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{
"id": "mp-1227379",
"created_at": "2022-09-04T14:42:47.694109Z",
"structure_string": "Ce2 Ni1 Sn4\n1.0\n2.263547 -8.605595 0.000000\n2.263547 8.605595 0.000000\n0.000000 0.000000 4.502254\nCe Ni Sn\n2 1 4\ndirect\n0.104586 0.895414 0.000000 Ce\n0.896263 0.103737 0.500000 Ce\n0.310534 0.689466 0.000000 Ni\n0.741800 0.258200 0.000000 Sn\n0.240934 0.759066 0.500000 Sn\n0.455373 0.544627 0.000000 Sn\n0.565910 0.434090 0.500000 Sn\n",
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{
"id": "mp-1245244",
"created_at": "2022-09-04T14:42:48.039046Z",
"structure_string": "Ga50 N50\n1.0\n11.846727 -0.157690 0.309897\n-0.161702 11.523321 0.326544\n0.320181 0.332375 11.513651\nGa N\n50 50\ndirect\n0.912576 0.950330 0.442881 Ga\n0.079485 0.753979 0.365536 Ga\n0.810366 0.833028 0.001841 Ga\n0.074016 0.839036 0.952377 Ga\n0.204641 0.218471 0.189824 Ga\n0.245009 0.851761 0.804733 Ga\n0.610824 0.771131 0.755421 Ga\n0.938862 0.162600 0.270251 Ga\n0.348829 0.124463 0.624882 Ga\n0.437595 0.109327 0.109190 Ga\n0.378105 0.869669 0.614157 Ga\n0.366047 0.905381 0.985408 Ga\n0.465405 0.305810 0.188645 Ga\n0.746900 0.395076 0.202627 Ga\n0.108290 0.150819 0.503311 Ga\n0.633041 0.006223 0.931478 Ga\n0.073659 0.990214 0.685231 Ga\n0.525938 0.516401 0.841254 Ga\n0.067877 0.779339 0.616704 Ga\n0.072589 0.406826 0.411680 Ga\n0.670971 0.952301 0.438624 Ga\n0.473749 0.375996 0.597186 Ga\n0.951976 0.572552 0.330847 Ga\n0.847599 0.236097 0.866755 Ga\n0.272703 0.295354 0.423121 Ga\n0.390219 0.689483 0.930447 Ga\n0.927142 0.625849 0.069077 Ga\n0.254487 0.510989 0.285168 Ga\n0.316005 0.710530 0.151273 Ga\n0.763180 0.120218 0.112555 Ga\n0.886560 0.414000 0.630595 Ga\n0.855571 0.154057 0.558391 Ga\n0.569290 0.033682 0.650262 Ga\n0.808533 0.704715 0.529999 Ga\n0.225181 0.929031 0.179582 Ga\n0.120206 0.571645 0.595732 Ga\n0.683773 0.499198 0.696533 Ga\n0.793453 0.929560 0.704338 Ga\n0.913523 0.703104 0.768732 Ga\n0.791417 0.762934 0.302045 Ga\n0.768429 0.428348 0.422670 Ga\n0.941766 0.307690 0.065639 Ga\n0.975206 0.902810 0.146175 Ga\n0.657516 0.253808 0.657573 Ga\n0.668290 0.663362 0.000574 Ga\n0.374157 0.634135 0.679066 Ga\n0.326846 0.756873 0.394651 Ga\n0.546308 0.766725 0.468448 Ga\n0.604987 0.329387 0.981589 Ga\n0.786001 0.490283 0.925227 Ga\n0.592423 0.205497 0.381869 N\n0.411593 0.184343 0.807630 N\n0.332892 0.022072 0.436487 N\n0.780537 0.000894 0.549110 N\n0.959323 0.796378 0.487374 N\n0.773510 0.758211 0.693771 N\n0.789528 0.302231 0.545733 N\n0.501864 0.742805 0.637494 N\n0.854592 0.008751 0.213189 N\n0.326187 0.410853 0.006987 N\n0.599054 0.388609 0.139389 N\n0.553813 0.681172 0.895406 N\n0.297751 0.556516 0.551197 N\n0.783116 0.536241 0.555032 N\n0.208423 0.348551 0.731673 N\n0.921875 0.025544 0.754730 N\n0.053020 0.242662 0.171962 N\n0.617531 0.739203 0.248935 N\n0.386085 0.263555 