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{
"id": "mp-1183472",
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{
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{
"id": "mp-1045706",
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"structure_string": "Sr2 Y1 Ti2 Tl1 O7\n1.0\n3.910451 0.000000 0.000000\n0.000000 3.910451 0.000000\n0.000000 0.000000 12.829238\nSr Y Ti Tl O\n2 1 2 1 7\ndirect\n0.000000 0.000000 0.814256 Sr\n0.000000 0.000000 0.185744 Sr\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.638277 Ti\n0.500000 0.500000 0.361723 Ti\n0.500000 0.500000 0.000000 Tl\n0.000000 0.500000 0.615080 O\n0.500000 0.000000 0.615080 O\n0.000000 0.500000 0.384920 O\n0.500000 0.000000 0.384920 O\n0.500000 0.500000 0.786546 O\n0.500000 0.500000 0.213454 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1227491",
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"structure_string": "Ce4 P5 S1 O28\n1.0\n4.937533 8.061650 0.000000\n-4.937533 8.061650 0.000000\n0.000000 5.755901 8.485348\nCe P S O\n4 5 1 28\ndirect\n0.744847 0.023395 0.839173 Ce\n0.976605 0.255153 0.160827 Ce\n0.250969 0.977189 0.673901 Ce\n0.022811 0.749031 0.326099 Ce\n0.944119 0.344033 0.500371 P\n0.655967 0.055881 0.499629 P\n0.058745 0.655133 0.994691 P\n0.344867 0.941255 0.005309 P\n0.870736 0.129264 0.000000 P\n0.129727 0.870273 0.500000 S\n0.920037 0.525137 0.479438 O\n0.474863 0.079963 0.520562 O\n0.084479 0.471633 0.020123 O\n0.528367 0.915521 0.979877 O\n0.116614 0.227691 0.520802 O\n0.772309 0.883386 0.479198 O\n0.885362 0.767431 0.972765 O\n0.232569 0.114638 0.027235 O\n0.714968 0.496899 0.184353 O\n0.503101 0.285032 0.815647 O\n0.287324 0.513456 0.299410 O\n0.486544 0.712676 0.700590 O\n0.991267 0.069604 0.854738 O\n0.930396 0.008733 0.145262 O\n0.012290 0.927792 0.639199 O\n0.072208 0.987710 0.360801 O\n0.800147 0.275956 0.645391 O\n0.724044 0.199853 0.354609 O\n0.199087 0.723232 0.845646 O\n0.276768 0.800913 0.154354 O\n0.697840 0.125491 0.024423 O\n0.874509 0.302160 0.975577 O\n0.297754 0.872588 0.472107 O\n0.127412 0.702246 0.527893 O\n0.934424 0.341109 0.354530 O\n0.658891 0.065576 0.645470 O\n0.059902 0.662869 0.141846 O\n0.337131 0.940098 0.858154 O\n",
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{
"id": "mp-11155",
"created_at": "2022-09-04T14:48:06.586818Z",
"structure_string": "Nd3 Mg3 Ga3\n1.0\n3.741629 -6.480692 0.000000\n3.741629 6.480692 0.000000\n0.000000 0.000000 4.541026\nNd Mg Ga\n3 3 3\ndirect\n0.000000 0.422770 0.000000 Nd\n0.577230 0.577230 0.000000 Nd\n0.422770 0.000000 0.000000 Nd\n0.000000 0.757231 0.500000 Mg\n0.242769 0.242769 0.500000 Mg\n0.757231 0.000000 0.500000 Mg\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
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"formula_full": "Nd3 Mg3 Ga3",
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{
"id": "mp-21724",
"created_at": "2022-09-04T14:48:06.586972Z",
