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{
"id": "mp-677072",
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"structure_string": "Ca1 In2 Te4\n1.0\n-4.142352 4.142352 3.559977\n4.142352 -4.142352 3.559977\n4.142352 4.142352 -3.559977\nCa In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.560631 0.060631 0.121263 Te\n0.439369 0.560631 0.500000 Te\n0.060631 0.939369 0.500000 Te\n0.939369 0.439369 0.878737 Te\n",
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{
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"structure_string": "Ta4 In12 O28\n1.0\n7.319310 0.000000 0.000000\n0.000000 7.493863 0.000000\n0.000000 0.000000 10.511796\nTa In O\n4 12 28\ndirect\n0.500758 0.742192 0.250000 Ta\n0.999242 0.242192 0.750000 Ta\n0.000758 0.757808 0.250000 Ta\n0.499242 0.257808 0.750000 Ta\n0.507517 0.797863 0.750000 In\n0.750554 0.984519 0.008640 In\n0.750554 0.984519 0.491360 In\n0.749446 0.484519 0.508640 In\n0.749446 0.484519 0.991360 In\n0.992483 0.297863 0.250000 In\n0.007517 0.702137 0.750000 In\n0.250554 0.515481 0.008640 In\n0.250554 0.515481 0.491360 In\n0.249446 0.015481 0.508640 In\n0.249446 0.015481 0.991360 In\n0.492483 0.202137 0.250000 In\n0.524647 0.043927 0.622866 O\n0.524647 0.043927 0.877134 O\n0.524442 0.576881 0.109750 O\n0.524442 0.576881 0.390250 O\n0.751045 0.316922 0.750000 O\n0.753738 0.738121 0.615976 O\n0.753738 0.738121 0.884024 O\n0.746262 0.238121 0.115976 O\n0.746262 0.238121 0.384024 O\n0.748955 0.816922 0.250000 O\n0.975558 0.076881 0.609750 O\n0.975558 0.076881 0.890250 O\n0.975353 0.543927 0.122866 O\n0.975353 0.543927 0.377134 O\n0.024647 0.456073 0.622866 O\n0.024647 0.456073 0.877134 O\n0.024442 0.923119 0.109750 O\n0.024442 0.923119 0.390250 O\n0.251045 0.183078 0.750000 O\n0.253738 0.761879 0.615976 O\n0.253738 0.761879 0.884024 O\n0.246262 0.261879 0.115976 O\n0.246262 0.261879 0.384024 O\n0.248955 0.683078 0.250000 O\n0.475558 0.423119 0.609750 O\n0.475558 0.423119 0.890250 O\n0.475353 0.956073 0.122866 O\n0.475353 0.956073 0.377134 O\n",
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"formula_full": "Ta4 In12 O28",
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{
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{
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"structure_string": "Zr6 Co1 As2\n1.0\n3.771209 -6.531926 0.000000\n3.771209 6.531926 0.000000\n0.000000 0.000000 3.580781\nZr Co As\n6 1 2\ndirect\n0.247175 0.000000 0.000000 Zr\n0.752825 0.752825 0.000000 Zr\n0.000000 0.247175 0.000000 Zr\n0.000000 0.586456 0.500000 Zr\n0.413544 0.413544 0.500000 Zr\n0.586456 0.000000 0.500000 Zr\n0.000000 0.000000 0.500000 Co\n0.333333 0.666667 0.000000 As\n0.666667 0.333333 0.000000 As\n",
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{
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{
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"id": "mp-1200075",
"created_at": "2022-09-04T14:48:08.225809Z",
