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{
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{
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{
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"structure_string": "Dy1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.853969\n-4.285493 4.249853 2.426985\n-4.285493 -4.249853 -2.426985\nDy Ti Fe C\n1 1 11 1\ndirect\n0.007433 0.992567 0.007433 Dy\n0.633565 0.366435 0.633565 Ti\n0.724734 0.775266 0.224734 Fe\n0.277404 0.222596 0.777404 Fe\n0.497800 0.782206 0.777807 Fe\n0.497800 0.222193 0.217794 Fe\n0.500183 0.997738 0.499157 Fe\n0.001236 0.997738 0.499157 Fe\n0.500183 0.500843 0.002262 Fe\n0.001236 0.500843 0.002262 Fe\n0.356732 0.643268 0.356732 Fe\n0.000027 0.358639 0.358693 Fe\n0.000027 0.641307 0.641361 Fe\n0.501640 0.998360 0.001640 C\n",
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{
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{
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"structure_string": "Ta1 Hg1 S2\n1.0\n9.748394 -1.689713 0.000000\n9.748394 1.689713 0.000000\n9.455512 0.000000 2.911977\nTa Hg S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Hg\n0.719405 0.719405 0.719405 S\n0.280595 0.280595 0.280595 S\n",
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{
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{
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{
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{
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"structure_string": "Mn1 In1 Cu1 S4\n1.0\n-1.921231 -3.328287 -0.001623\n-5.861386 3.384679 -0.022311\n-0.020681 0.008775 -6.141795\nMn In Cu S\n1 1 1 4\ndirect\n0.500149 0.170790 0.011340 Mn\n0.500183 0.833012 0.493438 In\n0.000028 0.334567 0.493764 Cu\n0.999742 0.300220 0.132191 S\n0.499954 0.862594 0.090395 S\n0.499924 0.186207 0.639767 S\n0.999970 0.645960 0.639105 S\n",
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"In",
"Cu",
"S"
],
"chemical_system": "Cu-In-Mn-S",
"density": 3.7582248292457465,
"density_atomic": 0.04381762819182618,
"volume": 159.75305576456995,
"volume_molar": 13.74364840934814,
"formula_full": "Mn1 In1 Cu1 S4",
"formula_reduced": "MnInCuS4",
"formula_anonymous": "ABCD4",
"energy": -37.04482728,
"energy_per_atom": -5.292118182857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.03282728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.409000Z",
"spacegroup": 6
},
{
"id": "mp-756508",
"created_at": "2022-09-04T14:45:28.196933Z",
"structure_string": "Nb2 P2 H2 O10\n1.0\n5.450833 -0.018855 0.007846\n-2.136175 7.425779 0.003793\n-0.707449 -2.077305 4.898190\nNb P H O\n2 2 2 10\ndirect\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.351778 0.228232 0.671937 P\n0.648222 0.771768 0.328063 P\n0.023047 0.333923 0.363026 H\n0.976953 0.666077 0.636974 H\n0.031137 0.718400 0.839284 O\n0.199741 0.375731 0.721359 O\n0.352317 0.658957 0.276788 O\n0.247272 0.076945 0.376057 O\n0.311080 0.121793 0.870886 O\n0.688920 0.878207 0.129114 O\n0.752728 0.923055 0.623943 O\n0.647683 0.341043 0.723212 O\n0.800259 0.624269 0.278641 O\n0.968863 0.281600 0.160716 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Nb",
"P",
"H",
"O"
],
"chemical_system": "H-Nb-O-P",
"density": 3.4333680116824024,
"density_atomic": 0.08073296602191081,
"volume": 198.18422124684014,
"volume_molar": 7.459332979746588,
"formula_full": "Nb2 P2 H2 O10",
"formula_reduced": "NbPHO5",
"formula_anonymous": "ABCD5",
"energy": -127.0748796,
"energy_per_atom": -7.942179975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -120.2048796,
"band_gap": 0.1305,
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"is_magnetic": true,
"total_magnetization": 2.0004089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.868000Z",
"spacegroup": 2
}
]
}