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{
"id": "mp-868046",
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"structure_string": "Fe9 Cu3 O16\n1.0\n-0.000155 -4.142038 -4.141045\n-0.022526 4.157732 -4.156706\n8.339225 -0.022395 0.022752\nFe Cu O\n9 3 16\ndirect\n0.000649 0.998001 0.997506 Fe\n0.254165 0.501460 0.122558 Fe\n0.746838 0.501715 0.122442 Fe\n0.999736 0.250796 0.377513 Fe\n0.999882 0.750266 0.375494 Fe\n0.749477 0.997576 0.625921 Fe\n0.250379 0.998729 0.625991 Fe\n0.500141 0.253186 0.875955 Fe\n0.499630 0.747267 0.875517 Fe\n0.499705 0.998225 0.253365 Cu\n0.499971 0.500219 0.501740 Cu\n0.000147 0.502666 0.747056 Cu\n0.499334 0.724102 0.109280 O\n0.500363 0.276580 0.110565 O\n0.000766 0.267834 0.128066 O\n0.001433 0.730542 0.131995 O\n0.226575 0.506640 0.356628 O\n0.771731 0.506472 0.357842 O\n0.771347 0.994979 0.391358 O\n0.227162 0.992883 0.389389 O\n0.999152 0.776389 0.611242 O\n0.001708 0.218904 0.618831 O\n0.499609 0.224552 0.642216 O\n0.498968 0.778340 0.641749 O\n0.729621 0.998168 0.866455 O\n0.270648 0.999108 0.866542 O\n0.278210 0.501285 0.887618 O\n0.722655 0.503115 0.889166 O\n",
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{
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"created_at": "2022-09-04T14:40:42.105543Z",
"structure_string": "La8 Bi3 Pb3\n1.0\n4.946737 7.003909 0.000000\n-4.946737 7.003909 0.000000\n0.000000 6.960281 6.998321\nLa Bi Pb\n8 3 3\ndirect\n0.353978 0.998627 0.251722 La\n0.143845 0.501066 0.106342 La\n0.498934 0.856155 0.893658 La\n0.001373 0.646022 0.748278 La\n0.645579 0.500658 0.604706 La\n0.855949 0.999660 0.251503 La\n0.499342 0.354421 0.395294 La\n0.000340 0.144051 0.748497 La\n0.250024 0.250121 0.875268 Bi\n0.749879 0.749976 0.124732 Bi\n0.625996 0.374004 0.000000 Bi\n0.874148 0.125852 0.500000 Pb\n0.125661 0.625047 0.374742 Pb\n0.374953 0.874339 0.625258 Pb\n",
"nsites": 14,
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"volume": 484.93459819618255,
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"formula_full": "La8 Bi3 Pb3",
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{
"id": "mp-1188697",
"created_at": "2022-09-04T14:40:42.116425Z",
"structure_string": "Zr10 Ir6\n1.0\n4.058762 -7.029981 0.000000\n4.058762 7.029981 0.000000\n0.000000 0.000000 5.522100\nZr Ir\n10 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.756200 0.756200 0.750000 Zr\n0.243800 0.000000 0.750000 Zr\n0.000000 0.243800 0.750000 Zr\n0.243800 0.243800 0.250000 Zr\n0.756200 0.000000 0.250000 Zr\n0.000000 0.756200 0.250000 Zr\n0.395778 0.395778 0.750000 Ir\n0.604222 0.000000 0.750000 Ir\n0.000000 0.604222 0.750000 Ir\n0.604222 0.604222 0.250000 Ir\n0.395778 0.000000 0.250000 Ir\n0.000000 0.395778 0.250000 Ir\n",
"nsites": 16,
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"elements": [
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"density": 10.884315650697213,
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"volume": 315.12437665140567,
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"formula_full": "Zr10 Ir6",
"formula_reduced": "Zr5Ir3",
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},
{
"id": "mp-690539",
"created_at": "2022-09-04T14:40:42.128770Z",
"structure_string": "Cr1 Ni1 F6\n1.0\n4.732694 -2.555133 0.000000\n4.732694 2.555133 0.000000\n3.353204 0.000000 4.205130\nCr Ni F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ni\n0.848019 0.629264 0.261947 F\n0.629264 0.261947 0.848019 F\n0.261947 0.848019 0.629264 F\n0.738053 0.151981 0.370736 F\n0.370736 0.738053 0.151981 F\n0.151981 0.370736 0.738053 F\n",
