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{
"id": "mp-1197366",
"created_at": "2022-09-04T14:48:31.011071Z",
"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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"elements": [
"Sr",
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],
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"density": 3.5712288517095483,
"density_atomic": 0.08123064188701982,
"volume": 812.5012737409676,
"volume_molar": 7.413631875980907,
"formula_full": "Sr2 Fe10 P10 O44",
"formula_reduced": "SrFe5P5O22",
"formula_anonymous": "AB5C5D22",
"energy": -491.33374541,
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"energy_uncorrected": -461.68974541,
"band_gap": 0.9821999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 50.0010454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.755000Z",
"spacegroup": 2
},
{
"id": "mp-559227",
"created_at": "2022-09-04T14:47:11.009049Z",
"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n6.959456 0.000000 0.000000\n0.000000 6.719370 0.000000\n0.000000 5.714580 17.374903\nRb Ge Bi S\n4 4 4 16\ndirect\n0.756946 0.286967 0.465097 Rb\n0.256946 0.713033 0.034903 Rb\n0.243054 0.713033 0.534903 Rb\n0.743054 0.286967 0.965097 Rb\n0.229652 0.205065 0.341021 Ge\n0.729652 0.794935 0.158979 Ge\n0.770348 0.794935 0.658979 Ge\n0.270348 0.205065 0.841021 Ge\n0.811180 0.238545 0.221821 Bi\n0.688820 0.238545 0.721821 Bi\n0.311180 0.761455 0.278179 Bi\n0.188820 0.761455 0.778179 Bi\n0.516601 0.986371 0.865628 S\n0.761022 0.583467 0.087455 S\n0.010322 0.001122 0.853530 S\n0.489678 0.001122 0.353530 S\n0.989678 0.998878 0.146470 S\n0.330656 0.409784 0.719125 S\n0.238978 0.416533 0.912545 S\n0.983399 0.986371 0.365628 S\n0.261022 0.416533 0.412545 S\n0.016601 0.013629 0.634372 S\n0.738978 0.583467 0.587455 S\n0.669344 0.590216 0.280875 S\n0.510322 0.998878 0.646470 S\n0.830656 0.590216 0.780875 S\n0.169344 0.409784 0.219125 S\n0.483399 0.013629 0.134372 S\n",
"nsites": 28,
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"elements": [
"Rb",
"Ge",
"Bi",
"S"
],
"chemical_system": "Bi-Ge-Rb-S",
"density": 4.049425746559159,
"density_atomic": 0.03446131084348804,
"volume": 812.5053665882533,
"volume_molar": 17.475077449463793,
"formula_full": "Rb4 Ge4 Bi4 S16",
"formula_reduced": "RbGeBiS4",
"formula_anonymous": "ABCD4",
"energy": -129.98031031,
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"updated_at": "2021-11-28T01:37:54.461000Z",
"spacegroup": 14
},
{
"id": "mp-776274",
"created_at": "2022-09-04T14:41:25.904502Z",
"structure_string": "Na10 Bi4 As2 C8 O32\n1.0\n0.000000 7.378279 7.498955\n7.342587 0.000000 7.498955\n7.342587 7.378279 0.000000\nNa Bi As C O\n10 4 2 8 32\ndirect\n0.553808 0.946192 0.553808 Na\n0.694943 0.305057 0.305057 Na\n0.305551 0.694449 0.305551 Na\n0.553621 0.553621 0.946379 Na\n0.946379 0.946379 0.553621 Na\n0.946458 0.553542 0.553542 Na\n0.305057 0.694943 0.694943 Na\n0.946192 0.553808 0.946192 Na\n0.553542 0.946458 0.946458 Na\n0.694449 0.305551 0.694449 Na\n0.130247 0.128977 0.116683 Bi\n0.624093 0.116683 0.128977 Bi\n0.116683 0.624093 0.130247 Bi\n0.128977 0.130247 0.624093 Bi\n0.750000 0.750000 0.750000 As\n0.500000 0.500000 0.500000 As\n0.342831 0.965074 0.344508 C\n0.344508 0.347587 0.342831 C\n0.347587 0.344508 0.965074 C\n0.965074 0.342831 0.347587 C\n0.906260 0.907403 0.291088 C\n0.291088 0.895249 0.906260 C\n0.895249 0.291088 0.907403 C\n0.907403 0.906260 0.895249 C\n0.920902 0.024291 0.289557 O\n0.334896 0.961997 0.475325 O\n0.475325 0.227782 