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{
"id": "mp-864645",
"created_at": "2022-09-04T14:48:09.146675Z",
"structure_string": "Yb4 Si4 Pt8\n1.0\n5.540287 0.000000 0.000000\n0.000000 6.926259 0.000000\n0.000000 0.000000 7.313377\nYb Si Pt\n4 4 8\ndirect\n0.129387 0.750000 0.479575 Yb\n0.370613 0.750000 0.979575 Yb\n0.629387 0.250000 0.020425 Yb\n0.870613 0.250000 0.520425 Yb\n0.127694 0.250000 0.876363 Si\n0.372306 0.250000 0.376363 Si\n0.627694 0.750000 0.623637 Si\n0.872306 0.750000 0.123637 Si\n0.102201 0.051813 0.173385 Pt\n0.102201 0.448187 0.173385 Pt\n0.397799 0.051813 0.673385 Pt\n0.397799 0.448187 0.673385 Pt\n0.602201 0.551813 0.326615 Pt\n0.602201 0.948187 0.326615 Pt\n0.897799 0.551813 0.826615 Pt\n0.897799 0.948187 0.826615 Pt\n",
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{
"id": "mp-1184398",
"created_at": "2022-09-04T14:48:09.236004Z",
"structure_string": "Cs6 Mo4 Br2 O14\n1.0\n3.328183 -5.764581 0.000000\n3.328183 5.764581 0.000000\n0.000000 0.000000 16.944717\nCs Mo Br O\n6 4 2 14\ndirect\n0.333333 0.666667 0.954375 Cs\n0.666667 0.333333 0.454375 Cs\n0.666667 0.333333 0.045625 Cs\n0.333333 0.666667 0.545625 Cs\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.000000 0.000000 0.863196 Mo\n0.000000 0.000000 0.363196 Mo\n0.000000 0.000000 0.136804 Mo\n0.000000 0.000000 0.636804 Mo\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n0.000000 0.000000 0.750000 O\n0.000000 0.000000 0.250000 O\n0.854804 0.709607 0.899721 O\n0.145196 0.290393 0.399721 O\n0.290393 0.145196 0.899721 O\n0.854804 0.145196 0.899721 O\n0.145196 0.854804 0.399721 O\n0.709607 0.854804 0.399721 O\n0.145196 0.290393 0.100279 O\n0.145196 0.854804 0.100279 O\n0.709607 0.854804 0.100279 O\n0.290393 0.145196 0.600279 O\n0.854804 0.145196 0.600279 O\n0.854804 0.709607 0.600279 O\n",
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],
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"formula_full": "Cs6 Mo4 Br2 O14",
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"spacegroup": 194
},
{
"id": "mp-1214223",
"created_at": "2022-09-04T14:48:09.063339Z",
"structure_string": "C8 S8 N4 Cl12\n1.0\n6.089907 0.000000 0.000000\n0.000000 10.431634 0.000000\n0.000000 0.000000 11.763936\nC S N Cl\n8 8 4 12\ndirect\n0.296981 0.493471 0.174652 C\n0.203019 0.506529 0.674652 C\n0.703019 0.993471 0.325348 C\n0.796981 0.006529 0.825348 C\n0.162509 0.577871 0.110287 C\n0.337491 0.422129 0.610287 C\n0.837491 0.077871 0.389713 C\n0.662509 0.922129 0.889713 C\n0.040729 0.875495 0.435233 S\n0.459271 0.124505 0.935233 S\n0.959271 0.375495 0.064767 S\n0.540729 0.624505 0.564767 S\n0.220854 0.336831 0.169592 S\n0.279146 0.663169 0.669592 S\n0.779146 0.836831 0.330408 S\n0.720854 0.163169 0.830408 S\n0.006268 0.028633 0.444353 N\n0.493732 0.971367 0.944353 N\n0.993732 0.528633 0.055647 N\n0.506268 0.471367 0.555647 N\n0.283339 0.261367 0.601201 Cl\n0.216661 0.738633 0.101201 Cl\n0.716661 0.761367 0.898799 Cl\n0.783339 0.238633 0.398799 Cl\n0.038257 0.101903 0.098742 Cl\n0.461743 0.898097 0.598742 Cl\n0.961743 0.601903 0.401258 Cl\n0.538257 0.398097 0.901258 Cl\n0.477103 0.037870 0.252543 Cl\n0.022897 0.962130 0.752543 Cl\n0.522897 0.537870 0.247457 Cl\n0.977103 0.462130 0.747457 Cl\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "C-Cl-N-S",
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"volume": 747.3355725482203,
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"formula_full": "C8 S8 N4 Cl12",
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"spacegroup": 19
},
{
"id": "mp-1235161",