"nsites": 8,
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"density": 3.6684448807053425,
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"volume": 101.7024367122006,
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"formula_full": "Cr1 Ni1 F6",
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"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:35:02.961000Z",
"spacegroup": 148
},
{
"id": "mp-756131",
"created_at": "2022-09-04T14:40:42.192358Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n7.662064 0.000000 0.000000\n0.000000 7.662064 0.000000\n0.000000 0.000000 14.623938\nSr Ca I\n4 2 12\ndirect\n0.000000 0.000000 0.333593 Sr\n0.000000 0.000000 0.666407 Sr\n0.500000 0.500000 0.166407 Sr\n0.500000 0.500000 0.833593 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.194085 0.805915 0.160067 I\n0.194085 0.805915 0.839933 I\n0.205336 0.794664 0.500000 I\n0.294664 0.294664 0.000000 I\n0.305915 0.305915 0.339933 I\n0.305915 0.305915 0.660067 I\n0.694085 0.694085 0.339933 I\n0.694085 0.694085 0.660067 I\n0.705336 0.705336 0.000000 I\n0.794664 0.205336 0.500000 I\n0.805915 0.194085 0.160067 I\n0.805915 0.194085 0.839933 I\n",
"nsites": 18,
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"elements": [
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"Ca",
"I"
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"chemical_system": "Ca-I-Sr",
"density": 3.778368589318852,
"density_atomic": 0.020966050013260993,
"volume": 858.5308147512301,
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"formula_full": "Sr4 Ca2 I12",
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"energy": -63.48782188,
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"spacegroup": 136
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{
"id": "mp-1174297",
"created_at": "2022-09-04T14:40:42.214523Z",
"structure_string": "Li8 Mn6 O14\n1.0\n5.075237 0.000000 0.000000\n1.512521 4.860035 0.000000\n1.930003 0.557343 10.484025\nLi Mn O\n8 6 14\ndirect\n0.000000 0.500000 0.500000 Li\n0.564490 0.497349 0.363114 Li\n0.127331 0.506774 0.224202 Li\n0.723843 0.494323 0.066343 Li\n0.276157 0.505677 0.933657 Li\n0.872669 0.493226 0.775798 Li\n0.435510 0.502651 0.636886 Li\n0.500000 0.000000 0.500000 Li\n0.941075 0.985414 0.635658 Mn\n0.058925 0.014586 0.364342 Mn\n0.624366 0.015479 0.224134 Mn\n0.207795 0.004078 0.073981 Mn\n0.792205 0.995922 0.926019 Mn\n0.375634 0.984521 0.775866 Mn\n0.706084 0.756307 0.638730 O\n0.213665 0.781035 0.503010 O\n0.820847 0.780234 0.349532 O\n0.353808 0.796617 0.228084 O\n0.969999 0.768283 0.063167 O\n0.544462 0.767863 0.921694 O\n0.126128 0.756831 0.772594 O\n0.293916 0.243693 0.361270 O\n0.873872 0.243169 0.227406 O\n0.455538 0.232137 0.078306 O\n0.030001 0.231717 0.936833 O\n0.646192 0.203383 0.771916 O\n0.179153 0.219766 0.650468 O\n0.786335 0.218965 0.496990 O\n",
"nsites": 28,
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"volume": 258.5971726340811,
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"formula_full": "Li8 Mn6 O14",
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"energy": -199.3821664,
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{
"id": "mp-1184106",
"created_at": "2022-09-04T14:40:42.224376Z",
"structure_string": "Er2 Al1 Cd1\n1.0\n0.000000 3.640028 3.640028\n3.640028 0.000000 3.640028\n3.640028 3.640028 0.000000\nEr Al Cd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Cd\n",
