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{
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{
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{
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{
"id": "mp-18793",
"created_at": "2022-09-04T14:40:12.840580Z",
"structure_string": "Li4 Cr4 O8\n1.0\n2.823626 -0.002612 4.325178\n-4.379593 2.526471 0.848675\n-2.573372 -5.024300 1.677027\nLi Cr O\n4 4 8\ndirect\n0.000000 0.500000 0.749867 Li\n0.000000 0.499999 0.249883 Li\n0.000000 0.000001 0.500133 Li\n0.000000 0.000001 0.000117 Li\n0.499999 0.999999 0.751924 Cr\n0.500002 0.500001 0.498074 Cr\n0.499998 0.999999 0.251891 Cr\n0.500001 0.500000 0.998108 Cr\n0.726903 0.742791 0.748703 O\n0.726916 0.742799 0.248698 O\n0.726901 0.242790 0.501295 O\n0.726914 0.242797 0.001299 O\n0.273099 0.257211 0.748705 O\n0.273085 0.257202 0.248701 O\n0.273097 0.757209 0.501298 O\n0.273084 0.757201 0.001302 O\n",
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{
"id": "mp-1217132",
"created_at": "2022-09-04T14:40:05.272822Z",
"structure_string": "Ti2 V1 Te4\n1.0\n1.940606 7.137393 0.000000\n-1.940606 7.137393 0.000000\n0.000000 3.344406 6.137771\nTi V Te\n2 1 4\ndirect\n0.001997 0.001997 0.996943 Ti\n0.249379 0.249379 0.706365 Ti\n0.749141 0.749141 0.294824 V\n0.109789 0.109789 0.545453 Te\n0.891286 0.891286 0.448521 Te\n0.362548 0.362548 0.970670 Te\n0.635859 0.635859 0.037224 Te\n",
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"updated_at": "2021-11-28T01:34:48.402000Z",
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{
"id": "mp-11964",
"created_at": "2022-09-04T14:40:12.852021Z",
"structure_string": "Ce4 Cd2 Pt4\n1.0\n7.869637 0.000000 0.000000\n0.000000 7.869637 0.000000\n0.000000 0.000000 3.757962\nCe Cd Pt\n4 2 4\ndirect\n0.169618 0.330382 0.500000 Ce\n0.330382 0.830382 0.500000 Ce\n0.830382 0.669618 0.500000 Ce\n0.669618 0.169618 0.500000 Ce\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.632349 0.867651 0.000000 Pt\n0.132349 0.632349 0.000000 Pt\n0.867651 0.367651 0.000000 Pt\n0.367651 0.132349 0.000000 Pt\n",
"nsites": 10,
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"formula_full": "Ce4 Cd2 Pt4",
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{
"id": "mp-1213533",
"created_at": "2022-09-04T14:40:15.844980Z",
"structure_string": "Dy6 Ni22 Ge8\n1.0\n-4.158520 -7.202767 0.000000\n-4.158520 7.202767 0.000000\n0.000000 0.000000 -8.564885\nDy Ni Ge\n6 22 8\ndirect\n0.804534 0.195466 0.750000 Dy\n0.195466 0.804534 0.250000 Dy\n0.390932 0.195466 0.750000 Dy\n0.609068 0.804534 0.250000 Dy\n0.804534 0.609068 0.750000 Dy\n0.195466 0.390932 0.250000 Dy\n0.841537 0.158463 0.405246 Ni\n0.158463 0.841537 0.594754 Ni\n0.316925 0.158463 0.405246 Ni\n0.158463 0.841537 0.905246 Ni\n0.683075 0.841537 0.594754 Ni\n0.841537 0.158463 0.094754 Ni\n0.841537 0.683075 0.405246 Ni\n0.683075 0.841537 0.905246 Ni\n0.158463 0.316925 0.594754 Ni\n0.316925 0.158463 0.094754 Ni\n0.158463 0.316925 0.905246 Ni\n0.841537 0.683075 0.094754 Ni\n0.434459 0.565541 0.750000 Ni\n0.565541 0.434459 0.250000 Ni\n0.131083 0.565541 0.750000 Ni\n0.868917 0.434459 0.250000 Ni\n0.434459 0.868917 0.750000 Ni\n0.565541 0.131083 0.250000 Ni\n0.666667 0.333333 0.003904 Ni\n0.333333 0.666667 0.996096 Ni\n0.333333 0.666667 0.503904 Ni\n0.666667 0.333333 0.496096 Ni\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.000000 0.750000 Ge\n0.000000 0.000000 0.250000 Ge\n",