"created_at": "2022-09-04T14:48:09.125367Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.602640 0.089149 -4.739328\n-0.029877 4.853815 -0.106206\n7.058830 -0.160609 4.759877\nLi Cu O F\n1 6 1 11\ndirect\n0.004146 0.000564 0.497564 Li\n0.003093 0.999805 0.003094 Cu\n0.503754 0.519481 0.023776 Cu\n0.390724 0.984491 0.310721 Cu\n0.851232 0.495723 0.319242 Cu\n0.145761 0.512692 0.682988 Cu\n0.627402 0.000910 0.691449 Cu\n0.565622 0.681436 0.231744 O\n0.289429 0.195711 0.084771 F\n0.069195 0.802044 0.283362 F\n0.805084 0.291033 0.077081 F\n0.164510 0.292019 0.409751 F\n0.681458 0.174896 0.404694 F\n0.323784 0.820856 0.604542 F\n0.842340 0.704019 0.589294 F\n0.447147 0.324404 0.778085 F\n0.200297 0.707293 0.926805 F\n0.946312 0.197433 0.717818 F\n0.713708 0.809077 0.917906 F\n",
"nsites": 19,
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"elements": [
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"chemical_system": "Cu-F-Li-O",
"density": 4.5786459672473745,
"density_atomic": 0.08543587001508325,
"volume": 222.38902695841512,
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"formula_full": "Li1 Cu6 O1 F11",
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},
{
"id": "mp-7444",
"created_at": "2022-09-04T14:48:10.177358Z",
"structure_string": "Rb8 Sb8\n1.0\n7.363120 0.000000 0.000000\n0.000000 7.509677 0.000000\n0.000000 0.000000 13.037229\nRb Sb\n8 8\ndirect\n0.831523 0.351441 0.708847 Rb\n0.331523 0.148559 0.291153 Rb\n0.168477 0.851441 0.791153 Rb\n0.668477 0.648559 0.208847 Rb\n0.096433 0.600377 0.419110 Rb\n0.596433 0.899623 0.580890 Rb\n0.903567 0.100377 0.080890 Rb\n0.403567 0.399623 0.919110 Rb\n0.591446 0.444496 0.464795 Sb\n0.091446 0.055504 0.535205 Sb\n0.408554 0.944496 0.035205 Sb\n0.908554 0.555504 0.964795 Sb\n0.330064 0.326384 0.618111 Sb\n0.830064 0.173616 0.381889 Sb\n0.669936 0.826384 0.881889 Sb\n0.169936 0.673616 0.118111 Sb\n",
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"elements": [
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"volume": 720.8890524923899,
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"formula_full": "Rb8 Sb8",
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"spacegroup": 19
},
{
"id": "mp-1189633",
"created_at": "2022-09-04T14:48:10.191046Z",
"structure_string": "Sb8 S12\n1.0\n3.877402 0.000000 0.000000\n0.000000 11.214265 0.000000\n0.000000 0.000000 12.201114\nSb S\n8 12\ndirect\n0.500000 0.174301 0.285223 Sb\n0.000000 0.674301 0.714777 Sb\n0.000000 0.466334 0.395577 Sb\n0.500000 0.966334 0.604423 Sb\n0.000000 0.830639 0.219325 Sb\n0.500000 0.330639 0.780675 Sb\n0.500000 0.532307 0.114879 Sb\n0.000000 0.032307 0.885121 Sb\n0.000000 0.055835 0.372113 S\n0.500000 0.555835 0.627887 S\n0.500000 0.309834 0.452532 S\n0.000000 0.809834 0.547468 S\n0.000000 0.372671 0.210419 S\n0.500000 0.872671 0.789581 S\n0.500000 0.940827 0.126013 S\n0.000000 0.440827 0.873987 S\n0.000000 0.685352 0.056748 S\n0.500000 0.185352 0.943252 S\n0.500000 0.622940 0.300716 S\n0.000000 0.122940 0.699284 S\n",
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"formula_full": "Sb8 S12",
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{
"id": "mp-1216694",
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"structure_string": "Tm4 Al4 Fe4\n1.0\n-2.594060 -4.583606 0.000000\n-2.672053 4.628632 0.000000\n0.000000 0.000000 -8.607495\nTm Al Fe\n4 4 4\ndirect\n0.666784 0.333397 0.553611 Tm\n0.337741 0.668870 0.426053 Tm\n0.337741 0.668870 0.073947 Tm\n0.666784 0.333397 0.946389 Tm\n0.989191 0.994613 0.484717 Al\n0.989191 0.994613 0.015283 Al\n0.175130 0.340274 0.750000 Al\n0.175083 0.834849 0.750000 Al\n0.666730 0.833394 0.750000 Fe\n0.824455 0.644515 0.250000 Fe\n0.824445 0.179865 0.250000 Fe\n0.346725 0.173343 0.250000 Fe\n",
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{
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{
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{
"id": "mp-1094553",
