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{
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{
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"formula_full": "Sr4 Ca4 Nd2 Mn10 O30",
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"updated_at": "2021-11-28T01:34:27.737000Z",
"spacegroup": 1
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{
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"created_at": "2022-09-04T14:39:12.033736Z",
"structure_string": "Zn1 Cu3 W4 O12\n1.0\n6.668497 0.000000 0.000000\n-2.172454 6.306085 0.000000\n-2.223502 -3.132525 5.460048\nZn Cu W O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.000000 W\n0.480613 0.305185 0.174798 O\n0.519387 0.694815 0.825202 O\n0.894884 0.712282 0.198449 O\n0.190126 0.479428 0.311679 O\n0.701419 0.182569 0.882168 O\n0.699889 0.820311 0.518653 O\n0.192134 0.889375 0.711072 O\n0.298581 0.817431 0.117832 O\n0.105116 0.287718 0.801551 O\n0.809874 0.520572 0.688321 O\n0.300111 0.179689 0.481347 O\n0.807866 0.110625 0.288928 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Cu-O-W-Zn",
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"volume": 229.6065331184051,
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"formula_full": "Zn1 Cu3 W4 O12",
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"spacegroup": 2
},
{
"id": "mp-1246475",
"created_at": "2022-09-04T14:39:12.040478Z",
"structure_string": "Ga4 Fe4 N8\n1.0\n5.427438 0.000000 0.000000\n0.000000 6.286087 0.000000\n0.000000 0.000000 5.100552\nGa Fe N\n4 4 8\ndirect\n0.587381 0.377326 0.006077 Ga\n0.412619 0.622674 0.506077 Ga\n0.912619 0.877326 0.506077 Ga\n0.087381 0.122674 0.006077 Ga\n0.573456 0.875477 0.001759 Fe\n0.426544 0.124523 0.501759 Fe\n0.926544 0.375477 0.501759 Fe\n0.073456 0.624523 0.001759 Fe\n0.597234 0.367699 0.395854 N\n0.402766 0.632301 0.895854 N\n0.902766 0.867699 0.895854 N\n0.097234 0.132301 0.395854 N\n0.577330 0.878226 0.366310 N\n0.422669 0.121774 0.866310 N\n0.922670 0.378226 0.866310 N\n0.077330 0.621774 0.366310 N\n",
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"elements": [
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],
"chemical_system": "Fe-Ga-N",
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"volume": 174.01730479683587,
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"formula_full": "Ga4 Fe4 N8",
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{
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"created_at": "2022-09-04T14:39:12.093522Z",
"structure_string": "Er1 Tl1\n1.0\n3.527030 0.000000 0.000000\n0.000000 3.527030 0.000000\n0.000000 0.000000 4.294952\nEr Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Tl\n",
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"formula_full": "Er1 Tl1",
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"updated_at": "2021-11-28T01:34:24.024000Z",
"spacegroup": 123
},
{
"id": "mp-11388",
"created_at": "2022-09-04T14:39:15.849461Z",
"structure_string": "Ga1 Ir1\n1.0\n3.060466 0.000000 0.000000\n0.000000 3.060466 0.000000\n0.000000 0.000000 3.060466\nGa Ir\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ir\n",
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"updated_at": "2021-11-28T01:34:29.688000Z",
"spacegroup": 221
},
{
"id": "mp-1518352",
"created_at": "2022-09-04T14:39:12.046360Z",
