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{
"id": "mp-1227121",
"created_at": "2022-09-04T14:39:06.479637Z",
"structure_string": "Ca1 Th1 Nb2 O8\n1.0\n5.671082 3.644827 0.000000\n-5.671082 3.644827 0.000000\n0.000000 3.450119 3.909838\nCa Th Nb O\n1 1 2 8\ndirect\n0.629157 0.370843 0.000000 Ca\n0.371548 0.628452 0.500000 Th\n0.107011 0.892989 0.000000 Nb\n0.894685 0.105315 0.500000 Nb\n0.788827 0.728324 0.441556 O\n0.719939 0.789915 0.949714 O\n0.210085 0.280061 0.050286 O\n0.271676 0.211173 0.558444 O\n0.058866 0.638178 0.906519 O\n0.633078 0.046693 0.416541 O\n0.953307 0.366922 0.583459 O\n0.361822 0.941134 0.093481 O\n",
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{
"id": "mp-1223652",
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"structure_string": "In1 Hg1 Te2\n1.0\n7.808815 -2.452298 0.000000\n7.808815 2.452298 0.000000\n7.038689 0.000000 4.177105\nIn Hg Te\n1 1 2\ndirect\n0.499670 0.499670 0.499670 In\n0.004492 0.004492 0.004492 Hg\n0.873935 0.873935 0.873935 Te\n0.371903 0.371903 0.371903 Te\n",
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"volume": 159.97929031668744,
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"formula_full": "In1 Hg1 Te2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:42.071000Z",
"spacegroup": 160
},
{
"id": "mp-561598",
"created_at": "2022-09-04T14:39:06.478935Z",
"structure_string": "Ba1 Pb1 O3\n1.0\n4.670138 0.000000 0.000000\n0.000000 4.670138 0.000000\n0.000000 0.000000 4.670138\nBa Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Pb\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ba-O-Pb",
"density": 6.399226750646413,
"density_atomic": 0.04908862445120428,
"volume": 101.85659215140905,
"volume_molar": 12.26789470539393,
"formula_full": "Ba1 Pb1 O3",
"formula_reduced": "BaPbO3",
"formula_anonymous": "ABC3",
"energy": -25.54387158,
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"energy_uncorrected": -23.48287158,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.616000Z",
"spacegroup": 221
},
{
"id": "mp-1208100",
"created_at": "2022-09-04T14:39:06.478580Z",
"structure_string": "Tm6 Fe4 Ge6\n1.0\n2.055686 -5.248468 0.000000\n2.055686 5.248468 0.000000\n0.000000 0.000000 13.585744\nTm Fe Ge\n6 4 6\ndirect\n0.641471 0.358529 0.250000 Tm\n0.358529 0.641471 0.750000 Tm\n0.920351 0.079649 0.112201 Tm\n0.079649 0.920351 0.887799 Tm\n0.079649 0.920351 0.612201 Tm\n0.920351 0.079649 0.387799 Tm\n0.784994 0.215006 0.583006 Fe\n0.215006 0.784993 0.416994 Fe\n0.215006 0.784993 0.083006 Fe\n0.784994 0.215006 0.916994 Fe\n0.333362 0.666638 0.250000 Ge\n0.666638 0.333362 0.750000 Ge\n0.622312 0.377688 0.040819 Ge\n0.377688 0.622312 0.959181 Ge\n0.377688 0.622312 0.540819 Ge\n0.622312 0.377688 0.459181 Ge\n",
"nsites": 16,
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"elements": [
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"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Tm",
"density": 9.47538621944645,
"density_atomic": 0.054577951161345055,
"volume": 293.1586778092915,
"volume_molar": 11.034017642394012,
"formula_full": "Tm6 Fe4 Ge6",
"formula_reduced": "Tm3Fe2Ge3",
"formula_anonymous": "A2B3C3",
"energy": -98.43333864,
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"updated_at": "2021-11-28T01:34:29.386000Z",
"spacegroup": 63
},
{
"id": "mp-571191",
"created_at": "2022-09-04T14:39:06.476600Z",
"structure_string": "La2 Zn22\n1.0\n-5.350288 5.350288 3.442904\n5.350288 -5.350288 3.442904\n5.350288 5.350288 -3.442904\nLa Zn\n2 22\ndirect\n0.250000 0.750000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.902922 0.575081 0.084311 Zn\n0.625000 0.875000 0.250000 Zn\n0.424919 0.509230 0.327841 Zn\n0.490770 0.575081 0.672159 Zn\n0.424919 0.097078 0.915689 Zn\n0.759230 0.174919 0.827841 Zn\n0.490770 0.818611 0.915689 Zn\n0.500000 0.500000 0.000000 Zn\n0.759230 0.931389 0.584311 Zn\n0.750000 0.250000 0.500000 Zn\n0.068611 0.652922 0.827841 Zn\n0.125000 0.375000 0.750000 Zn\n0.347078 0.174919 0.415689 Zn\n0.825081 0.652922 0.584311 Zn\n0.902922 0.818611 0.327841 Zn\n0.181389 0.097078 0.672159 Zn\n0.068611 0.240770 0.415689 Zn\n0.347078 0.931389 0.172159 Zn\n0.825081 0.240770 0.172159 Zn\n0.181389 0.509230 0.084311 Zn\n0.625000 0.375000 0.250000 Zn\n0.625000 0.375000 0.750000 Zn\n",
