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{
"id": "mp-1184186",
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{
"id": "mp-1180457",
"created_at": "2022-09-04T14:40:20.860907Z",
"structure_string": "Mg1 Hg3 Cl8 O6\n1.0\n6.350917 0.000000 0.000000\n1.296890 8.156914 0.000000\n0.391699 1.587512 8.830046\nMg Hg Cl O\n1 3 8 6\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Hg\n0.747323 0.569437 0.859114 Hg\n0.252677 0.430563 0.140886 Hg\n0.316415 0.818890 0.014336 Cl\n0.683585 0.181110 0.985664 Cl\n0.203745 0.374577 0.898093 Cl\n0.796255 0.625423 0.101907 Cl\n0.985506 0.139566 0.339795 Cl\n0.014494 0.860434 0.660205 Cl\n0.315949 0.478310 0.382149 Cl\n0.684051 0.521690 0.617851 Cl\n0.740439 0.798086 0.469883 O\n0.259561 0.201914 0.530117 O\n0.282897 0.080404 0.323313 O\n0.717103 0.919596 0.676687 O\n0.269497 0.860242 0.626899 O\n0.730503 0.139758 0.373101 O\n",
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{
"id": "mp-1206868",
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"structure_string": "Nd2 Cu3 Sn3\n1.0\n2.991348 0.000000 0.000000\n0.000000 2.991348 0.000000\n0.000000 0.000000 22.720042\nNd Cu Sn\n2 3 3\ndirect\n0.500000 0.500000 0.756919 Nd\n0.500000 0.500000 0.243081 Nd\n0.500000 0.500000 0.117732 Cu\n0.500000 0.500000 0.882268 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.388342 Sn\n0.500000 0.500000 0.611658 Sn\n0.500000 0.500000 0.000000 Sn\n",
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"formula_full": "Nd2 Cu3 Sn3",
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{
"id": "mp-672698",
"created_at": "2022-09-04T14:43:18.924962Z",
"structure_string": "Ge1 Te1\n1.0\n3.704259 0.000000 0.000000\n0.000000 3.704259 0.000000\n0.000000 0.000000 3.704259\nGe Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Te\n",
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"updated_at": "2021-11-28T01:36:09.817000Z",
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{
"id": "mp-975822",
"created_at": "2022-09-04T14:46:54.707264Z",
"structure_string": "Pr1 Nd1 Zn2\n1.0\n0.000000 3.704277 3.704277\n3.704277 0.000000 3.704277\n3.704277 3.704277 0.000000\nPr Nd Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"updated_at": "2021-11-28T01:37:46.862000Z",
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{
"id": "mp-22293",
"created_at": "2022-09-04T14:47:32.642878Z",
"structure_string": "Pr4 Zn4 Sn4\n1.0\n2.300782 -3.985072 0.000000\n2.300782 3.985072 0.000000\n0.000000 0.000000 16.631455\nPr Zn Sn\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.250000 Pr\n0.000000 0.000000 0.750000 Pr\n0.333333 0.666667 0.344883 Zn\n0.666667 0.333333 0.655117 Zn\n0.666667 0.333333 0.844883 Zn\n0.333333 0.666667 0.155117 Zn\n0.333333 0.666667 0.884253 Sn\n0.666667 0.333333 0.115747 Sn\n0.666667 0.333333 0.384253 Sn\n0.333333 0.666667 0.615747 Sn\n",
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{
"id": "mp-1023401",
"created_at": "2022-09-04T14:47:38.614385Z",
"structure_string": "K2 Mg12 Al2\n1.0\n5.191106 0.000000 0.000000\n0.000000 6.796894 0.000000\n0.000000 0.000000 11.525128\nK Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.835670 K\n0.500000 0.000000 0.335670 K\n0.500000 0.242864 0.082470 Mg\n0.500000 0.757136 0.082470 Mg\n0.000000 0.227045 0.916498 Mg\n0.000000 0.772955 0.916498 Mg\n0.000000 0.500000 0.169449 Mg\n0.000000 0.500000 0.654638 Mg\n0.500000 0.742864 0.582470 Mg\n0.500000 0.257136 0.582470 Mg\n0.000000 0.727045 0.416498 Mg\n0.000000 0.272955 0.416498 Mg\n0.000000 0.000000 0.669449 Mg\n0.000000 0.000000 0.154638 Mg\n0.500000 0.500000 0.342311 Al\n0.500000 0.000000 0.842311 Al\n",