"structure_string": "Ca1 Eu1 Zr1 V1 O6\n1.0\n0.000000 -4.015764 -4.015764\n4.015764 0.000000 -4.015764\n4.015764 -4.015764 -0.000000\nCa Eu Zr V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.741636 0.258364 0.258364 O\n0.258364 0.741636 0.741636 O\n0.741636 0.258364 0.741636 O\n0.258364 0.741636 0.258364 O\n0.741636 0.741636 0.258364 O\n0.258364 0.258364 0.741636 O\n",
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],
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"density_atomic": 0.07720856096788106,
"volume": 129.51931592352852,
"volume_molar": 7.7998355163039825,
"formula_full": "Ca1 Eu1 Zr1 V1 O6",
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"updated_at": "2021-11-28T01:34:36.821000Z",
"spacegroup": 216
},
{
"id": "mp-1096003",
"created_at": "2022-09-04T14:39:12.047638Z",
"structure_string": "Ba1 Li2 Tl1\n1.0\n-6.622784 6.711527 9.331458\n6.622784 -6.711527 9.331458\n6.622784 6.711527 -9.331458\nBa Li Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.715138 0.000000 0.715138 Li\n0.284862 0.000000 0.284862 Li\n0.500000 0.000000 0.500000 Tl\n",
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{
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"created_at": "2022-09-04T14:39:06.079292Z",
"structure_string": "Nd2 Ni24 B12\n1.0\n3.698562 -4.809122 0.000000\n3.698562 4.809122 0.000000\n0.000000 0.000000 11.046656\nNd Ni B\n2 24 12\ndirect\n0.835298 0.835298 0.498437 Nd\n0.164702 0.164702 0.998437 Nd\n0.566117 0.566117 0.918321 Ni\n0.433883 0.433883 0.418321 Ni\n0.778824 0.778824 0.099616 Ni\n0.221176 0.221176 0.599616 Ni\n0.541731 0.804455 0.734636 Ni\n0.804455 0.541731 0.734636 Ni\n0.458269 0.195545 0.234636 Ni\n0.195545 0.458269 0.234636 Ni\n0.145652 0.881014 0.755665 Ni\n0.881014 0.145652 0.755665 Ni\n0.854348 0.118986 0.255665 Ni\n0.118986 0.854348 0.255665 Ni\n0.659943 0.273068 0.567814 Ni\n0.273068 0.659943 0.567814 Ni\n0.340057 0.726932 0.067814 Ni\n0.726932 0.340057 0.067814 Ni\n0.628974 0.994400 0.936825 Ni\n0.994400 0.628974 0.936825 Ni\n0.371026 0.005600 0.436825 Ni\n0.005600 0.371026 0.436825 Ni\n0.474145 0.212049 0.774956 Ni\n0.212049 0.474145 0.774956 Ni\n0.525855 0.787951 0.274956 Ni\n0.787951 0.525855 0.274956 Ni\n0.835564 0.835564 0.835495 B\n0.164436 0.164436 0.335495 B\n0.488574 0.488574 0.654781 B\n0.511426 0.511426 0.154781 B\n0.324113 0.752771 0.885696 B\n0.752771 0.324113 0.885696 B\n0.675887 0.247229 0.385696 B\n0.247229 0.675887 0.385696 B\n0.401071 0.988002 0.622582 B\n0.988002 0.401071 0.622582 B\n0.598929 0.011998 0.122582 B\n0.011998 0.598929 0.122582 B\n",
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{
"id": "mp-581678",
"created_at": "2022-09-04T14:39:15.434794Z",
"structure_string": "Li2 Eu4 Si6\n1.0\n4.300685 0.000212 -1.278261\n-0.560783 7.576157 -1.896462\n0.028600 -0.029133 7.981724\nLi Eu Si\n2 4 6\ndirect\n0.213352 0.265247 0.426723 Li\n0.786648 0.734753 0.573277 Li\n0.622099 0.935020 0.244284 Eu\n0.386671 0.569198 0.773396 Eu\n0.377901 0.064980 0.755716 Eu\n0.613329 0.430802 0.226604 Eu\n0.795623 0.284732 0.591609 Si\n0.954963 0.853499 0.911122 Si\n0.045037 0.146501 0.088878 Si\n0.953950 0.350641 0.908002 Si\n0.204377 0.715268 0.408391 Si\n0.046050 0.649359 0.091998 Si\n",
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"volume": 260.08525136178343,
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"formula_full": "Li2 Eu4 Si6",
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{
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"created_at": "2022-09-04T14:39:17.698315Z",