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{
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"structure_string": "Y1 Lu1 Mg2\n1.0\n0.000000 3.771458 3.771458\n3.771458 0.000000 3.771458\n3.771458 3.771458 0.000000\nY Lu Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
"id": "mp-862296",
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"structure_string": "Li1 Al1 Pt2\n1.0\n0.000000 3.012834 3.012834\n3.012834 0.000000 3.012834\n3.012834 3.012834 0.000000\nLi Al Pt\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Pt\n0.250000 0.250000 0.250000 Pt\n",
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{
"id": "mp-640341",
"created_at": "2022-09-04T14:40:04.099740Z",
"structure_string": "Mo12 S28 Cl16\n1.0\n12.358682 0.000000 0.000000\n0.000000 9.586971 0.000000\n0.000000 7.713009 12.113478\nMo S Cl\n12 28 16\ndirect\n0.745505 0.120499 0.293708 Mo\n0.380685 0.641700 0.217473 Mo\n0.160171 0.600242 0.222893 Mo\n0.660171 0.399758 0.277107 Mo\n0.880685 0.358300 0.282527 Mo\n0.119315 0.641700 0.717473 Mo\n0.339829 0.600242 0.722893 Mo\n0.245505 0.879501 0.206292 Mo\n0.619315 0.358300 0.782527 Mo\n0.839829 0.399758 0.777107 Mo\n0.254495 0.879501 0.706292 Mo\n0.754495 0.120499 0.793708 Mo\n0.235543 0.602379 0.859951 S\n0.047256 0.821159 0.218074 S\n0.621660 0.070942 0.930758 S\n0.280899 0.591828 0.094534 S\n0.052604 0.896856 0.707339 S\n0.452744 0.821159 0.718074 S\n0.878340 0.070942 0.430758 S\n0.707425 0.614725 0.751396 S\n0.552604 0.103144 0.792661 S\n0.622532 0.119928 0.423994 S\n0.264457 0.602379 0.359951 S\n0.292575 0.385275 0.248604 S\n0.122532 0.880072 0.076006 S\n0.735543 0.397621 0.640049 S\n0.378340 0.929058 0.069242 S\n0.219101 0.591828 0.594534 S\n0.877468 0.119928 0.923994 S\n0.121660 0.929058 0.569242 S\n0.719101 0.408172 0.905466 S\n0.547256 0.178841 0.281926 S\n0.780899 0.408172 0.405466 S\n0.947396 0.103144 0.292661 S\n0.792575 0.614725 0.251396 S\n0.447396 0.896856 0.207339 S\n0.377468 0.880072 0.576006 S\n0.952744 0.178841 0.781926 S\n0.764457 0.397621 0.140049 S\n0.207425 0.385275 0.748604 S\n0.951822 0.616732 0.618905 Cl\n0.763636 0.066185 0.641883 Cl\n0.548178 0.616732 0.118905 Cl\n0.784150 0.820385 0.904456 Cl\n0.715850 0.820385 0.404456 Cl\n0.987907 0.472992 0.870196 Cl\n0.284150 0.179615 0.595544 Cl\n0.512093 0.472992 0.370196 Cl\n0.012093 0.527008 0.129804 Cl\n0.048178 0.383268 0.381095 Cl\n0.736364 0.066185 0.141883 Cl\n0.263636 0.933815 0.858117 Cl\n0.215850 0.179615 0.095544 Cl\n0.487907 0.527008 0.629804 Cl\n0.451822 0.383268 0.881095 Cl\n0.236364 0.933815 0.358117 Cl\n",
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{
"id": "mp-1045129",
"created_at": "2022-09-04T14:40:04.101425Z",