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{
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{
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"structure_string": "Na12 Mn2 Se8\n1.0\n4.710436 -8.158715 0.000000\n4.710436 8.158715 0.000000\n0.000000 0.000000 7.274882\nNa Mn Se\n12 2 8\ndirect\n0.147960 0.852040 0.539602 Na\n0.295919 0.147960 0.039602 Na\n0.852040 0.704081 0.039602 Na\n0.147960 0.295919 0.539602 Na\n0.704081 0.852040 0.539602 Na\n0.852040 0.147960 0.039602 Na\n0.531057 0.468943 0.370529 Na\n0.062114 0.531057 0.870529 Na\n0.468943 0.937886 0.870529 Na\n0.531057 0.062114 0.370529 Na\n0.937886 0.468943 0.370529 Na\n0.468943 0.531057 0.870529 Na\n0.333333 0.666667 0.251459 Mn\n0.666667 0.333333 0.751459 Mn\n0.333333 0.666667 0.600775 Se\n0.666667 0.333333 0.100775 Se\n0.185837 0.814163 0.143224 Se\n0.371674 0.185837 0.643224 Se\n0.814163 0.628326 0.643224 Se\n0.185837 0.371674 0.143224 Se\n0.628326 0.814163 0.143224 Se\n0.814163 0.185837 0.643224 Se\n",
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{
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"structure_string": "In4 Ag4 S8\n1.0\n6.805738 0.000000 0.000000\n0.000000 7.153017 0.000000\n0.000000 0.000000 8.353621\nIn Ag S\n4 4 8\ndirect\n0.612927 0.072853 0.128970 In\n0.112927 0.927147 0.871030 In\n0.112927 0.427147 0.628970 In\n0.612927 0.572853 0.371030 In\n0.120636 0.912147 0.369276 Ag\n0.620636 0.587853 0.869276 Ag\n0.620636 0.087853 0.630724 Ag\n0.120636 0.412147 0.130724 Ag\n0.982638 0.576261 0.380081 S\n0.482638 0.423739 0.619919 S\n0.482638 0.923739 0.880081 S\n0.982638 0.076261 0.119919 S\n0.998799 0.592917 0.875940 S\n0.998799 0.092917 0.624060 S\n0.498799 0.907083 0.375940 S\n0.498799 0.407083 0.124060 S\n",
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{
"id": "mp-771321",
"created_at": "2022-09-04T14:43:53.170535Z",
"structure_string": "Cs16 Ge4 O16\n1.0\n19.728175 0.000000 0.000000\n0.000000 7.091255 0.000000\n0.000000 2.793532 6.540539\nCs Ge O\n16 4 16\ndirect\n0.810015 0.819559 0.678065 Cs\n0.014564 0.784674 0.754222 Cs\n0.215056 0.690743 0.828285 Cs\n0.420163 0.660973 0.782458 Cs\n0.689985 0.819559 0.178065 Cs\n0.485436 0.784674 0.254222 Cs\n0.284944 0.690743 0.328285 Cs\n0.079837 0.660973 0.282458 Cs\n0.920163 0.339027 0.717542 Cs\n0.715056 0.309257 0.671715 Cs\n0.514564 0.215326 0.745778 Cs\n0.310015 0.180441 0.821935 Cs\n0.579837 0.339027 0.217542 Cs\n0.784944 0.309257 0.171715 Cs\n0.985436 0.215326 0.245778 Cs\n0.189985 0.180441 0.321935 Cs\n0.623494 0.741409 0.704426 Ge\n0.876506 0.741409 0.204426 Ge\n0.123494 0.258591 0.795574 Ge\n0.376506 0.258591 0.295574 Ge\n0.662349 0.980143 0.539746 O\n0.555772 0.783465 0.853723 O\n0.837651 0.980143 0.039746 O\n0.944228 0.783465 0.353723 O\n0.685621 0.577850 0.885799 O\n0.595022 0.602436 0.551887 O\n0.095022 0.397564 0.948113 O\n0.814379 0.577850 0.385799 O\n0.185621 0.422150 0.614201 O\n0.904978 0.602436 0.051887 O\n0.404978 0.397564 0.448113 O\n0.314379 0.422150 0.114201 O\n0.055772 0.216535 0.646277 O\n0.162349 0.019857 0.960254 O\n0.444228 0.216535 0.146277 O\n0.337651 0.019857 0.460254 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Ge",
"O"
],
"chemical_system": "Cs-Ge-O",
"density": 4.8509926437460384,
"density_atomic": 0.03934403943109236,
"volume": 915.0051830100172,
"volume_molar": 15.30636113393301,
"formula_full": "Cs16 Ge4 O16",
"formula_reduced": "Cs4GeO4",
"formula_anonymous": "AB4C4",
"energy": -178.7612168,
"energy_per_atom": -4.965589355555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.7692168,
"band_gap": 2.742,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.898000Z",
"spacegroup": 14
}
]
}