0.334896 O\n0.765250 0.289557 0.024291 O\n0.222386 0.338855 0.466095 O\n0.682715 0.682971 0.951759 O\n0.951759 0.682556 0.682715 O\n0.336419 0.477464 0.224808 O\n0.224808 0.961309 0.336419 O\n0.477464 0.336419 0.961309 O\n0.961309 0.224808 0.477464 O\n0.682556 0.951759 0.682971 O\n0.682971 0.682715 0.682556 O\n0.023813 0.774814 0.292724 O\n0.292724 0.908648 0.023813 O\n0.972664 0.466095 0.338855 O\n0.289557 0.765250 0.920902 O\n0.961997 0.334896 0.227782 O\n0.227782 0.475325 0.961997 O\n0.583964 0.297486 0.559172 O\n0.559172 0.559378 0.583964 O\n0.294295 0.009286 0.775444 O\n0.775444 0.920975 0.294295 O\n0.009286 0.294295 0.920975 O\n0.920975 0.775444 0.009286 O\n0.297486 0.583964 0.559378 O\n0.559378 0.559172 0.297486 O\n0.024291 0.920902 0.765250 O\n0.466095 0.972664 0.222386 O\n0.774814 0.023813 0.908648 O\n0.908648 0.292724 0.774814 O\n0.338855 0.222386 0.972664 O\n",
"nsites": 56,
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"elements": [
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"Bi",
"As",
"C",
"O"
],
"chemical_system": "As-Bi-C-Na-O",
"density": 3.7271292912472123,
"density_atomic": 0.06892124426294094,
"volume": 812.5216048966673,
"volume_molar": 8.737713348622922,
"formula_full": "Na10 Bi4 As2 C8 O32",
"formula_reduced": "Na5Bi2As(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -374.47559813,
"energy_per_atom": -6.687064252321428,
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"updated_at": "2021-11-28T01:35:19.624000Z",
"spacegroup": 22
},
{
"id": "mp-1097081",
"created_at": "2022-09-04T14:40:00.968672Z",
"structure_string": "Al2 Fe1 Tc1\n1.0\n-4.953993 5.309016 7.723454\n4.953993 -5.309016 7.723454\n4.953993 5.309016 -7.723454\nAl Fe Tc\n2 1 1\ndirect\n0.000000 0.250981 0.250981 Al\n0.000000 0.749019 0.749019 Al\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
"Al",
"Fe",
"Tc"
],
"chemical_system": "Al-Fe-Tc",
"density": 0.42468854105579595,
"density_atomic": 0.004922877317842526,
"volume": 812.5329439964632,
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"formula_full": "Al2 Fe1 Tc1",
"formula_reduced": "Al2FeTc",
"formula_anonymous": "ABC2",
"energy": -15.32352257,
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"updated_at": "2021-11-28T01:34:46.212000Z",
"spacegroup": 71
},
{
"id": "mp-1199802",
"created_at": "2022-09-04T14:45:36.433209Z",
"structure_string": "Cu4 S4 N16 O20\n1.0\n7.646964 0.000000 0.000000\n0.000000 10.026099 0.000000\n0.000000 0.000000 10.598373\nCu S N O\n4 4 16 20\ndirect\n0.750000 0.448773 0.411446 Cu\n0.750000 0.948773 0.088554 Cu\n0.250000 0.551227 0.588554 Cu\n0.250000 0.051227 0.911446 Cu\n0.250000 0.283993 0.424978 S\n0.250000 0.783993 0.075022 S\n0.750000 0.716007 0.575022 S\n0.750000 0.216007 0.924978 S\n0.948602 0.020761 0.223098 N\n0.551398 0.520761 0.276902 N\n0.448602 0.979239 0.776902 N\n0.051398 0.479239 0.723098 N\n0.051398 0.979239 0.776902 N\n0.448602 0.479239 0.723098 N\n0.551398 0.020761 0.223098 N\n0.948602 0.520761 0.276902 N\n0.471341 0.498098 0.191813 N\n0.028659 0.998098 0.308187 N\n0.971341 0.501902 0.808187 N\n0.528659 0.001902 0.691813 N\n0.528659 0.501902 0.808187 N\n0.971341 0.001902 0.691813 N\n0.028659 0.498098 0.191813 N\n0.471341 0.998098 0.308187 N\n0.408825 0.225181 0.480646 O\n0.091175 0.725181 0.019354 O\n0.908825 0.774819 0.519354 O\n0.591175 0.274819 0.980646 O\n0.591175 0.774819 0.519354 O\n0.908825 0.274819 0.980646 O\n0.091175 0.225181 0.480646 O\n0.408825 0.725181 0.019354 O\n0.250000 0.435091 0.453080 O\n0.250000 0.935091 0.046920 O\n0.750000 0.564909 0.546920 O\n0.750000 0.064909 0.953080 O\n0.250000 0.271911 0.286942 O\n0.250000 0.771911 0.213058 O\n0.750000 0.728089 0.713058 O\n0.750000 0.228089 0.786942 O\n0.750000 0.286136 0.353808 O\n0.750000 0.786136 0.146192 O\n0.250000 0.713864 0.646192 O\n0.250000 0.213864 0.853808 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 812.5689711845511,
