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{
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{
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"structure_string": "Te6 Mo3 Cl36\n1.0\n12.912430 -5.757351 0.000000\n12.912430 5.757351 0.000000\n10.345362 0.000000 9.635945\nTe Mo Cl\n6 3 36\ndirect\n0.609132 0.896716 0.248313 Te\n0.248313 0.609132 0.896716 Te\n0.896716 0.248313 0.609132 Te\n0.390868 0.103284 0.751687 Te\n0.751687 0.390868 0.103284 Te\n0.103284 0.751687 0.390868 Te\n0.252627 0.252627 0.252627 Mo\n0.747373 0.747373 0.747373 Mo\n0.500000 0.500000 0.500000 Mo\n0.734795 0.740460 0.389342 Cl\n0.389342 0.734795 0.740460 Cl\n0.740460 0.389342 0.734795 Cl\n0.265205 0.259540 0.610658 Cl\n0.610658 0.265205 0.259540 Cl\n0.259540 0.610658 0.265205 Cl\n0.748076 0.780676 0.103204 Cl\n0.103204 0.748076 0.780676 Cl\n0.780676 0.103204 0.748076 Cl\n0.251924 0.219324 0.896796 Cl\n0.896796 0.251924 0.219324 Cl\n0.219324 0.896796 0.251924 Cl\n0.730768 0.039665 0.095625 Cl\n0.095625 0.730768 0.039665 Cl\n0.039665 0.095625 0.730768 Cl\n0.269232 0.960335 0.904375 Cl\n0.904375 0.269232 0.960335 Cl\n0.960335 0.904375 0.269232 Cl\n0.412699 0.114128 0.119272 Cl\n0.119272 0.412699 0.114128 Cl\n0.114128 0.119272 0.412699 Cl\n0.587301 0.885872 0.880728 Cl\n0.880728 0.587301 0.885872 Cl\n0.885872 0.880728 0.587301 Cl\n0.392646 0.091658 0.383514 Cl\n0.383514 0.392646 0.091658 Cl\n0.091658 0.383514 0.392646 Cl\n0.607354 0.908342 0.616486 Cl\n0.616486 0.607354 0.908342 Cl\n0.908342 0.616486 0.607354 Cl\n0.436336 0.733017 0.440856 Cl\n0.440856 0.436336 0.733017 Cl\n0.733017 0.440856 0.436336 Cl\n0.563664 0.266983 0.559144 Cl\n0.559144 0.563664 0.266983 Cl\n0.266983 0.559144 0.563664 Cl\n",
"nsites": 45,
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"volume": 1432.6991246948119,
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"formula_full": "Te6 Mo3 Cl36",
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"formula_anonymous": "AB2C12",
"energy": -170.04369464,
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{
"id": "mp-975115",
"created_at": "2022-09-04T14:44:27.944249Z",
"structure_string": "Rb2 Tc2 O8\n1.0\n-2.953414 2.953414 6.833796\n2.953414 -2.953414 6.833796\n2.953414 2.953414 -6.833796\nRb Tc O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Tc\n0.250000 0.750000 0.500000 Tc\n0.681266 0.790135 0.325565 O\n0.105701 0.931266 0.391132 O\n0.209865 0.535431 0.891132 O\n0.464569 0.355701 0.674435 O\n0.285431 0.894299 0.825565 O\n0.540135 0.714569 0.608868 O\n0.644299 0.318734 0.108868 O\n0.068734 0.459865 0.174435 O\n",
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"volume": 238.4353590396327,
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"formula_full": "Rb2 Tc2 O8",
"formula_reduced": "RbTcO4",
"formula_anonymous": "ABC4",
"energy": -88.17844434999999,
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"updated_at": "2021-11-28T01:36:37.022000Z",
"spacegroup": 88
},
{
"id": "mp-1278941",
"created_at": "2022-09-04T14:44:27.948631Z",
"structure_string": "Ti2 Fe2 O8\n1.0\n0.000001 -0.000002 5.389880\n2.640729 4.825708 -0.000001\n-2.853963 4.563256 -0.000001\nTi Fe O\n2 2 8\ndirect\n0.244709 0.500000 0.500000 Ti\n0.755285 0.500000 0.000000 Ti\n0.500003 0.999999 0.499998 Fe\n0.000004 0.000001 0.000001 Fe\n0.259628 0.084935 0.700772 O\n0.740357 0.084933 0.214287 O\n0.259627 0.915065 0.299228 O\n0.740357 0.915067 0.785713 O\n0.500005 0.402929 0.298535 O\n0.000010 0.415030 0.792501 O\n0.000010 0.584970 0.207499 O\n0.500005 0.597071 0.701466 O\n",