"structure_string": "H26 Pt2 C6 N6 Cl4 O2\n1.0\n6.423020 0.000000 0.000000\n-1.090139 7.163962 0.000000\n-1.383447 -3.534340 11.462856\nH Pt C N Cl O\n26 2 6 6 4 2\ndirect\n0.438753 0.064857 0.287885 H\n0.561247 0.935143 0.712115 H\n0.605612 0.283226 0.326968 H\n0.394388 0.716774 0.673032 H\n0.682928 0.093007 0.361131 H\n0.317072 0.906993 0.638869 H\n0.838336 0.206862 0.563705 H\n0.161664 0.793138 0.436295 H\n0.818705 0.439800 0.610308 H\n0.181295 0.560200 0.389692 H\n0.729493 0.284127 0.682225 H\n0.270507 0.715873 0.317775 H\n0.336008 0.246866 0.941291 H\n0.663992 0.753134 0.058709 H\n0.330435 0.427871 0.075245 H\n0.669565 0.572129 0.924755 H\n0.310009 0.178300 0.071540 H\n0.689991 0.821700 0.928460 H\n0.745563 0.233608 0.056325 H\n0.254437 0.766392 0.943675 H\n0.970228 0.211434 0.152661 H\n0.029772 0.788566 0.847339 H\n0.944824 0.442288 0.134895 H\n0.055176 0.557712 0.865105 H\n0.050308 0.164677 0.817674 H\n0.949692 0.835323 0.182326 H\n0.441915 0.254601 0.506697 Pt\n0.558085 0.745399 0.493303 Pt\n0.265694 0.276680 0.021551 C\n0.734306 0.723320 0.978449 C\n0.916561 0.285118 0.089333 C\n0.083439 0.714882 0.910667 C\n0.936734 0.187429 0.880301 C\n0.063266 0.812571 0.119699 C\n0.555617 0.161083 0.352104 N\n0.444383 0.838917 0.647896 N\n0.742589 0.299627 0.601070 N\n0.257411 0.700373 0.398930 N\n0.034404 0.246266 0.992327 N\n0.965596 0.753734 0.007673 N\n0.323214 0.369373 0.683257 Cl\n0.676786 0.630627 0.316743 Cl\n0.105060 0.210555 0.397697 Cl\n0.894940 0.789445 0.602303 Cl\n0.739825 0.161159 0.847092 O\n0.260175 0.838841 0.152908 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"H",
"Pt",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Pt",
"density": 2.349476609359038,
"density_atomic": 0.08721123711482204,
"volume": 527.4549647706126,
"volume_molar": 6.905234874803196,
"formula_full": "H26 Pt2 C6 N6 Cl4 O2",
"formula_reduced": "H13PtC3N3Cl2O",
"formula_anonymous": "ABC2D3E3F13",
"energy": -246.8793308,
"energy_per_atom": -5.366941973913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.88333080000004,
"band_gap": 2.3108,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2087964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.637000Z",
"spacegroup": 2
},
{
"id": "mp-1221886",
"created_at": "2022-09-04T14:48:08.236544Z",
"structure_string": "Mn1 Cd1 Ga4 Se8\n1.0\n5.830245 0.000000 0.000000\n0.000000 5.830245 0.000000\n0.000000 0.000000 10.980736\nMn Cd Ga Se\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.251062 Ga\n0.500000 0.000000 0.748938 Ga\n0.245496 0.761194 0.368864 Se\n0.738483 0.272049 0.862340 Se\n0.754504 0.238806 0.368864 Se\n0.261517 0.727951 0.862340 Se\n0.727951 0.738483 0.137660 Se\n0.238806 0.245496 0.631136 Se\n0.272049 0.261517 0.137660 Se\n0.761194 0.754504 0.631136 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Cd",
"Ga",
"Se"
],
"chemical_system": "Cd-Ga-Mn-Se",
"density": 4.795467895515253,
"density_atomic": 0.037507919479916364,
"volume": 373.2545071580499,
"volume_molar": 16.05565129578717,
"formula_full": "Mn1 Cd1 Ga4 Se8",
"formula_reduced": "MnCd(GaSe2)4",
"formula_anonymous": "ABC4D8",
"energy": -62.18402338,
"energy_per_atom": -4.441715955714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.40802338,
"band_gap": 1.0478999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.179000Z",
"spacegroup": 81
}
]
}