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"formula_full": "Cu4 S4 N16 O20",
"formula_reduced": "CuSN4O5",
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"energy": -290.58976626000003,
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"updated_at": "2021-11-28T01:37:10.395000Z",
"spacegroup": 62
},
{
"id": "mp-778841",
"created_at": "2022-09-04T14:42:45.274720Z",
"structure_string": "Li6 Mn3 V3 P12 O42\n1.0\n4.867003 0.000000 0.000000\n0.033028 8.343216 0.000000\n1.955819 0.139080 20.010929\nLi Mn V P O\n6 3 3 12 42\ndirect\n0.953297 0.641474 0.775649 Li\n0.715128 0.140485 0.890891 Li\n0.619387 0.640332 0.442012 Li\n0.382652 0.140270 0.557793 Li\n0.285554 0.641636 0.109355 Li\n0.047456 0.139769 0.224475 Li\n0.971165 0.001619 0.755899 Mn\n0.638600 0.998921 0.424173 Mn\n0.028343 0.499189 0.242806 Mn\n0.694598 0.502585 0.909490 V\n0.361896 0.500338 0.575315 V\n0.304548 0.001946 0.090531 V\n0.849763 0.712246 0.637695 P\n0.892675 0.318877 0.493802 P\n0.774663 0.820489 0.172784 P\n0.813353 0.217267 0.028832 P\n0.440221 0.823169 0.840068 P\n0.481003 0.216342 0.696260 P\n0.516152 0.710631 0.303489 P\n0.559329 0.321238 0.159781 P\n0.185289 0.717593 0.971259 P\n0.224297 0.320322 0.827949 P\n0.105978 0.821668 0.507468 P\n0.150544 0.209646 0.363460 P\n0.902065 0.675954 0.950529 O\n0.985791 0.846556 0.584345 O\n0.826012 0.305029 0.961936 O\n0.831466 0.794653 0.705086 O\n0.963538 0.061324 0.364034 O\n0.772299 0.174578 0.714322 O\n0.861414 0.824817 0.464017 O\n0.971637 0.963419 0.161486 O\n0.920502 0.658590 0.164707 O\n0.640135 0.964560 0.826510 O\n0.748072 0.158184 0.502473 O\n0.586953 0.660522 0.835075 O\n0.695023 0.462687 0.504815 O\n0.804873 0.323678 0.202854 O\n0.705451 0.561319 0.303044 O\n0.474520 0.327011 0.868854 O\n0.568859 0.672738 0.614912 O\n0.654397 0.841852 0.250428 O\n0.372858 0.568972 0.971684 O\n0.493945 0.305322 0.629558 O\n0.677840 0.348689 0.082731 O\n0.320071 0.848940 0.916927 O\n0.498794 0.793429 0.370681 O\n0.627718 0.069102 0.028371 O\n0.343676 0.343686 0.750190 O\n0.439099 0.169281 0.383444 O\n0.525033 0.826582 0.131537 O\n0.297123 0.066887 0.694903 O\n0.195400 0.826121 0.796631 O\n0.307071 0.962416 0.494042 O\n0.412802 0.159271 0.165003 O\n0.252817 0.658830 0.501501 O\n0.357315 0.462670 0.173418 O\n0.079937 0.159249 0.835442 O\n0.026587 0.464216 0.839065 O\n0.143200 0.325181 0.534848 O\n0.228314 0.670141 0.283265 O\n0.039284 0.564381 0.636970 O\n0.168213 0.292745 0.295621 O\n0.173982 0.804811 0.037788 O\n0.012485 0.340647 0.416074 O\n0.097534 0.176172 0.049643 O\n",
"nsites": 66,
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"elements": [
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],
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"density": 2.8669971447638694,
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"volume": 812.5729340048099,
"volume_molar": 7.41428573688357,
"formula_full": "Li6 Mn3 V3 P12 O42",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -514.25477059,
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"updated_at": "2021-11-28T01:36:09.660000Z",
"spacegroup": 1
},
{
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