"structure_string": "Sr4 Ce1 Nd3 Nb2 Cu4 O20\n1.0\n2.794874 -14.532938 0.000000\n2.794874 14.532938 0.000000\n0.000000 0.000000 5.590158\nSr Ce Nd Nb Cu O\n4 1 3 2 4 20\ndirect\n0.081074 0.918926 0.500000 Sr\n0.581895 0.418105 0.000000 Sr\n0.418310 0.581690 0.000000 Sr\n0.918308 0.081692 0.500000 Sr\n0.708091 0.291909 0.000000 Ce\n0.205035 0.794965 0.500000 Nd\n0.794224 0.205776 0.500000 Nd\n0.294219 0.705781 0.000000 Nd\n0.499954 0.500046 0.500000 Nb\n0.999954 0.000046 0.000000 Nb\n0.142791 0.857209 0.000000 Cu\n0.642692 0.357308 0.500000 Cu\n0.357559 0.642441 0.500000 Cu\n0.857647 0.142353 0.000000 Cu\n0.068368 0.931632 0.000000 O\n0.568444 0.431556 0.500000 O\n0.431871 0.568129 0.500000 O\n0.931785 0.068215 0.000000 O\n0.400215 0.104482 0.753048 O\n0.895518 0.599785 0.246952 O\n0.895518 0.599785 0.753048 O\n0.400215 0.104482 0.246952 O\n0.103152 0.397248 0.749637 O\n0.602752 0.896848 0.250363 O\n0.602752 0.896848 0.749637 O\n0.103152 0.397248 0.250363 O\n0.504634 0.007634 0.756104 O\n0.992366 0.495366 0.243896 O\n0.992366 0.495366 0.756104 O\n0.504634 0.007634 0.243896 O\n0.249941 0.249687 0.749881 O\n0.750313 0.750059 0.250119 O\n0.750313 0.750059 0.749881 O\n0.249941 0.249687 0.250119 O\n",
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{
"id": "mp-771168",
"created_at": "2022-09-04T14:39:05.624810Z",
"structure_string": "Na4 Si2 Bi2 C2 O14\n1.0\n6.955854 0.000000 0.000000\n0.000000 5.357678 0.000000\n0.000000 0.191287 9.309595\nNa Si Bi C O\n4 2 2 2 14\ndirect\n0.007306 0.231296 0.779254 Na\n0.492694 0.231296 0.779254 Na\n0.507306 0.768704 0.220746 Na\n0.992694 0.768704 0.220746 Na\n0.250000 0.709621 0.583667 Si\n0.750000 0.290379 0.416333 Si\n0.750000 0.785331 0.634074 Bi\n0.250000 0.214669 0.365926 Bi\n0.750000 0.727998 0.931705 C\n0.250000 0.272002 0.068295 C\n0.250000 0.295511 0.934027 O\n0.750000 0.947958 0.864752 O\n0.750000 0.531144 0.846690 O\n0.064801 0.824512 0.670303 O\n0.435199 0.824512 0.670303 O\n0.750000 0.197910 0.587794 O\n0.250000 0.401015 0.587982 O\n0.750000 0.598985 0.412018 O\n0.250000 0.802090 0.412206 O\n0.564801 0.175488 0.329697 O\n0.935199 0.175488 0.329697 O\n0.250000 0.468856 0.153310 O\n0.250000 0.052042 0.135248 O\n0.750000 0.704489 0.065973 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Si",
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-Na-O-Si",
"density": 3.896467569963012,
"density_atomic": 0.06917567207038663,
"volume": 346.94278034017316,
"volume_molar": 8.705576078642848,
"formula_full": "Na4 Si2 Bi2 C2 O14",
"formula_reduced": "Na2SiBiCO7",
"formula_anonymous": "ABCD2E7",
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"formation_energy": null,
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"energy_uncorrected": -154.54669996,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:39.637000Z",
"spacegroup": 11
},
{
"id": "mp-571165",
"created_at": "2022-09-04T14:39:25.743528Z",
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"elements": [
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],
"chemical_system": "C-Dy-Fe",
"density": 8.332948277362762,
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"volume": 891.8229802045898,
"volume_molar": 7.898063999698137,
"formula_full": "Dy8 Fe56 C4",
"formula_reduced": "Dy2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -552.87711508,
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"formation_energy": null,
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"energy_uncorrected": -552.87711508,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 120.1574933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.950000Z",
"spacegroup": 136
}
]
}