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{
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{
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{
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{
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"structure_string": "Sr2 Fe10 P10 O44\n1.0\n6.538455 0.000000 0.000000\n-1.372628 7.899660 0.000000\n-0.167100 -1.561294 15.730427\nSr Fe P O\n2 10 10 44\ndirect\n0.025885 0.598084 0.135317 Sr\n0.974115 0.401916 0.864683 Sr\n0.405280 0.391194 0.631684 Fe\n0.594720 0.608806 0.368316 Fe\n0.032409 0.205947 0.491021 Fe\n0.967591 0.794053 0.508979 Fe\n0.375736 0.894252 0.286980 Fe\n0.624264 0.105748 0.713020 Fe\n0.283014 0.712831 0.751284 Fe\n0.716986 0.287169 0.248716 Fe\n0.318820 0.234243 0.013796 Fe\n0.681180 0.765757 0.986204 Fe\n0.103864 0.052500 0.679124 P\n0.896136 0.947500 0.320876 P\n0.084377 0.520194 0.361049 P\n0.915623 0.479806 0.638951 P\n0.535648 0.221317 0.440164 P\n0.464352 0.778683 0.559836 P\n0.798817 0.185962 0.043623 P\n0.201183 0.814038 0.956377 P\n0.498695 0.574030 0.152822 P\n0.501305 0.425970 0.847178 P\n0.019764 0.020125 0.582834 O\n0.980236 0.979875 0.417166 O\n0.925699 0.628271 0.403667 O\n0.074301 0.371729 0.596333 O\n0.109395 0.373258 0.412117 O\n0.890605 0.626742 0.587883 O\n0.616606 0.723254 0.489823 O\n0.383394 0.276746 0.510177 O\n0.316681 0.177130 0.681331 O\n0.683319 0.822870 0.318669 O\n0.300120 0.633992 0.352910 O\n0.699880 0.366008 0.647090 O\n0.420379 0.640846 0.627131 O\n0.579621 0.359154 0.372869 O\n0.948045 0.130090 0.734891 O\n0.051955 0.869910 0.265109 O\n0.567718 0.943090 0.608440 O\n0.432282 0.056910 0.391560 O\n0.382604 0.717156 0.185420 O\n0.617396 0.282844 0.814580 O\n0.558758 0.892511 0.792328 O\n0.441242 0.107489 0.207672 O\n0.989899 0.456320 0.272013 O\n0.010101 0.543680 0.727987 O\n0.182985 0.724929 0.864187 O\n0.817015 0.275071 0.135813 O\n0.594497 0.503344 0.231630 O\n0.405503 0.496656 0.768370 O\n0.153441 0.886261 0.707030 O\n0.846559 0.113739 0.292970 O\n0.740977 0.214270 0.485328 O\n0.259023 0.785730 0.514672 O\n0.616579 0.242247 0.997739 O\n0.383421 0.757753 0.002261 O\n0.226985 0.007187 0.956958 O\n0.773015 0.992813 0.043042 O\n0.003777 0.265241 0.002476 O\n0.996223 0.734759 0.997524 O\n0.334918 0.083489 0.133475 O\n0.665082 0.916511 0.866525 O\n0.337411 0.432164 0.104141 O\n0.662589 0.567836 0.895859 O\n0.323173 0.361827 0.905751 O\n0.676827 0.638173 0.094249 O\n",
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"formula_full": "Sr2 Fe10 P10 O44",
"formula_reduced": "SrFe5P5O22",
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{
"id": "mp-1517747",
"created_at": "2022-09-04T14:48:31.038185Z",
"structure_string": "Nd1 Eu2 Sb1 O6\n1.0\n-0.000000 -4.283143 -4.283143\n4.283143 0.000000 -4.283143\n4.283143 -4.283143 -0.000000\nNd Eu Sb O\n1 2 1 6\ndirect\n0.000000 -0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732668 0.267332 0.267332 O\n0.267332 0.732668 0.732668 O\n0.732668 0.267332 0.732668 O\n0.267332 0.732668 0.267332 O\n0.732668 0.732668 0.267332 O\n0.267332 0.267332 0.732668 O\n",
