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{
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{
"id": "mp-1222681",
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"structure_string": "Li2 Cr1 Fe1 As2\n1.0\n3.927060 0.000000 0.000000\n0.000000 3.927060 0.000000\n0.000000 0.000000 6.131370\nLi Cr Fe As\n2 1 1 2\ndirect\n0.750000 0.250000 0.000000 Li\n0.250000 0.750000 0.000000 Li\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.750000 0.272322 As\n0.250000 0.250000 0.727678 As\n",
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{
"id": "mp-866031",
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"structure_string": "Al2 Fe1 Ir1\n1.0\n0.000000 2.960417 2.960417\n2.960417 0.000000 2.960417\n2.960417 2.960417 0.000000\nAl Fe Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Na3 C1\n1.0\n0.000000 3.332555 3.332555\n3.332555 0.000000 3.332555\n3.332555 3.332555 0.000000\nNa C\n3 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-973545",
"created_at": "2022-09-04T14:39:41.079494Z",
"structure_string": "Ga6 Te2\n1.0\n3.197061 -5.537472 0.000000\n3.197061 5.537472 0.000000\n0.000000 0.000000 5.261895\nGa Te\n6 2\ndirect\n0.158407 0.316814 0.250000 Ga\n0.683186 0.841593 0.250000 Ga\n0.158407 0.841593 0.250000 Ga\n0.841593 0.683186 0.750000 Ga\n0.316814 0.158407 0.750000 Ga\n0.841593 0.158407 0.750000 Ga\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n",
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{
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"structure_string": "Y1 In1 Rh2\n1.0\n0.000000 3.336326 3.336326\n3.336326 0.000000 3.336326\n3.336326 3.336326 0.000000\nY In Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1245468",
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"structure_string": "Ba3 C24 N18\n1.0\n14.780613 0.002775 0.000466\n-7.387904 12.796224 -0.000933\n0.000143 -0.000247 4.487205\nBa C N\n3 24 18\ndirect\n0.000000 0.000000 0.419720 Ba\n0.333347 0.666644 0.656152 Ba\n0.666653 0.333296 0.656152 Ba\n0.000000 0.628610 0.225814 C\n0.628596 0.999992 0.225834 C\n0.371404 0.371395 0.225834 C\n0.000000 0.720721 0.310874 C\n0.720670 0.999982 0.310852 C\n0.279330 0.279312 0.310852 C\n0.095474 0.631248 0.184177 C\n0.535773 0.904506 0.184188 C\n0.368751 0.464249 0.184170 C\n0.904526 0.535774 0.184177 C\n0.631249 0.095497 0.184170 C\n0.464227 0.368732 0.184188 C\n0.709371 0.709385 0.745494 C\n0.000000 0.290638 0.745478 C\n0.290629 0.000013 0.745494 C\n0.797945 0.797965 0.851078 C\n0.000000 0.202045 0.851077 C\n0.202055 0.000020 0.851078 C\n0.617213 0.711732 0.690759 C\n0.094501 0.382793 0.690742 C\n0.288278 0.905475 0.690739 C\n0.382787 0.094518 0.690759 C\n0.711722 0.617197 0.690739 C\n0.905499 0.288293 0.690742 C\n0.000000 0.796995 0.383023 N\n0.796924 0.999994 0.382957 N\n0.203076 0.203070 0.382957 N\n0.176462 0.635510 0.150895 N\n0.459044 0.823519 0.150876 N\n0.364485 0.541004 0.150858 N\n0.823538 0.459048 0.150895 N\n0.635515 0.176518 0.150858 N\n0.540956 0.364474 0.150876 N\n0.873237 0.873237 0.935254 N\n0.000000 0.126743 0.935265 N\n0.126763 0.999999 0.935254 N\n0.539518 0.712051 0.643541 N\n0.172543 0.460458 0.643568 N\n0.287927 0.827414 0.643522 N\n0.460482 0.172533 0.643541 N\n0.712073 0.539487 0.643522 N\n0.827457 0.287917 0.643568 N\n",
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{
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{
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{