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{
"id": "mp-32385",
"created_at": "2022-09-04T14:48:11.001224Z",
"structure_string": "Ni7 P6 O24\n1.0\n8.720137 -0.237886 -1.407516\n2.853780 8.243381 1.407516\n0.060564 -0.087560 6.530855\nNi P O\n7 6 24\ndirect\n0.644235 0.970760 0.190135 Ni\n0.622151 0.613540 0.003391 Ni\n0.364417 0.020658 0.816427 Ni\n0.386460 0.377849 0.003391 Ni\n0.004333 0.995667 0.003358 Ni\n0.979342 0.635583 0.816427 Ni\n0.029241 0.355765 0.190135 Ni\n0.109293 0.284271 0.728743 P\n0.292887 0.100674 0.277845 P\n0.306973 0.693027 0.017780 P\n0.701612 0.298387 0.988944 P\n0.715728 0.890706 0.728743 P\n0.899326 0.707113 0.277845 P\n0.355613 0.016688 0.508423 O\n0.897815 0.881366 0.791004 O\n0.025320 0.346953 0.498147 O\n0.715542 0.720217 0.231874 O\n0.790140 0.394460 0.123202 O\n0.728732 0.706968 0.774698 O\n0.890000 0.889184 0.215533 O\n0.118633 0.102186 0.791004 O\n0.020182 0.392456 0.865438 O\n0.110816 0.110000 0.215533 O\n0.983312 0.644387 0.508423 O\n0.293032 0.271268 0.774698 O\n0.218431 0.596973 0.883494 O\n0.279782 0.284458 0.231874 O\n0.607544 0.979818 0.865438 O\n0.194989 0.805011 0.120229 O\n0.403026 0.781569 0.883494 O\n0.445961 0.554039 0.168778 O\n0.988362 0.598908 0.141118 O\n0.653047 0.974680 0.498147 O\n0.562605 0.437395 0.837987 O\n0.605541 0.209859 0.123202 O\n0.813623 0.186377 0.886526 O\n0.401093 0.011638 0.141118 O\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.4211173734922813,
"density_atomic": 0.0777306696844791,
"volume": 476.00258881325436,
"volume_molar": 7.74744484312924,
"formula_full": "Ni7 P6 O24",
"formula_reduced": "Ni7(PO4)6",
"formula_anonymous": "A6B7C24",
"energy": -265.94187751,
"energy_per_atom": -7.1876183110810805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.66687751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.962000Z",
"spacegroup": 12
},
{
"id": "mp-1247582",
"created_at": "2022-09-04T14:48:07.430805Z",
"structure_string": "Sr1 Ca7 Ti3 Mn5 O21\n1.0\n7.930131 -0.034641 0.054316\n-0.033893 7.818560 -0.039260\n0.052060 -0.039612 7.796618\nSr Ca Ti Mn O\n1 7 3 5 21\ndirect\n0.244861 0.267135 0.250944 Sr\n0.266433 0.299203 0.724675 Ca\n0.220013 0.726539 0.278005 Ca\n0.242977 0.704773 0.741483 Ca\n0.773016 0.264964 0.280230 Ca\n0.707266 0.279509 0.744517 Ca\n0.730581 0.742062 0.259326 Ca\n0.739196 0.731872 0.732325 Ca\n0.028051 0.983478 0.985606 Ti\n0.001636 0.997961 0.521763 Ti\n0.495151 0.990495 0.985331 Ti\n0.986043 0.503935 0.021717 Mn\n0.994623 0.499481 0.514923 Mn\n0.509803 0.002188 0.467139 Mn\n0.493083 0.503503 0.994892 Mn\n0.499701 0.508152 0.493479 Mn\n0.967226 0.975051 0.762571 O\n0.006161 0.485948 0.267188 O\n0.993034 0.516468 0.770020 O\n0.581270 0.050002 0.189919 O\n0.592585 0.991840 0.766782 O\n0.496685 0.541242 0.744975 O\n0.257503 0.954710 0.977601 O\n0.221487 0.003813 0.419784 O\n0.244564 0.534752 0.015111 O\n0.257836 0.493919 0.499380 O\n0.794370 0.985679 0.429557 O\n0.732174 0.459686 0.035652 O\n0.739302 0.516566 0.489885 O\n0.984204 0.188911 0.079684 O\n0.994275 0.247458 0.535679 O\n0.955703 0.790419 0.085554 O\n0.022956 0.746577 0.515298 O\n0.450537 0.258185 0.951872 O\n0.506643 0.259801 0.508336 O\n0.535101 0.749082 0.025523 O\n0.483953 0.744642 0.433274 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.856023477612719,
"density_atomic": 0.07654685843149851,
"volume": 483.36405645061393,
"volume_molar": 7.867260503432926,
"formula_full": "Sr1 Ca7 Ti3 Mn5 O21",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -296.42190291,
"energy_per_atom": -8.01140278135135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.65490291,
"band_gap": 0.0750000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0008656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.190000Z",
"spacegroup": 1
}
]
}