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"formula_full": "Nd1 Eu2 Sb1 O6",
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{
"id": "mp-1522925",
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"structure_string": "Ba1 Nd1 Ni4 O12\n1.0\n5.477850 0.000000 0.000000\n0.000000 5.477850 0.000000\n0.000000 0.000000 7.735895\nBa Nd Ni O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.749174 Ni\n0.000000 0.500000 0.250826 Ni\n0.500000 0.000000 0.749174 Ni\n0.500000 0.000000 0.250826 Ni\n0.233062 0.233062 0.732410 O\n0.233062 0.233062 0.267590 O\n0.766938 0.766938 0.732410 O\n0.766938 0.766938 0.267590 O\n0.766938 0.233062 0.732410 O\n0.766938 0.233062 0.267590 O\n0.233062 0.766938 0.267590 O\n0.233062 0.766938 0.732410 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.115958 0.000000 0.000000\n2.444495 7.326176 0.000000\n0.878931 0.719512 7.650804\nLi Mn Co O\n9 2 5 16\ndirect\n0.511325 0.804485 0.061492 Li\n0.500621 0.444382 0.184023 Li\n0.507729 0.679700 0.447395 Li\n0.492271 0.320300 0.552605 Li\n0.499379 0.555618 0.815977 Li\n0.488675 0.195515 0.938508 Li\n0.487312 0.069174 0.311450 Li\n0.512688 0.930826 0.688550 Li\n0.000000 0.500000 0.000000 Li\n0.013452 0.867951 0.876406 Mn\n0.986548 0.132049 0.123594 Mn\n0.998422 0.740736 0.246769 Co\n0.995270 0.377131 0.371042 Co\n0.000000 0.000000 0.500000 Co\n0.004730 0.622869 0.628958 Co\n0.001578 0.259264 0.753231 Co\n0.221804 0.033512 0.917565 O\n0.236317 0.675158 0.025269 O\n0.204335 0.923315 0.280978 O\n0.232980 0.538927 0.407633 O\n0.245296 0.779999 0.673362 O\n0.236811 0.396420 0.770657 O\n0.213734 0.276304 0.161356 O\n0.215027 0.156896 0.524470 O\n0.763189 0.603580 0.229343 O\n0.754704 0.220001 0.326638 O\n0.767020 0.461073 0.592367 O\n0.795665 0.076685 0.719022 O\n0.763683 0.324842 0.974731 O\n0.778196 0.966488 0.082435 O\n0.784973 0.843104 0.475530 O\n0.786266 0.723696 0.838644 O\n",
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{
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"structure_string": "As4 Ru4 S4\n1.0\n5.950923 0.000000 0.000000\n0.000000 5.964659 0.000000\n0.000000 2.173931 5.600368\nAs Ru S\n4 4 4\ndirect\n0.873658 0.649031 0.628571 As\n0.126342 0.350969 0.371429 As\n0.373658 0.350969 0.871429 As\n0.626342 0.649031 0.128571 As\n0.494574 0.784326 0.703745 Ru\n0.505426 0.215674 0.296255 Ru\n0.994574 0.215674 0.796255 Ru\n0.005426 0.784326 0.203745 Ru\n0.127658 0.842849 0.815824 S\n0.872342 0.157151 0.184176 S\n0.627658 0.157151 0.684176 S\n0.372342 0.842849 0.315824 S\n",
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{
"id": "mp-1101145",
"created_at": "2022-09-04T14:48:30.995718Z",