"id": "mp-1182523",
"created_at": "2022-09-04T14:39:41.077289Z",
"structure_string": "Cu2 H28 C8 N8 O16\n1.0\n9.554165 0.074404 0.000000\n-0.983863 7.294536 0.000000\n0.000000 0.000000 9.990470\nCu H C N O\n2 28 8 8 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.802993 0.052573 0.345470 H\n0.697007 0.947427 0.845470 H\n0.612946 0.816511 0.029089 H\n0.647920 0.478514 0.131950 H\n0.852080 0.521486 0.631950 H\n0.352080 0.521486 0.868050 H\n0.147920 0.478514 0.368050 H\n0.075158 0.799881 0.259795 H\n0.424842 0.200119 0.759795 H\n0.924842 0.200119 0.740205 H\n0.197007 0.947427 0.654530 H\n0.302993 0.052573 0.154530 H\n0.358279 0.375583 0.495763 H\n0.141721 0.624417 0.995763 H\n0.641721 0.624417 0.504237 H\n0.858279 0.375583 0.004237 H\n0.604371 0.342077 0.447412 H\n0.513715 0.248808 0.325440 H\n0.395629 0.657923 0.552588 H\n0.104371 0.342077 0.052588 H\n0.986285 0.751192 0.825440 H\n0.887054 0.183489 0.529089 H\n0.013715 0.248808 0.174560 H\n0.486285 0.751192 0.674560 H\n0.112946 0.816511 0.470911 H\n0.387054 0.183489 0.970911 H\n0.575158 0.799881 0.240205 H\n0.895629 0.657923 0.947412 H\n0.246772 0.967264 0.233473 C\n0.253228 0.032736 0.733473 C\n0.753228 0.032736 0.766527 C\n0.835969 0.573656 0.531097 C\n0.335969 0.573656 0.968903 C\n0.164031 0.426344 0.468903 C\n0.664031 0.426344 0.031097 C\n0.746772 0.967264 0.266527 C\n0.547724 0.740878 0.961849 N\n0.928663 0.688935 0.469488 N\n0.571337 0.311065 0.969488 N\n0.952276 0.259122 0.461849 N\n0.428663 0.688935 0.030512 N\n0.047724 0.740878 0.538151 N\n0.452276 0.259122 0.038151 N\n0.071337 0.311065 0.530512 N\n0.020501 0.249648 0.076784 O\n0.979499 0.750352 0.923216 O\n0.479499 0.750352 0.576784 O\n0.520501 0.249648 0.423216 O\n0.701795 0.531257 0.476600 O\n0.714491 0.034911 0.649855 O\n0.298205 0.468743 0.523400 O\n0.201795 0.531257 0.023400 O\n0.785509 0.965089 0.149855 O\n0.127985 0.868778 0.186975 O\n0.214491 0.034911 0.850145 O\n0.285509 0.965089 0.350145 O\n0.627985 0.868778 0.313025 O\n0.872015 0.131222 0.813025 O\n0.372015 0.131222 0.686975 O\n0.798205 0.468743 0.976600 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.475770532229451,
"density_atomic": 0.08895276079427208,
"volume": 696.999165021895,
"volume_molar": 6.770043679619872,
"formula_full": "Cu2 H28 C8 N8 O16",
"formula_reduced": "CuH14C4(NO2)4",
"formula_anonymous": "AB4C4D8E14",
"energy": -361.75860588,
"energy_per_atom": -5.834816223870968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.87860588,
"band_gap": 0.7148,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.152000Z",
"spacegroup": 14
},
{
"id": "mp-1187501",
"created_at": "2022-09-04T14:39:41.082857Z",
"structure_string": "Tl2 H2\n1.0\n1.945546 -3.369785 0.000000\n1.945546 3.369785 0.000000\n0.000000 0.000000 6.568390\nTl H\n2 2\ndirect\n0.666667 0.333333 0.868892 Tl\n0.333333 0.666667 0.368892 Tl\n0.666667 0.333333 0.506108 H\n0.333333 0.666667 0.006108 H\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"H"
],
"chemical_system": "H-Tl",
"density": 7.920058450309249,
"density_atomic": 0.046443759560215306,
"volume": 86.1256719498325,
"volume_molar": 12.966522988286872,
"formula_full": "Tl2 H2",
"formula_reduced": "TlH",
"formula_anonymous": "AB",
"energy": -10.0831923,
"energy_per_atom": -2.520798075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.7251923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.156000Z",
"spacegroup": 186
}
]
}