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{
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"results": [
{
"id": "mp-449",
"created_at": "2022-09-04T14:42:22.080181Z",
"structure_string": "Fe10 Si6\n1.0\n3.349200 -5.800985 0.000000\n3.349200 5.800985 0.000000\n0.000000 0.000000 4.686311\nFe Si\n10 6\ndirect\n0.000000 0.761438 0.750000 Fe\n0.000000 0.238562 0.250000 Fe\n0.761438 0.761438 0.250000 Fe\n0.761438 0.000000 0.750000 Fe\n0.238562 0.238562 0.750000 Fe\n0.238562 0.000000 0.250000 Fe\n0.333333 0.666667 0.500000 Fe\n0.666667 0.333333 0.000000 Fe\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.000000 Fe\n0.395401 0.000000 0.750000 Si\n0.395401 0.395401 0.250000 Si\n0.000000 0.604599 0.250000 Si\n0.000000 0.395401 0.750000 Si\n0.604599 0.604599 0.750000 Si\n0.604599 0.000000 0.250000 Si\n",
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{
"id": "mp-559920",
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{
"id": "mp-1209611",
"created_at": "2022-09-04T14:42:22.099371Z",
"structure_string": "Rb8 Ti4 Si12 O40\n1.0\n7.317170 0.000000 0.000000\n0.000000 10.209031 0.000000\n0.000000 0.000000 13.072582\nRb Ti Si O\n8 4 12 40\ndirect\n0.198612 0.286350 0.376041 Rb\n0.301388 0.713650 0.876041 Rb\n0.801388 0.786350 0.123959 Rb\n0.698612 0.213650 0.623959 Rb\n0.231614 0.438485 0.088210 Rb\n0.268386 0.561515 0.588210 Rb\n0.768386 0.938485 0.411790 Rb\n0.731614 0.061515 0.911790 Rb\n0.258031 0.055415 0.786951 Ti\n0.241969 0.944585 0.286951 Ti\n0.741969 0.555415 0.713049 Ti\n0.758031 0.444585 0.213049 Ti\n0.527675 0.166748 0.177829 Si\n0.972325 0.833252 0.677829 Si\n0.472325 0.666748 0.322171 Si\n0.027675 0.333252 0.822171 Si\n0.064938 0.645676 0.328013 Si\n0.435062 0.354324 0.828013 Si\n0.935062 0.145676 0.171987 Si\n0.564938 0.854324 0.671987 Si\n0.241068 0.040196 0.048617 Si\n0.258932 0.959804 0.548617 Si\n0.758932 0.540196 0.451383 Si\n0.741068 0.459804 0.951383 Si\n0.066745 0.802195 0.305091 O\n0.433255 0.197805 0.805091 O\n0.933255 0.302195 0.194909 O\n0.566745 0.697805 0.694909 O\n0.233405 0.002069 0.430624 O\n0.266595 0.997931 0.930624 O\n0.766595 0.502069 0.069376 O\n0.733405 0.497931 0.569376 O\n0.039609 0.112945 0.062716 O\n0.460391 0.887055 0.562716 O\n0.960391 0.612945 0.437284 O\n0.539609 0.387055 0.937284 O\n0.074123 0.295073 0.589407 O\n0.425877 0.704927 0.089407 O\n0.925877 0.795073 0.910593 O\n0.574123 0.204927 0.410593 O\n0.423698 0.094674 0.272507 O\n0.076302 0.905326 0.772507 O\n0.576302 0.594674 0.227493 O\n0.923698 0.405326 0.727493 O\n0.032782 0.065423 0.263759 O\n0.467218 0.934577 0.763759 O\n0.967218 0.565423 0.236241 O\n0.532782 0.434577 0.736241 O\n0.559126 0.322036 0.196276 O\n0.940874 0.677964 0.696276 O\n0.440874 0.822036 0.303724 O\n0.059126 0.177964 0.803724 O\n0.399858 0.151421 0.074691 O\n0.100142 0.848579 0.574691 O\n0.600142 0.651421 0.425309 O\n0.899858 0.348579 0.925309 O\n0.723802 0.091049 0.153817 O\n0.776198 0.908951 0.653817 O\n0.276198 0.591049 0.346183 O\n0.223802 0.408951 0.846183 O\n0.245812 0.075572 0.635020 O\n0.254188 0.924428 0.135020 O\n0.754188 0.575572 0.864980 O\n0.745812 0.424428 0.364980 O\n",
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{
"id": "mp-1202538",
"created_at": "2022-09-04T14:42:22.198841Z",