"structure_string": "Zn8 Si8 Pb8 O32\n1.0\n5.145587 0.000000 0.000000\n0.000000 8.366713 0.000000\n0.000000 0.000000 19.303352\nZn Si Pb O\n8 8 8 32\ndirect\n0.721125 0.000327 0.442281 Zn\n0.221125 0.999673 0.557719 Zn\n0.221125 0.499673 0.942281 Zn\n0.721125 0.500327 0.057719 Zn\n0.719928 0.319787 0.344478 Zn\n0.219928 0.680213 0.655522 Zn\n0.219928 0.180213 0.844478 Zn\n0.719928 0.819787 0.155522 Zn\n0.210694 0.229616 0.427456 Si\n0.710694 0.770384 0.572544 Si\n0.710694 0.270384 0.927456 Si\n0.210694 0.729616 0.072544 Si\n0.726155 0.701326 0.322242 Si\n0.226155 0.298674 0.677758 Si\n0.226155 0.798674 0.822242 Si\n0.726155 0.201326 0.177758 Si\n0.286593 0.647277 0.440501 Pb\n0.786593 0.352723 0.559499 Pb\n0.786593 0.852723 0.940501 Pb\n0.286593 0.147277 0.059499 Pb\n0.253314 0.541081 0.231762 Pb\n0.753314 0.458919 0.768238 Pb\n0.753314 0.958919 0.731762 Pb\n0.253314 0.041081 0.268238 Pb\n0.528053 0.201624 0.419855 O\n0.028053 0.798376 0.580145 O\n0.028053 0.298376 0.919855 O\n0.528053 0.701624 0.080145 O\n0.147910 0.388803 0.473887 O\n0.647910 0.611197 0.526113 O\n0.647910 0.111197 0.973887 O\n0.147910 0.888803 0.026113 O\n0.081782 0.069923 0.465485 O\n0.581782 0.930077 0.534515 O\n0.581782 0.430077 0.965485 O\n0.081782 0.569923 0.034515 O\n0.083864 0.245844 0.349014 O\n0.583864 0.754156 0.650986 O\n0.583864 0.254156 0.849014 O\n0.083864 0.745844 0.150986 O\n0.040485 0.676060 0.319305 O\n0.540485 0.323940 0.680695 O\n0.540485 0.823940 0.819305 O\n0.040485 0.176060 0.180695 O\n0.577962 0.537381 0.353169 O\n0.077962 0.462619 0.646831 O\n0.077962 0.962619 0.853169 O\n0.577962 0.037381 0.146831 O\n0.598677 0.222800 0.256400 O\n0.098677 0.777200 0.743600 O\n0.098677 0.277200 0.756400 O\n0.598677 0.722800 0.243600 O\n0.634459 0.349420 0.128721 O\n0.134459 0.650580 0.871279 O\n0.134459 0.150580 0.628721 O\n0.634459 0.849420 0.371279 O\n",
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{
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"structure_string": "Cs2 Mn3 S4\n1.0\n2.995926 -7.016728 0.000000\n2.995926 7.016728 0.000000\n0.000000 0.000000 5.986506\nCs Mn S\n2 3 4\ndirect\n0.500000 0.000000 0.246517 Cs\n0.000000 0.500000 0.753483 Cs\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.166709 0.351773 0.260122 S\n0.648227 0.833291 0.739878 S\n0.833291 0.648227 0.260122 S\n0.351773 0.166709 0.739878 S\n",
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{
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"structure_string": "Nd14 V2 Se16 O8\n1.0\n4.047925 0.000000 0.000000\n0.000000 14.482933 0.000000\n0.000000 0.000000 15.847631\nNd V Se O\n14 2 16 8\ndirect\n0.000000 0.790752 0.881551 Nd\n0.500000 0.993224 0.811035 Nd\n0.000000 0.290752 0.618449 Nd\n0.000000 0.000000 0.500000 Nd\n0.500000 0.493224 0.688965 Nd\n0.500000 0.219678 0.336171 Nd\n0.500000 0.506776 0.311035 Nd\n0.000000 0.209248 0.118449 Nd\n0.500000 0.780322 0.663829 Nd\n0.500000 0.006776 0.188965 Nd\n0.000000 0.500000 0.000000 Nd\n0.000000 0.709248 0.381551 Nd\n0.500000 0.719678 0.163829 Nd\n0.500000 0.280322 0.836171 Nd\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.381810 0.468514 Se\n0.500000 0.118190 0.968514 Se\n0.000000 0.656014 0.735579 Se\n0.500000 0.881810 0.031486 Se\n0.500000 0.854189 0.471836 Se\n0.000000 0.156014 0.764421 Se\n0.000000 0.843986 0.235579 Se\n0.000000 0.343986 0.264421 Se\n0.000000 0.569797 0.172597 Se\n0.500000 0.354189 0.028164 Se\n0.000000 0.069797 0.327403 Se\n0.500000 0.645811 0.971836 Se\n0.000000 0.430203 0.827403 Se\n0.000000 0.930203 0.672597 Se\n0.500000 0.145811 0.528164 Se\n0.500000 0.618190 0.531486 Se\n0.000000 0.544731 0.382054 O\n0.000000 0.455269 0.617946 O\n0.500000 0.827532 0.811951 O\n0.000000 0.044731 0.117946 O\n0.000000 0.955269 0.882054 O\n0.500000 0.172468 0.188049 O\n0.500000 0.327532 0.688049 O\n0.500000 0.672468 0.311951 O\n",