"nsites": 24,
"nelements": 2,
"elements": [
"La",
"Zn"
],
"chemical_system": "La-Zn",
"density": 7.2315574137462875,
"density_atomic": 0.06087963173069422,
"volume": 394.2205187141385,
"volume_molar": 9.891881059069817,
"formula_full": "La2 Zn22",
"formula_reduced": "LaZn11",
"formula_anonymous": "AB11",
"energy": -43.16395902,
"energy_per_atom": -1.7984982925,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.659000Z",
"spacegroup": 141
},
{
"id": "mp-1176700",
"created_at": "2022-09-04T14:39:06.475825Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n3.699542 7.872696 0.000000\n-3.699542 7.872696 0.000000\n0.000000 5.451708 7.936215\nLi Mn P O\n2 2 8 24\ndirect\n0.705520 0.294480 0.750000 Li\n0.294480 0.705520 0.250000 Li\n0.155348 0.844652 0.750000 Mn\n0.844652 0.155348 0.250000 Mn\n0.036336 0.694928 0.163902 P\n0.441938 0.291299 0.138554 P\n0.708701 0.558062 0.361446 P\n0.305072 0.963664 0.336098 P\n0.694928 0.036336 0.663902 P\n0.291299 0.441938 0.638554 P\n0.558062 0.708701 0.861446 P\n0.963664 0.305072 0.836098 P\n0.601138 0.185988 0.226430 O\n0.234645 0.479275 0.218479 O\n0.040834 0.738359 0.988010 O\n0.853254 0.652742 0.294876 O\n0.978472 0.148870 0.797384 O\n0.347258 0.146746 0.205124 O\n0.261641 0.959166 0.511990 O\n0.641270 0.505890 0.547487 O\n0.494110 0.358730 0.952513 O\n0.520725 0.765355 0.281521 O\n0.814012 0.398862 0.273570 O\n0.851130 0.021528 0.702616 O\n0.148870 0.978472 0.297384 O\n0.185988 0.601138 0.726430 O\n0.479275 0.234645 0.718479 O\n0.505890 0.641270 0.047487 O\n0.358730 0.494110 0.452513 O\n0.738359 0.040834 0.488010 O\n0.652742 0.853254 0.794876 O\n0.021528 0.851130 0.202616 O\n0.146746 0.347258 0.705124 O\n0.959166 0.261641 0.011990 O\n0.765355 0.520725 0.781521 O\n0.398862 0.814012 0.773570 O\n",
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"elements": [
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"P",
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],
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"density": 2.7138642690112467,
"density_atomic": 0.07787313100225174,
"volume": 462.29038869592955,
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"formula_full": "Li2 Mn2 P8 O24",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -275.2315135,
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"updated_at": "2021-11-28T01:34:31.187000Z",
"spacegroup": 15
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{
"id": "mp-1093815",
"created_at": "2022-09-04T14:39:06.474916Z",
"structure_string": "Li2 Sc1 In1\n1.0\n-5.830803 6.195357 7.909795\n5.830803 -6.195357 7.909795\n5.830803 6.195357 -7.909795\nLi Sc In\n2 1 1\ndirect\n0.000000 0.254295 0.254295 Li\n0.000000 0.745705 0.745705 Li\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 In\n",
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"volume": 1142.9307699850015,
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"formula_full": "Li2 Sc1 In1",
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"updated_at": "2021-11-28T01:34:39.920000Z",
"spacegroup": 71
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{
"id": "mp-1848",
"created_at": "2022-09-04T14:39:06.471409Z",
"structure_string": "Te8 Ru4\n1.0\n6.466162 0.000000 0.000000\n0.000000 6.466162 0.000000\n0.000000 0.000000 6.466162\nTe Ru\n8 4\ndirect\n0.372489 0.372489 0.372489 Te\n0.127511 0.627511 0.872489 Te\n0.872489 0.127511 0.627511 Te\n0.627511 0.872489 0.127511 Te\n0.627511 0.627511 0.627511 Te\n0.872489 0.372489 0.127511 Te\n0.127511 0.872489 0.372489 Te\n0.372489 0.127511 0.872489 Te\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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{
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