"structure_string": "Tb6 Ge26 Ir8\n1.0\n9.056141 0.000000 0.000000\n0.000000 9.056141 0.000000\n0.000000 0.000000 9.056141\nTb Ge Ir\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Tb\n0.500000 0.250000 0.000000 Tb\n0.750000 0.000000 0.500000 Tb\n0.000000 0.500000 0.250000 Tb\n0.500000 0.750000 0.000000 Tb\n0.250000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.808647 0.353872 0.500000 Ge\n0.646128 0.500000 0.808647 Ge\n0.500000 0.191353 0.646128 Ge\n0.191353 0.646128 0.500000 Ge\n0.353872 0.500000 0.191353 Ge\n0.500000 0.808647 0.353872 Ge\n0.808647 0.646128 0.500000 Ge\n0.646128 0.500000 0.191353 Ge\n0.191353 0.353872 0.500000 Ge\n0.353872 0.500000 0.808647 Ge\n0.500000 0.808647 0.646128 Ge\n0.500000 0.191353 0.353872 Ge\n0.308647 0.000000 0.853872 Ge\n0.146128 0.308647 0.000000 Ge\n0.000000 0.146128 0.691353 Ge\n0.691353 0.000000 0.146128 Ge\n0.853872 0.691353 0.000000 Ge\n0.000000 0.853872 0.308647 Ge\n0.308647 0.000000 0.146128 Ge\n0.146128 0.691353 0.000000 Ge\n0.691353 0.000000 0.853872 Ge\n0.853872 0.308647 0.000000 Ge\n0.000000 0.146128 0.308647 Ge\n0.000000 0.853872 0.691353 Ge\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Zr8 Hg32 P16 Cl48\n1.0\n13.316852 0.000000 0.000000\n0.000000 13.617712 0.000000\n0.000000 0.000000 16.530004\nZr Hg P Cl\n8 32 16 48\ndirect\n0.301833 0.010462 0.886896 Zr\n0.801833 0.489538 0.113104 Zr\n0.698167 0.510462 0.613104 Zr\n0.198167 0.989538 0.386896 Zr\n0.698167 0.989538 0.113104 Zr\n0.198167 0.510462 0.886896 Zr\n0.301833 0.489538 0.386896 Zr\n0.801833 0.010462 0.613104 Zr\n0.730671 0.237470 0.872164 Hg\n0.230671 0.262530 0.127836 Hg\n0.269329 0.737470 0.627836 Hg\n0.769329 0.762530 0.372164 Hg\n0.269329 0.762530 0.127836 Hg\n0.769329 0.737470 0.872164 Hg\n0.730671 0.262530 0.372164 Hg\n0.230671 0.237470 0.627836 Hg\n0.478942 0.293651 0.995299 Hg\n0.978942 0.206349 0.004701 Hg\n0.521058 0.793651 0.504701 Hg\n0.021058 0.706349 0.495299 Hg\n0.521058 0.706349 0.004701 Hg\n0.021058 0.793651 0.995299 Hg\n0.478942 0.206349 0.495299 Hg\n0.978942 0.293651 0.504701 Hg\n0.479681 0.245848 0.745953 Hg\n0.979681 0.254152 0.254047 Hg\n0.520319 0.745848 0.754047 Hg\n0.020319 0.754152 0.245953 Hg\n0.520319 0.754152 0.254047 Hg\n0.020319 0.745848 0.745953 Hg\n0.479681 0.254152 0.245953 Hg\n0.979681 0.245848 0.754047 Hg\n0.589471 0.492177 0.855104 Hg\n0.089471 0.007823 0.144896 Hg\n0.410529 0.992177 0.644896 Hg\n0.910529 0.507823 0.355104 Hg\n0.410529 0.507823 0.144896 Hg\n0.910529 0.992177 0.855104 Hg\n0.589471 0.007823 0.355104 Hg\n0.089471 0.492177 0.644896 Hg\n0.901038 0.171878 0.872997 P\n0.401038 0.328122 0.127003 P\n0.098962 0.671878 0.627003 P\n0.598962 0.828122 0.372997 P\n0.098962 0.828122 0.127003 P\n0.598962 0.671878 0.872997 P\n0.901038 0.328122 0.372997 P\n0.401038 0.171878 0.627003 P\n0.564785 0.313150 0.864612 P\n0.064785 0.186850 0.135388 P\n0.435215 0.813150 0.635388 P\n0.935215 0.686850 0.364612 P\n0.435215 0.686850 0.135388 P\n0.935215 0.813150 0.864612 P\n0.564785 0.186850 0.364612 P\n0.064785 0.313150 0.635388 P\n0.359611 0.098006 0.010270 Cl\n0.859611 0.401994 0.989730 Cl\n0.640389 0.598006 0.489730 Cl\n0.140389 0.901994 0.510270 Cl\n0.640389 0.901994 0.989730 Cl\n0.140389 0.598006 0.010270 Cl\n0.359611 0.401994 0.510270 Cl\n0.859611 0.098006 0.489730 Cl\n0.127110 0.011874 0.947555 Cl\n0.627110 0.488126 0.052445 Cl\n0.872890 0.511874 0.552445 Cl\n0.372890 0.988126 0.447555 Cl\n0.872890 0.988126 0.052445 Cl\n0.372890 0.511874 0.947555 Cl\n0.127110 0.488126 0.447555 Cl\n0.627110 0.011874 0.552445 Cl\n0.265822 0.170185 0.821036 Cl\n0.765822 0.329815 0.178964 Cl\n0.734178 