.143962 0.810406 0.414054 O\n0.643962 0.689594 0.585946 O\n0.143962 0.689594 0.914054 O\n0.643962 0.810406 0.085946 O\n0.856038 0.189594 0.585946 O\n0.356038 0.310406 0.414054 O\n0.133808 0.153947 0.105025 O\n0.130605 0.397386 0.174273 O\n0.633808 0.346053 0.894975 O\n0.366192 0.846053 0.605025 O\n0.866192 0.846053 0.894975 O\n0.366192 0.653947 0.105025 O\n0.133808 0.346053 0.605025 O\n0.633808 0.153947 0.394975 O\n0.019015 0.302132 0.377516 O\n0.519015 0.197868 0.622484 O\n0.980985 0.802132 0.122484 O\n0.480985 0.697868 0.877516 O\n0.980985 0.697868 0.622484 O\n0.480985 0.802132 0.377516 O\n0.019015 0.197868 0.877516 O\n0.519015 0.302132 0.122484 O\n0.230867 0.105241 0.326804 O\n0.730868 0.394759 0.673196 O\n0.769132 0.605241 0.173196 O\n0.269132 0.894759 0.826804 O\n0.769132 0.894759 0.673196 O\n0.269132 0.605241 0.326804 O\n0.230867 0.394759 0.826804 O\n0.730868 0.105241 0.173196 O\n0.630605 0.397386 0.325727 O\n0.130605 0.102614 0.674273 O\n0.369395 0.897386 0.174273 O\n0.869395 0.602614 0.825727 O\n0.369395 0.602614 0.674273 O\n0.869395 0.897386 0.325727 O\n0.630605 0.102614 0.825727 O\n0.866192 0.653947 0.394975 O\n",
"nsites": 72,
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"elements": [
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],
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"density_atomic": 0.07039613142558727,
"volume": 1022.7834760509263,
"volume_molar": 8.554647305251066,
"formula_full": "Hg8 P16 O48",
"formula_reduced": "Hg(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -484.92697199,
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"updated_at": "2021-11-28T01:34:33.380000Z",
"spacegroup": 61
},
{
"id": "mp-1016334",
"created_at": "2022-09-04T14:39:36.636071Z",
"structure_string": "Sr1 Mg6 B1\n1.0\n2.940377 -7.015284 0.000000\n2.940377 7.015284 0.000000\n0.000000 0.000000 4.665520\nSr Mg B\n1 6 1\ndirect\n0.798990 0.201010 0.500000 Sr\n0.301240 0.191594 0.500000 Mg\n0.808406 0.698760 0.500000 Mg\n0.186593 0.348400 0.000000 Mg\n0.651600 0.813407 0.000000 Mg\n0.632252 0.367748 0.000000 Mg\n0.203394 0.796606 0.000000 Mg\n0.417524 0.582476 0.500000 B\n",
"nsites": 8,
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],
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"density": 2.1072928946559437,
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"volume": 192.47677148980537,
"volume_molar": 14.489027636774535,
"formula_full": "Sr1 Mg6 B1",
"formula_reduced": "SrMg6B",
"formula_anonymous": "ABC6",
"energy": -15.70015975,
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{
"id": "mp-1079862",
"created_at": "2022-09-04T14:39:36.638212Z",
"structure_string": "Sr2 Tl4 Pd2\n1.0\n2.273541 -5.563091 0.000000\n2.273541 5.563091 0.000000\n0.000000 0.000000 8.457131\nSr Tl Pd\n2 4 2\ndirect\n0.565127 0.434873 0.750000 Sr\n0.434873 0.565127 0.250000 Sr\n0.852345 0.147655 0.949124 Tl\n0.147655 0.852345 0.050876 Tl\n0.852345 0.147655 0.550876 Tl\n0.147655 0.852345 0.449124 Tl\n0.719240 0.280760 0.250000 Pd\n0.280760 0.719240 0.750000 Pd\n",
"nsites": 8,
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"elements": [
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],
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"volume": 213.93015610191162,
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},
{
"id": "mp-1047680",
"created_at": "2022-09-04T14:39:36.630348Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n1.467996 -4.835338 0.000000\n1.467996 4.835338 0.000000\n0.000000 0.000000 9.940854\nZn Cr O\n2 4 8\ndirect\n0.608027 0.391973 0.750000 Zn\n0.391973 0.608027 0.250000 Zn\n0.132893 0.867107 0.070701 Cr\n0.867107 0.132893 0.929299 Cr\n0.132893 0.867107 0.429299 Cr\n0.867107 0.132893 0.570701 Cr\n0.768675 0.231325 0.388943 O\n0.231325 0.768675 0.611057 O\n0.231325 0.768675 0.888943 O\n0.768675 0.231325 0.111057 O\n0.037201 0.962799 0.250000 O\n0.962799 0.037201 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Cr-O-Zn",
"density": 5.492528398978024,
"density_atomic": 0.09920250408683166,
"volume": 141.12546985452948,
"volume_molar": 6.070553173465096,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy": -110.10332716,
"energy_per_atom": -7.864523368571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.61132716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.789000Z",
"spacegroup": 63
},
{
"id": "mp-1518257",
"created_at": "2022-09-04T14:39:36.632569Z",
"structure_string": "Eu1 Zr1 V1 Sn1 O6\n1.0\n-0.000000 -4.044755 -4.044755\n4.044755 0.000000 -4.044755\n4.044755 -4.044755 0.000000\nEu Zr V Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.250000 0.250000 0.250000 Sn\n0.741292 0.258708 0.258708 O\n0.258708 0.741292 0.741292 O\n0.741292 0.258708 0.741292 O\n0.258708 0.741292 0.258708 O\n0.741292 0.741292 0.258708 O\n0.258708 0.258708 0.741292 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Eu",
"Zr",
"V",
"Sn",
"O"
],
"chemical_system": "Eu-O-Sn-V-Zr",
"density": 6.384401408883164,
"density_atomic": 0.07556024243950447,
"volume": 132.34473153002736,
"volume_molar": 7.96998602118235,
"formula_full": "Eu1 Zr1 V1 Sn1 O6",
"formula_reduced": "EuZrVSnO6",
"formula_anonymous": "ABCDE6",
"energy": -89.22064793000001,
"energy_per_atom": -8.922064793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.39864793000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.598000Z",
"spacegroup": 216
}
]
}