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{
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{
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{
"id": "mp-1003315",
"created_at": "2022-09-04T14:39:42.498748Z",
"structure_string": "Li4 Mn16 O32\n1.0\n5.917442 0.000000 0.000000\n0.000000 9.616486 0.000000\n0.000000 9.334065 10.309612\nLi Mn O\n4 16 32\ndirect\n0.868993 0.830487 0.394117 Li\n0.368993 0.169513 0.105883 Li\n0.631007 0.830487 0.894117 Li\n0.131007 0.169513 0.605883 Li\n0.876139 0.521007 0.397553 Mn\n0.373484 0.535552 0.392529 Mn\n0.874348 0.184146 0.911334 Mn\n0.375145 0.182178 0.905699 Mn\n0.374348 0.815854 0.588666 Mn\n0.875145 0.817822 0.594301 Mn\n0.376139 0.478993 0.102447 Mn\n0.873484 0.464448 0.107471 Mn\n0.126516 0.535552 0.892529 Mn\n0.623861 0.521007 0.897553 Mn\n0.124855 0.182178 0.405699 Mn\n0.625652 0.184146 0.411334 Mn\n0.125652 0.815854 0.088666 Mn\n0.624855 0.817822 0.094301 Mn\n0.123861 0.478993 0.602447 Mn\n0.626516 0.464448 0.607471 Mn\n0.127754 0.601359 0.107028 O\n0.623295 0.609806 0.101489 O\n0.127399 0.736541 0.707656 O\n0.622482 0.730222 0.709593 O\n0.122482 0.269778 0.790407 O\n0.627399 0.263459 0.792344 O\n0.123295 0.390194 0.398511 O\n0.627754 0.398641 0.392972 O\n0.372246 0.601359 0.607028 O\n0.876705 0.609806 0.601489 O\n0.372601 0.736541 0.207656 O\n0.877518 0.730222 0.209593 O\n0.872601 0.263459 0.292344 O\n0.377518 0.269778 0.290407 O\n0.872246 0.398641 0.892972 O\n0.376705 0.390194 0.898511 O\n0.858734 0.641522 0.917605 O\n0.394034 0.651962 0.912996 O\n0.368418 0.070756 0.534019 O\n0.882231 0.070687 0.536688 O\n0.358734 0.358478 0.582395 O\n0.894034 0.348038 0.587004 O\n0.868418 0.929244 0.965981 O\n0.382231 0.929313 0.963312 O\n0.105966 0.651962 0.412996 O\n0.641266 0.641522 0.417605 O\n0.131582 0.070756 0.034019 O\n0.617769 0.070687 0.036688 O\n0.141266 0.358478 0.082395 O\n0.605966 0.348038 0.087004 O\n0.117769 0.929313 0.463312 O\n0.631582 0.929244 0.465981 O\n",
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"formula_full": "Li4 Mn16 O32",
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{
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"structure_string": "Ho6 In2\n1.0\n3.442529 -5.962634 0.000000\n3.442529 5.962634 0.000000\n0.000000 0.000000 5.502093\nHo In\n6 2\ndirect\n0.828719 0.171281 0.750000 Ho\n0.342563 0.171281 0.750000 Ho\n0.828719 0.657437 0.750000 Ho\n0.171281 0.828719 0.250000 Ho\n0.657437 0.828719 0.250000 Ho\n0.171281 0.342563 0.250000 Ho\n0.666667 0.333333 0.250000 In\n0.333333 0.666667 0.750000 In\n",
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"formula_full": "Ho6 In2",
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"spacegroup": 194
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{
"id": "mp-1210228",
"created_at": "2022-09-04T14:39:42.464047Z",
"structure_string": "Na5 Ni9 As7\n1.0\n4.840573 -8.384119 0.000000\n4.840573 8.384119 0.000000\n0.000000 0.000000 3.981436\nNa Ni As\n5 9 7\ndirect\n0.222389 0.116089 0.500000 Na\n0.883911 0.106300 0.500000 Na\n0.893700 0.777611 0.500000 Na\n0.333333 0.666667 0.000000 Na\n0.666667 0.333333 0.500000 Na\n0.128267 0.299316 0.000000 Ni\n0.700684 0.828951 0.000000 Ni\n0.171049 0.871733 0.000000 Ni\n0.424355 0.382323 0.000000 Ni\n0.617677 0.042033 0.000000 Ni\n0.957967 0.575645 0.000000 Ni\n0.051674 0.438578 0.500000 Ni\n0.561422 0.613096 0.500000 Ni\n0.386904 0.948326 0.500000 Ni\n0.290133 0.420407 0.500000 As\n0.579593 0.869726 0.500000 As\n0.130274 0.709867 0.500000 As\n0.421050 0.112678 0.000000 As\n0.887322 0.308372 0.000000 As\n0.691628 0.578950 0.000000 As\n0.000000 0.000000 0.000000 As\n",