"structure_string": "Te16 Rh15\n1.0\n8.035723 0.000000 0.000000\n0.000000 9.092456 0.000000\n0.000000 1.955456 8.912133\nTe Rh\n16 15\ndirect\n0.246869 0.543639 0.286004 Te\n0.000000 0.284133 0.051114 Te\n0.747134 0.039619 0.790768 Te\n0.500000 0.793650 0.534944 Te\n0.000000 0.715867 0.948886 Te\n0.753131 0.456361 0.713996 Te\n0.500000 0.206350 0.465056 Te\n0.252866 0.960381 0.209232 Te\n0.500000 0.294722 0.036515 Te\n0.252866 0.039619 0.790768 Te\n0.000000 0.789276 0.539773 Te\n0.753131 0.543639 0.286004 Te\n0.747134 0.960381 0.209232 Te\n0.500000 0.705278 0.963485 Te\n0.246869 0.456361 0.713996 Te\n0.000000 0.210724 0.460227 Te\n0.234302 0.500000 0.000000 Rh\n0.000000 0.256345 0.764305 Rh\n0.739299 0.000000 0.500000 Rh\n0.500000 0.739153 0.261150 Rh\n0.000000 0.743655 0.235695 Rh\n0.765698 0.500000 0.000000 Rh\n0.500000 0.260847 0.738850 Rh\n0.260701 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.742072 0.256306 0.258551 Rh\n0.500000 0.000000 0.000000 Rh\n0.257928 0.743694 0.741449 Rh\n0.257928 0.256306 0.258551 Rh\n0.000000 0.000000 0.000000 Rh\n0.742072 0.743694 0.741449 Rh\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Te",
"Rh"
],
"chemical_system": "Rh-Te",
"density": 9.142659390457956,
"density_atomic": 0.04760733478594518,
"volume": 651.1601655371798,
"volume_molar": 12.64960701345096,
"formula_full": "Te16 Rh15",
"formula_reduced": "Te16Rh15",
"formula_anonymous": "A15B16",
"energy": -170.83746458,
"energy_per_atom": -5.510885954193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.83746458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1161473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:02.129000Z",
"spacegroup": 10
},
{
"id": "mp-1191103",
"created_at": "2022-09-04T14:48:31.010668Z",
"structure_string": "Te2 C4 Se4 Br4 N8\n1.0\n7.278187 0.000000 0.000000\n-0.146965 7.352285 0.000000\n-0.280849 -2.942293 10.907656\nTe C Se Br N\n2 4 4 4 8\ndirect\n0.171278 0.082200 0.108816 Te\n0.828722 0.917800 0.891184 Te\n0.686677 0.814653 0.182339 C\n0.313323 0.185347 0.817661 C\n0.317149 0.550276 0.330247 C\n0.682851 0.449724 0.669753 C\n0.062562 0.063488 0.321447 Se\n0.937438 0.936512 0.678553 Se\n0.983226 0.385021 0.256233 Se\n0.016774 0.614979 0.743767 Se\n0.309343 0.751633 0.988479 Br\n0.690657 0.248367 0.011521 Br\n0.273023 0.203503 0.483110 Br\n0.726977 0.796497 0.516890 Br\n0.817702 0.740581 0.122487 N\n0.182298 0.259419 0.877513 N\n0.558482 0.895380 0.243024 N\n0.441518 0.104620 0.756976 N\n0.480107 0.554579 0.326246 N\n0.519893 0.445421 0.673754 N\n0.140013 0.557739 0.346103 N\n0.859987 0.442261 0.653897 N\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Te",
"C",
"Se",
"Br",
"N"
],
"chemical_system": "Br-C-N-Se-Te",
"density": 2.9893207166892455,
"density_atomic": 0.03769169816371327,
"volume": 583.6829082214169,
"volume_molar": 15.977366511434246,
"formula_full": "Te2 C4 Se4 Br4 N8",
"formula_reduced": "TeC2Se2(BrN2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -122.202103,
"energy_per_atom": -5.554641045454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.178103,
"band_gap": 0.0332999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.274000Z",
"spacegroup": 2
}
]
}