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"density": 4.001805952161474,
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"volume": 139.1813326148115,
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"formula_full": "Ti2 Fe2 O8",
"formula_reduced": "TiFeO4",
"formula_anonymous": "ABC4",
"energy": -100.4931408,
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"spacegroup": 21
},
{
"id": "mp-1105064",
"created_at": "2022-09-04T14:44:28.453613Z",
"structure_string": "Mg1 Si6 Ni6\n1.0\n-2.447247 -4.238756 0.000000\n-2.461579 4.247031 0.000000\n0.000000 0.000000 -7.612627\nMg Si Ni\n1 6 6\ndirect\n0.999981 0.000000 0.000000 Mg\n0.999993 0.000000 0.346298 Si\n0.999993 0.000000 0.653702 Si\n0.332985 0.666013 0.000000 Si\n0.666972 0.333987 0.000000 Si\n0.333007 0.666080 0.500000 Si\n0.666927 0.333920 0.500000 Si\n0.499993 0.000000 0.250120 Ni\n0.499990 0.500003 0.250136 Ni\n0.999988 0.499997 0.250136 Ni\n0.499993 0.000000 0.749880 Ni\n0.499990 0.500003 0.749864 Ni\n0.999988 0.499997 0.749864 Ni\n",
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"elements": [
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],
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"density": 5.707623317831832,
"density_atomic": 0.08199177132157112,
"volume": 158.5524960671248,
"volume_molar": 7.344811147427476,
"formula_full": "Mg1 Si6 Ni6",
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"formula_anonymous": "AB6C6",
"energy": -73.91245688,
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{
"id": "mp-4452",
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"structure_string": "Cd1 Ga2 S4\n1.0\n-2.822895 2.822895 5.184410\n2.822895 -2.822895 5.184410\n2.822895 2.822895 -5.184410\nCd Ga S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.868521 0.407943 0.005827 S\n0.592057 0.597884 0.460579 S\n0.137305 0.131479 0.539421 S\n0.402116 0.862695 0.994173 S\n",
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{
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"structure_string": "Li10 Ti2 As6\n1.0\n3.041762 6.762169 0.000000\n-3.041762 6.762169 0.000000\n0.000000 2.676611 8.083682\nLi Ti As\n10 2 6\ndirect\n0.415825 0.929039 0.923333 Li\n0.070961 0.584175 0.576667 Li\n0.426677 0.915664 0.403635 Li\n0.929039 0.415825 0.423333 Li\n0.084336 0.573323 0.096365 Li\n0.730601 0.269399 0.750000 Li\n0.915664 0.426677 0.903635 Li\n0.573323 0.084336 0.596365 Li\n0.269399 0.730601 0.250000 Li\n0.584175 0.070961 0.076667 Li\n0.765277 0.234723 0.250000 Ti\n0.234723 0.765277 0.750000 Ti\n0.000000 0.000000 0.500000 As\n0.687236 0.623319 0.173110 As\n0.000000 0.000000 0.000000 As\n0.312764 0.376681 0.826890 As\n0.623319 0.687236 0.673110 As\n0.376681 0.312764 0.326890 As\n",
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{
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{
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"structure_string": "Rb1 La1 O2\n1.0\n6.687314 -1.878477 0.000000\n6.687314 1.878477 0.000000\n6.159647 0.000000 3.210544\nRb La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 La\n0.773179 0.773179 0.773179 O\n0.226821 0.226821 0.226821 O\n",
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"updated_at": "2021-11-28T01:37:01.458000Z",
"spacegroup": 166
},
{
"id": "mp-1213927",
"created_at": "2022-09-04T14:44:40.957425Z",