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{
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"structure_string": "Mg1 Ti3 H8\n1.0\n4.460475 0.000000 0.000000\n0.000000 4.460475 0.000000\n0.000000 0.000000 4.460475\nMg Ti H\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.254138 0.254138 0.745862 H\n0.254138 0.745862 0.254138 H\n0.745862 0.254138 0.254138 H\n0.745862 0.745862 0.745862 H\n0.745862 0.745862 0.254138 H\n0.745862 0.254138 0.745862 H\n0.254138 0.745862 0.745862 H\n0.254138 0.254138 0.254138 H\n",
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{
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"structure_string": "V4 Cr5 S10\n1.0\n-5.872536 0.000000 0.000000\n-0.007697 -6.675287 0.000000\n2.929143 2.286199 7.303667\nV Cr S\n4 5 10\ndirect\n0.214103 0.403775 0.404732 V\n0.396007 0.778256 0.781874 V\n0.603993 0.221744 0.218126 V\n0.785897 0.596225 0.595268 V\n0.098548 0.714438 0.189205 Cr\n0.285167 0.098399 0.600781 Cr\n0.500000 0.500000 0.000000 Cr\n0.714833 0.901601 0.399219 Cr\n0.901452 0.285562 0.810795 Cr\n0.609376 0.144502 0.902355 S\n0.411647 0.754819 0.486353 S\n0.011963 0.943349 0.701643 S\n0.828898 0.559129 0.301387 S\n0.216297 0.361788 0.103455 S\n0.783703 0.638212 0.896545 S\n0.588353 0.245181 0.513647 S\n0.171102 0.440871 0.698613 S\n0.988037 0.056651 0.298357 S\n0.390624 0.855498 0.097645 S\n",
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{
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{
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{
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"structure_string": "Mn4 Fe10 Si16 H4 O48\n1.0\n5.397101 0.000000 0.000000\n0.000000 9.841784 0.000000\n0.000000 0.000000 18.541280\nMn Fe Si H O\n4 10 16 4 48\ndirect\n0.000000 0.500000 0.229573 Mn\n0.000000 0.500000 0.770427 Mn\n0.500000 0.000000 0.270427 Mn\n0.500000 0.000000 0.729573 Mn\n0.000000 0.500000 0.393093 Fe\n0.000000 0.500000 0.606907 Fe\n0.500000 0.000000 0.106907 Fe\n0.500000 0.000000 0.893093 Fe\n0.000000 0.000000 0.177988 Fe\n0.000000 0.000000 0.822012 Fe\n0.500000 0.500000 0.322012 Fe\n0.500000 0.500000 0.677988 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.160333 0.203959 0.330508 Si\n0.839667 0.796041 0.669492 Si\n0.839667 0.796041 0.330508 Si\n0.339667 0.703959 0.169492 Si\n0.160333 0.203959 0.669492 Si\n0.660333 0.296041 0.830508 Si\n0.660333 0.296041 0.169492 Si\n0.339667 0.703959 0.830508 Si\n0.163531 0.280247 0.084207 Si\n0.836469 0.719753 0.915793 Si\n0.836469 0.719753 0.084207 Si\n0.336469 0.780247 0.415793 Si\n0.163531 0.280247 0.915793 Si\n0.663531 0.219753 0.584207 Si\n0.663531 0.219753 0.415793 Si\n0.336469 0.780247 0.584207 Si\n0.637617 0.995856 0.000000 H\n0.362383 0.004144 0.000000 H\n0.862383 0.495856 0.500000 H\n0.137617 0.504144 0.500000 H\n0.169026 0.369608 0.318866 O\n0.830974 0.630392 0.681134 O\n0.830974 0.630392 0.318866 O\n0.330974 0.869608 0.181134 O\n0.169026 0.369608 0.681134 O\n0.669026 0.130392 0.818866 O\n0.669026 0.130392 0.181134 O\n0.330974 0.869608 0.818866 O\n0.413648 0.340517 0.122830 O\n0.586352 0.659483 0.877170 O\n0.586352 0.659483 0.122830 O\n0.086352 0.840517 0.377170 O\n0.413648 0.340517 0.877170 O\n0.913648 0.159483 0.622830 O\n0.913648 0.159483 0.377170 O\n0.086352 0.840517 0.622830 