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{
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{
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"id": "mp-573390",
"created_at": "2022-09-04T14:48:06.597380Z",
"structure_string": "Np4 Si8 Mo6\n1.0\n6.780874 -0.002045 0.000000\n-2.319350 6.466890 0.000000\n0.000000 0.000000 6.888468\nNp Si Mo\n4 8 6\ndirect\n0.555642 0.682428 0.160639 Np\n0.944358 0.317572 0.660639 Np\n0.055642 0.682428 0.339361 Np\n0.444358 0.317572 0.839361 Np\n0.627707 0.409478 0.456132 Si\n0.127707 0.409478 0.043868 Si\n0.867020 0.999441 0.366785 Si\n0.367020 0.999441 0.133215 Si\n0.872293 0.590522 0.956132 Si\n0.132980 0.000559 0.633215 Si\n0.372293 0.590522 0.543868 Si\n0.632980 0.000559 0.866785 Si\n0.247533 0.251022 0.335776 Mo\n0.752467 0.748978 0.664224 Mo\n0.747533 0.251022 0.164224 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.252467 0.748978 0.835776 Mo\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Np",
"Si",
"Mo"
],
"chemical_system": "Mo-Np-Si",
"density": 9.61200969901843,
"density_atomic": 0.059595804750813004,
"volume": 302.0346830664191,
"volume_molar": 10.104974310155358,
"formula_full": "Np4 Si8 Mo6",
"formula_reduced": "Np2Si4Mo3",
"formula_anonymous": "A2B3C4",
"energy": -166.87552233,
"energy_per_atom": -9.270862351666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.44352233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.6575905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.147000Z",
"spacegroup": 14
},
{
"id": "mp-758443",
"created_at": "2022-09-04T14:48:06.607086Z",
"structure_string": "Li4 V4 P4 O20\n1.0\n9.133057 0.000000 0.000000\n0.000000 6.669818 0.000000\n0.000000 0.141520 7.762203\nLi V P O\n4 4 4 20\ndirect\n0.254617 0.458389 0.792445 Li\n0.245383 0.458389 0.292445 Li\n0.754617 0.541611 0.707555 Li\n0.745383 0.541611 0.207555 Li\n0.471362 0.880882 0.823636 V\n0.028638 0.880882 0.323636 V\n0.971362 0.119118 0.676364 V\n0.528638 0.119118 0.176364 V\n0.796048 0.855590 0.991884 P\n0.703952 0.855590 0.491884 P\n0.296048 0.144410 0.508116 P\n0.203952 0.144410 0.008116 P\n0.369417 0.984003 0.620900 O\n0.130583 0.984003 0.120900 O\n0.873967 0.923888 0.514567 O\n0.626033 0.923888 0.014567 O\n0.643876 0.859315 0.678507 O\n0.856124 0.859315 0.178507 O\n0.399262 0.658319 0.861390 O\n0.100738 0.658319 0.361390 O\n0.799152 0.639152 0.934817 O\n0.700848 0.639152 0.434817 O\n0.299152 0.360848 0.565183 O\n0.200848 0.360848 0.065183 O\n0.899262 0.341681 0.638610 O\n0.600738 0.341681 0.138610 O\n0.143876 0.140685 0.821493 O\n0.356124 0.140685 0.321493 O\n0.373967 0.076112 0.985433 O\n0.126033 0.076112 0.485433 O\n0.869417 0.015997 0.879100 O\n0.630583 0.015997 0.379100 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.371938344146016,
"density_atomic": 0.06767602316110387,
"volume": 472.84102264436376,
"volume_molar": 8.898484985833456,
"formula_full": "Li4 V4 P4 O20",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -247.01837949,
"energy_per_atom": -7.7193243590625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.47837949,
"band_gap": 2.3559,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.088000Z",
"spacegroup": 14
}
]
}