"structure_string": "Ce12 P4 Br12\n1.0\n-5.907429 5.907429 5.907429\n5.907429 -5.907429 5.907429\n5.907429 5.907429 -5.907429\nCe P Br\n12 4 12\ndirect\n0.476797 0.488399 0.238399 Ce\n0.750000 0.238399 0.261601 Ce\n0.750000 0.011601 0.488399 Ce\n0.238399 0.476797 0.488399 Ce\n0.261601 0.750000 0.238399 Ce\n0.023203 0.261601 0.011601 Ce\n0.011601 0.023203 0.261601 Ce\n0.488399 0.750000 0.011601 Ce\n0.488399 0.238399 0.476797 Ce\n0.011601 0.488399 0.750000 Ce\n0.261601 0.011601 0.023203 Ce\n0.238399 0.261601 0.750000 Ce\n0.250000 0.250000 0.250000 P\n0.500000 0.000000 0.250000 P\n0.000000 0.250000 0.500000 P\n0.250000 0.500000 0.000000 P\n0.250000 0.757693 0.742307 Br\n0.515386 0.507693 0.757693 Br\n0.984614 0.742307 0.992307 Br\n0.742307 0.250000 0.757693 Br\n0.992307 0.984614 0.742307 Br\n0.250000 0.992307 0.507693 Br\n0.757693 0.515386 0.507693 Br\n0.507693 0.250000 0.992307 Br\n0.757693 0.742307 0.250000 Br\n0.742307 0.992307 0.984614 Br\n0.992307 0.507693 0.250000 Br\n0.507693 0.757693 0.515386 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"P",
"Br"
],
"chemical_system": "Br-Ce-P",
"density": 5.5661234190862645,
"density_atomic": 0.03395490408788105,
"volume": 824.6231509749299,
"volume_molar": 17.735702461163427,
"formula_full": "Ce12 P4 Br12",
"formula_reduced": "Ce3PBr3",
"formula_anonymous": "AB3C3",
"energy": -163.05508522,
"energy_per_atom": -5.823395900714286,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.64708522,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:01.669000Z",
"spacegroup": 214
},
{
"id": "mp-1077278",
"created_at": "2022-09-04T14:44:41.157686Z",
"structure_string": "Pu1 B2 Os3\n1.0\n0.001044 0.000602 2.969065\n5.595785 -0.001373 0.002759\n-2.799082 4.848152 0.000000\nPu B Os\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.000177 0.334035 0.667018 B\n0.999823 0.665965 0.332982 B\n0.500000 0.500000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n",
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"elements": [
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"chemical_system": "B-Os-Pu",
"density": 17.24336813924327,
"density_atomic": 0.07449994031909707,
"volume": 80.53697726871843,
"volume_molar": 8.083416891619045,
"formula_full": "Pu1 B2 Os3",
"formula_reduced": "PuB2Os3",
"formula_anonymous": "AB2C3",
"energy": -61.75058992,
"energy_per_atom": -10.291764986666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -61.75058992,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0572467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.750000Z",
"spacegroup": 191
},
{
"id": "mp-1216051",
"created_at": "2022-09-04T14:44:41.180305Z",
"structure_string": "Y7 Re1 O14\n1.0\n6.724322 -3.772259 0.000000\n6.724322 3.772259 0.000000\n4.608133 0.000000 6.181550\nY Re O\n7 1 14\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Re\n0.864670 0.864670 0.864670 O\n0.864342 0.403859 0.864342 O\n0.403859 0.864342 0.864342 O\n0.864342 0.864342 0.403859 O\n0.135330 0.135330 0.135330 O\n0.135658 0.596141 0.135658 O\n0.596141 0.135658 0.135658 O\n0.135658 0.135658 0.596141 O\n0.429916 0.797450 0.429916 O\n0.797450 0.429916 0.429916 O\n0.429916 0.429916 0.797450 O\n0.570084 0.202550 0.570084 O\n0.202550 0.570084 0.570084 O\n0.570084 0.570084 0.202550 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Re",
"O"
],
"chemical_system": "O-Re-Y",
"density": 5.467369250277559,
"density_atomic": 0.07015284585619977,
"volume": 313.60096274776777,
"volume_molar": 8.584314273357153,
"formula_full": "Y7 Re1 O14",
"formula_reduced": "Y7ReO14",
"formula_anonymous": "AB7C14",
"energy": -204.14532844,
"energy_per_atom": -9.279333110909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.52732844,
"band_gap": 0.9755000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.033000Z",
"spacegroup": 166
}
]
}