O\n0.178023 0.115580 0.256986 O\n0.821977 0.884420 0.743014 O\n0.821977 0.884420 0.256986 O\n0.321977 0.615580 0.243014 O\n0.178023 0.115580 0.743014 O\n0.678023 0.384420 0.756986 O\n0.678023 0.384420 0.243014 O\n0.321977 0.615580 0.756986 O\n0.421493 0.153618 0.372906 O\n0.578507 0.846382 0.627094 O\n0.578507 0.846382 0.372906 O\n0.078507 0.653618 0.127094 O\n0.421493 0.153618 0.627094 O\n0.921493 0.346382 0.872906 O\n0.921493 0.346382 0.127094 O\n0.078507 0.653618 0.872906 O\n0.155911 0.114888 0.091364 O\n0.844089 0.885112 0.908636 O\n0.844089 0.885112 0.091364 O\n0.344089 0.614888 0.408636 O\n0.155911 0.114888 0.908636 O\n0.655911 0.385112 0.591364 O\n0.655911 0.385112 0.408636 O\n0.344089 0.614888 0.591364 O\n0.661962 0.095756 0.000000 O\n0.338038 0.904244 0.000000 O\n0.838038 0.595756 0.500000 O\n0.161962 0.404244 0.500000 O\n0.155301 0.328883 0.000000 O\n0.844699 0.671117 0.000000 O\n0.344699 0.828883 0.500000 O\n0.655301 0.171117 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Fe-H-Mn-O-Si",
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"density_atomic": 0.08326064391911986,
"volume": 984.8590659430348,
"volume_molar": 7.2328779559403396,
"formula_full": "Mn4 Fe10 Si16 H4 O48",
"formula_reduced": "Mn2Fe5Si8(HO12)2",
"formula_anonymous": "A2B2C5D8E24",
"energy": -665.4196494,
"energy_per_atom": -8.114873773170732,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -603.2116494,
"band_gap": 2.8509,
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"updated_at": "2021-11-28T01:34:39.627000Z",
"spacegroup": 58
},
{
"id": "mp-1227124",
"created_at": "2022-09-04T14:39:42.504460Z",
"structure_string": "Ca1 Mg1 P2 Se6\n1.0\n7.490941 -3.319009 0.000000\n7.490941 3.319009 0.000000\n6.020389 0.000000 5.557421\nCa Mg P Se\n1 1 2 6\ndirect\n0.831564 0.831564 0.831564 Ca\n0.168298 0.168298 0.168298 Mg\n0.551941 0.551941 0.551941 P\n0.447611 0.447611 0.447611 P\n0.913366 0.276033 0.557122 Se\n0.557122 0.913366 0.276033 Se\n0.276033 0.557122 0.913366 Se\n0.117386 0.754509 0.382168 Se\n0.382168 0.117386 0.754509 Se\n0.754509 0.382168 0.117386 Se\n",
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],
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"volume": 276.3427658657735,
"volume_molar": 16.641750340514115,
"formula_full": "Ca1 Mg1 P2 Se6",
"formula_reduced": "CaMg(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -45.56936461,
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"updated_at": "2021-11-28T01:34:26.086000Z",
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},
{
"id": "mp-1225747",
"created_at": "2022-09-04T14:39:42.509624Z",
"structure_string": "Cu4 Se4 S4\n1.0\n5.985369 0.000000 0.000000\n0.000000 5.985369 0.000000\n0.000000 0.000000 5.985369\nCu Se S\n4 4 4\ndirect\n0.506258 0.493742 0.993742 Cu\n0.493742 0.993742 0.506258 Cu\n0.993742 0.506258 0.493742 Cu\n0.006258 0.006258 0.006258 Cu\n0.893225 0.106775 0.606775 Se\n0.106775 0.606775 0.893225 Se\n0.606775 0.893225 0.106775 Se\n0.393225 0.393225 0.393225 Se\n0.107430 0.892570 0.392570 S\n0.892570 0.392570 0.107430 S\n0.392570 0.107430 0.892570 S\n0.607430 0.607430 0.607430 S\n",
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],
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"density": 5.407647804081031,
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"volume_molar": 10.760747633991446,
"formula_full": "Cu4 Se4 S4",
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]
}