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"formula_full": "Er2 Al1 Cd1",
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{
"id": "mp-1185131",
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"structure_string": "La1 Pm1 Mg2\n1.0\n0.000000 3.904043 3.904043\n3.904043 0.000000 3.904043\n3.904043 3.904043 0.000000\nLa Pm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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"structure_string": "Nd2 Cu2 Sb4\n1.0\n4.369186 0.000000 0.000000\n0.000000 4.369186 0.000000\n0.000000 0.000000 10.136191\nNd Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.750586 Nd\n0.500000 0.000000 0.249414 Nd\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.346105 Sb\n0.500000 0.000000 0.653895 Sb\n",
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{
"id": "mp-36988",
"created_at": "2022-09-04T14:40:42.292131Z",
"structure_string": "Ca2 Al4 Se8\n1.0\n3.133140 -5.379275 0.000000\n3.133140 5.379275 0.000000\n0.000000 0.000000 10.751293\nCa Al Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Ca\n0.500000 0.500000 0.250000 Ca\n0.236211 0.760032 0.500000 Al\n0.239968 0.763789 0.000000 Al\n0.760032 0.236211 0.000000 Al\n0.763789 0.239968 0.500000 Al\n0.000000 0.500000 0.672073 Se\n0.190189 0.349108 0.000000 Se\n0.349108 0.190189 0.500000 Se\n0.650892 0.809811 0.500000 Se\n0.500000 0.000000 0.827927 Se\n0.500000 0.000000 0.172073 Se\n0.809811 0.650892 0.000000 Se\n0.000000 0.500000 0.327927 Se\n",
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{
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"structure_string": "Bi8 Ru12 C36 O36\n1.0\n9.228337 0.000000 0.000000\n4.109448 8.528579 0.000000\n0.666457 1.381502 23.400113\nBi Ru C O\n8 12 36 36\ndirect\n0.891612 0.364192 0.533669 Bi\n0.926822 0.336815 0.037564 Bi\n0.108927 0.809992 0.287239 Bi\n0.073178 0.663185 0.962436 Bi\n0.891073 0.190008 0.712761 Bi\n0.108388 0.635808 0.466331 Bi\n0.204210 0.711442 0.782584 Bi\n0.795790 0.288558 0.217416 Bi\n0.743879 0.461340 0.639241 Ru\n0.043328 0.301916 0.149416 Ru\n0.173657 0.857228 0.398807 Ru\n0.694748 0.490781 0.119789 Ru\n0.151872 0.860305 0.885444 Ru\n0.256121 0.538660 0.360759 Ru\n0.956672 0.698084 0.850584 Ru\n0.092763 0.229281 0.627698 Ru\n0.305252 0.509219 0.880211 Ru\n0.907237 0.770719 0.372302 Ru\n0.848128 0.139695 0.114556 Ru\n0.826343 0.142772 0.601193 Ru\n0.744166 0.038303 0.161907 C\n0.681174 0.530981 0.714692 C\n0.861395 0.777265 0.777048 C\n0.483941 0.519721 0.912460 C\n0.966135 0.496498 0.848109 C\n0.240874 0.886522 0.954711 C\n0.648899 0.128038 0.640076 C\n0.754537 0.971966 0.343671 C\n0.262310 0.343480 0.390225 C\n0.140678 0.350791 0.677808 C\n0.756628 0.801083 0.890582 C\n0.027296 0.070832 0.389092 C\n0.463315 0.495615 0.386044 C\n0.516059 0.480279 0.087540 C\n0.752137 0.133842 0.526504 C\n0.950104 0.035058 0.886319 C\n0.243372 0.198917 0.109418 C\n0.693357 0.663089 0.071652 C\n0.424371 0.376626 0.820907 C\n0.759126 0.113478 0.045289 C\n0.536685 0.504385 0.613956 C\n0.235629 0.237078 0.568143 C\n0.764371 0.762922 0.431857 C\n0.049896 0.964942 0.113681 C\n0.351101 0.871962 0.359924 C\n0.575629 0.623374 0.179093 C\n0.247863 0.866158 0.473496 C\n0.033865 0.503502 0.151891 C\n0.255834 0.961697 0.838093 C\n0.318826 0.469019 0.285308 C\n0.737690 0.656520 0.609775 C\n0.245463 0.028034 0.656329 C\n0.306643 0.336911 0.928348 C\n0.138605 0.222735 0.222952 C\n0.859322 0.649209 0.322192 C\n0.972704 0.929168 