"structure_string": "Y4 Ni12 O24\n1.0\n15.914700 0.185952 9.060419\n1.788263 5.034999 3.013249\n0.070102 0.042001 6.133684\nY Ni O\n4 12 24\ndirect\n0.220198 0.613451 0.613451 Y\n0.537791 0.626874 0.626874 Y\n0.113135 0.386549 0.386549 Y\n0.795542 0.373126 0.373126 Y\n0.998107 0.505588 0.000321 Ni\n0.335226 0.494412 0.999679 Ni\n0.666667 0.500000 0.000000 Ni\n0.997971 0.000929 0.000929 Ni\n0.335362 0.999071 0.999071 Ni\n0.666667 0.000000 0.000000 Ni\n0.166667 0.000000 0.000000 Ni\n0.499275 0.998717 0.998717 Ni\n0.834058 0.001283 0.001283 Ni\n0.998107 0.000321 0.505588 Ni\n0.335226 0.999679 0.494412 Ni\n0.666667 0.000000 0.500000 Ni\n0.075553 0.755740 0.755740 O\n0.400986 0.763621 0.763621 O\n0.727213 0.763041 0.763041 O\n0.071407 0.234222 0.808689 O\n0.412216 0.217431 0.815348 O\n0.749114 0.227773 0.804060 O\n0.071407 0.808689 0.234222 O\n0.412216 0.815348 0.217431 O\n0.749114 0.804060 0.227773 O\n0.071989 0.237213 0.237213 O\n0.413765 0.221123 0.221123 O\n0.749502 0.226441 0.226441 O\n0.261926 0.765778 0.191311 O\n0.584220 0.772227 0.195940 O\n0.921117 0.782569 0.184652 O\n0.257781 0.244260 0.244260 O\n0.606120 0.236959 0.236959 O\n0.932347 0.236379 0.236379 O\n0.261926 0.191311 0.765778 O\n0.584220 0.195940 0.772227 O\n0.921117 0.184652 0.782569 O\n0.261345 0.762787 0.762787 O\n0.583831 0.773559 0.773559 O\n0.919568 0.778877 0.778877 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Ni",
"O"
],
"chemical_system": "Ni-O-Y",
"density": 4.944090682442136,
"density_atomic": 0.08248049186369107,
"volume": 484.9631603325646,
"volume_molar": 7.301291037342881,
"formula_full": "Y4 Ni12 O24",
"formula_reduced": "Y(NiO2)3",
"formula_anonymous": "AB3C6",
"energy": -277.29182335,
"energy_per_atom": -6.93229558375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.31182335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0006118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.828000Z",
"spacegroup": 12
},
{
"id": "mp-1189200",
"created_at": "2022-09-04T14:40:04.108195Z",
"structure_string": "Tm4 Cu4 S8\n1.0\n3.965656 0.000000 0.000000\n0.000000 6.260955 0.000000\n0.000000 0.000000 13.312195\nTm Cu S\n4 4 8\ndirect\n0.282491 0.753012 0.633931 Tm\n0.782491 0.746988 0.366069 Tm\n0.717509 0.253012 0.866069 Tm\n0.217509 0.246988 0.133931 Tm\n0.705058 0.349245 0.555882 Cu\n0.205058 0.150755 0.444118 Cu\n0.294942 0.849245 0.944118 Cu\n0.794942 0.650755 0.055882 Cu\n0.778609 0.516839 0.706796 S\n0.278609 0.983161 0.293204 S\n0.221391 0.016839 0.793204 S\n0.721391 0.483161 0.206796 S\n0.779261 0.986351 0.539579 S\n0.279261 0.513649 0.460421 S\n0.220739 0.486351 0.960421 S\n0.720739 0.013649 0.039579 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"S"
],
"chemical_system": "Cu-S-Tm",
"density": 5.960598833205235,
"density_atomic": 0.048407727029839503,
"volume": 330.52574416760524,
"volume_molar": 12.440453476131674,
"formula_full": "Tm4 Cu4 S8",
"formula_reduced": "TmCuS2",
"formula_anonymous": "ABC2",
"energy": -93.23865473,
"energy_per_atom": -5.827415920625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.21465473,
"band_gap": 1.7568000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.894000Z",
"spacegroup": 19
}
]
}