0.670185 0.678964 Cl\n0.234178 0.829815 0.321036 Cl\n0.734178 0.829815 0.178964 Cl\n0.234178 0.670185 0.821036 Cl\n0.265822 0.329815 0.321036 Cl\n0.765822 0.170185 0.678964 Cl\n0.228568 0.928916 0.765431 Cl\n0.728568 0.571084 0.234569 Cl\n0.771432 0.428916 0.734569 Cl\n0.271432 0.071084 0.265431 Cl\n0.771432 0.071084 0.234569 Cl\n0.271432 0.428916 0.765431 Cl\n0.228568 0.571084 0.265431 Cl\n0.728568 0.928916 0.734569 Cl\n0.335681 0.850019 0.953048 Cl\n0.835681 0.649981 0.046952 Cl\n0.664319 0.350019 0.546952 Cl\n0.164319 0.149981 0.453048 Cl\n0.664319 0.149981 0.046952 Cl\n0.164319 0.350019 0.953048 Cl\n0.335681 0.649981 0.453048 Cl\n0.835681 0.850019 0.546952 Cl\n0.472942 0.011898 0.827086 Cl\n0.972942 0.488102 0.172914 Cl\n0.527058 0.511898 0.672914 Cl\n0.027058 0.988102 0.327086 Cl\n0.527058 0.988102 0.172914 Cl\n0.027058 0.511898 0.827086 Cl\n0.472942 0.488102 0.327086 Cl\n0.972942 0.011898 0.672914 Cl\n",
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{
"id": "mp-1407285",
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"structure_string": "Zn4 Cu4 O8\n1.0\n2.945296 0.000000 0.000000\n-0.508569 8.082537 0.000000\n-1.308341 -0.213924 8.076457\nZn Cu O\n4 4 8\ndirect\n0.658454 0.925703 0.238696 Zn\n0.384642 0.094378 0.787883 Zn\n0.179686 0.296244 0.125353 Zn\n0.833897 0.726910 0.902205 Zn\n0.205787 0.815933 0.576855 Cu\n0.230944 0.602392 0.276186 Cu\n0.755285 0.419001 0.758985 Cu\n0.822783 0.204787 0.448708 Cu\n0.400839 0.262854 0.596607 O\n0.279409 0.583850 0.801579 O\n0.737562 0.432918 0.230715 O\n0.629633 0.756443 0.427941 O\n0.790441 0.905449 0.728016 O\n0.076323 0.798902 0.124334 O\n0.238498 0.113976 0.299694 O\n0.968208 0.220928 0.901859 O\n",
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{
"id": "mp-1220809",
"created_at": "2022-09-04T14:42:22.052929Z",
"structure_string": "Nb12 Tl1 Te15 As1\n1.0\n5.356130 -9.277089 0.000000\n5.356130 9.277089 0.000000\n0.000000 0.000000 7.322042\nNb Tl Te As\n12 1 15 1\ndirect\n0.437889 0.282041 0.000000 Nb\n0.437788 0.285884 0.500000 Nb\n0.717959 0.155848 0.000000 Nb\n0.714116 0.151903 0.500000 Nb\n0.844152 0.562111 0.000000 Nb\n0.848097 0.562212 0.500000 Nb\n0.220077 0.051965 0.765943 Nb\n0.220077 0.051965 0.234057 Nb\n0.948035 0.168112 0.765943 Nb\n0.948035 0.168112 0.234057 Nb\n0.831888 0.779923 0.765943 Nb\n0.831888 0.779923 0.234057 Nb\n0.333333 0.666667 0.000000 Tl\n0.397406 0.004287 0.000000 Te\n0.388382 0.004881 0.500000 Te\n0.995713 0.393118 0.000000 Te\n0.995119 0.383500 0.500000 Te\n0.606882 0.602594 0.000000 Te\n0.616500 0.611618 0.500000 Te\n0.269430 0.333845 0.751622 Te\n0.269430 0.333845 0.248378 Te\n0.666155 0.935585 0.751622 Te\n0.666155 0.935585 0.248378 Te\n0.064415 0.730570 0.751622 Te\n0.064415 0.730570 0.248378 Te\n0.000000 0.000000 0.500000 Te\n0.666667 0.333333 0.748988 Te\n0.666667 0.333333 0.251012 Te\n0.000000 0.000000 0.000000 As\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"Te",
"As"
],
"chemical_system": "As-Nb-Te-Tl",
"density": 7.549416345962411,
"density_atomic": 0.039854095225517375,
"volume": 727.6542055691224,
"volume_molar": 15.110469139804247,
"formula_full": "Nb12 Tl1 Te15 As1",
"formula_reduced": "Nb12TlTe15As",
"formula_anonymous": "ABC12D15",
"energy": -194.89517086,
"energy_per_atom": -6.720523133103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.56517086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.509000Z",
"spacegroup": 174
}
]
}