0.610908 C\n0.683621 0.775407 0.045363 O\n0.939756 0.203749 0.383164 O\n0.299745 0.907317 0.994522 O\n0.370771 0.409450 0.242567 O\n0.406793 0.535199 0.598830 O\n0.208143 0.175472 0.266059 O\n0.791857 0.824528 0.733941 O\n0.173434 0.425709 0.707909 O\n0.597627 0.521029 0.932346 O\n0.653101 0.093778 0.329154 O\n0.662057 0.765431 0.462745 O\n0.060244 0.796251 0.616836 O\n0.316379 0.224593 0.954637 O\n0.826566 0.574291 0.292091 O\n0.370757 0.132493 0.090052 O\n0.629243 0.867507 0.909948 O\n0.827360 0.146236 0.886032 O\n0.701156 0.117361 0.483828 O\n0.507851 0.283967 0.789904 O\n0.492149 0.716033 0.210096 O\n0.973356 0.371218 0.844846 O\n0.402373 0.478971 0.067654 O\n0.629229 0.590550 0.757433 O\n0.593207 0.464801 0.401170 O\n0.337943 0.234569 0.537255 O\n0.722462 0.781663 0.594730 O\n0.683925 0.966315 0.186257 O\n0.536165 0.123709 0.661816 O\n0.346899 0.906222 0.670846 O\n0.316075 0.033685 0.813743 O\n0.172640 0.853764 0.113968 O\n0.700255 0.092683 0.005478 O\n0.463835 0.876291 0.338184 O\n0.298844 0.882639 0.516172 O\n0.026644 0.628782 0.155154 O\n0.277538 0.218337 0.405270 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"Ru",
"C",
"O"
],
"chemical_system": "Bi-C-O-Ru",
"density": 3.5101093408171753,
"density_atomic": 0.04995394028512852,
"volume": 1841.6965603690076,
"volume_molar": 12.055386873641305,
"formula_full": "Bi8 Ru12 C36 O36",
"formula_reduced": "Bi2Ru3(CO)9",
"formula_anonymous": "A2B3C9D9",
"energy": -732.72797196,
"energy_per_atom": -7.964434477826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -707.99597196,
"band_gap": 2.1361,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0540757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.466000Z",
"spacegroup": 2
},
{
"id": "mp-1221366",
"created_at": "2022-09-04T14:40:42.003791Z",
"structure_string": "Mn2 Ni10 B4 O20\n1.0\n3.009188 0.000000 0.000000\n0.000000 9.226497 0.000000\n0.000000 0.000000 12.410510\nMn Ni B O\n2 10 4 20\ndirect\n0.000000 0.008928 0.613467 Mn\n0.000000 0.991072 0.113467 Mn\n0.500000 0.254928 0.498559 Ni\n0.500000 0.745072 0.998559 Ni\n0.500000 0.255089 0.220048 Ni\n0.500000 0.253525 0.781889 Ni\n0.500000 0.746475 0.281889 Ni\n0.500000 0.744911 0.720048 Ni\n0.000000 0.744934 0.498650 Ni\n0.000000 0.255066 0.998650 Ni\n0.000000 0.490304 0.386155 Ni\n0.000000 0.509696 0.886155 Ni\n0.000000 0.526367 0.139870 B\n0.000000 0.976395 0.860287 B\n0.000000 0.023605 0.360288 B\n0.000000 0.473633 0.639870 B\n0.500000 0.636086 0.422512 O\n0.500000 0.869351 0.578527 O\n0.500000 0.130649 0.078527 O\n0.500000 0.363914 0.922512 O\n0.500000 0.358191 0.357339 O\n0.500000 0.139496 0.642812 O\n0.500000 0.860504 0.142812 O\n0.500000 0.641809 0.857339 O\n0.000000 0.600659 0.236411 O\n0.000000 0.898583 0.763849 O\n0.000000 0.101417 0.263849 O\n0.000000 0.399341 0.736411 O\n0.000000 0.374483 0.140846 O\n0.000000 0.125441 0.858767 O\n0.000000 0.874559 0.358767 O\n0.000000 0.625517 0.640846 O\n0.000000 0.398855 0.543243 O\n0.000000 0.101358 0.456768 O\n0.000000 0.898642 0.956768 O\n0.000000 0.601145 0.043243 O\n",
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"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Mn-Ni-O",
"density": 5.108535458282073,
"density_atomic": 0.10447844634573528,
"volume": 344.5686766902185,
"volume_molar": 5.764002979209519,
"formula_full": "Mn2 Ni10 B4 O20",
"formula_reduced": "MnNi5(BO5)2",
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"updated_at": "2021-11-28T01:35:05.309000Z",
"spacegroup": 26
}
]
}