0.527201 N\n0.936219 0.735850 0.926919 N\n0.095509 0.616157 0.111595 N\n0.156827 0.694927 0.072663 N\n0.377006 0.156808 0.898864 N\n0.085752 0.891330 0.262382 N\n0.501639 0.509859 0.343235 N\n0.367431 0.562707 0.830082 N\n0.037105 0.434737 0.572301 N\n0.498419 0.985047 0.028334 N\n0.551775 0.468589 0.414211 N\n0.122744 0.544750 0.828924 N\n0.580561 0.703099 0.166808 N\n0.968491 0.113995 0.430705 N\n0.806169 0.938273 0.313865 N\n0.314411 0.586512 0.442097 N\n0.283096 0.082214 0.161056 N\n0.872390 0.756542 0.155182 N\n0.243134 0.363343 0.004402 N\n0.077361 0.493625 0.903430 N\n0.126041 0.117713 0.887382 N\n0.866168 0.466751 0.075143 N\n0.818034 0.245161 0.193846 N\n0.600544 0.120262 0.338998 N\n0.241667 0.032668 0.412943 N\n0.299946 0.368695 0.741758 N\n0.889036 0.138879 0.729058 N\n0.701750 0.160723 0.963977 N\n0.637460 0.942971 0.778142 N\n0.091127 0.206812 0.875262 N\n0.315200 0.335003 0.257430 N\n0.807839 0.393241 0.786268 N\n",
"nsites": 100,
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"elements": [
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"density": 4.430693231793563,
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"volume": 1569.014492890264,
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"formula_full": "Ga50 N50",
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"spacegroup": 1
},
{
"id": "mp-753079",
"created_at": "2022-09-04T14:42:48.042431Z",
"structure_string": "Li1 Mn7 O3 F9\n1.0\n6.371218 0.000000 0.000000\n0.006985 6.419213 0.000000\n0.043989 0.018810 6.452329\nLi Mn O F\n1 7 3 9\ndirect\n0.509309 0.493323 0.510457 Li\n0.062437 0.564257 0.247036 Mn\n0.432392 0.261083 0.060513 Mn\n0.241880 0.928183 0.543304 Mn\n0.988419 0.027203 0.027117 Mn\n0.745828 0.038346 0.413444 Mn\n0.567108 0.767400 0.948299 Mn\n0.957551 0.427651 0.756557 Mn\n0.114628 0.330196 0.031806 O\n0.029895 0.878560 0.315103 O\n0.661166 0.042070 0.096986 O\n0.440893 0.581371 0.201342 F\n0.202540 0.568496 0.575609 F\n0.424970 0.192498 0.441213 F\n0.569833 0.809688 0.589015 F\n0.289088 0.937580 0.872609 F\n0.818883 0.409293 0.437992 F\n0.595354 0.442720 0.817899 F\n0.946935 0.097094 0.683297 F\n0.900888 0.702988 0.930402 F\n",
"nsites": 20,
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"elements": [
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"F"
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"density_atomic": 0.07578953458972171,
"volume": 263.8886768241525,
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"formula_full": "Li1 Mn7 O3 F9",
"formula_reduced": "LiMn7(OF3)3",
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},
{
"id": "mp-1221500",
"created_at": "2022-09-04T14:42:48.042850Z",
"structure_string": "Mn1 Zn1 Se2\n1.0\n6.823623 -2.063270 0.000000\n6.823623 2.063270 0.000000\n6.199748 0.000000 3.518812\nMn Zn Se\n1 1 2\ndirect\n0.000329 0.000329 0.000329 Mn\n0.500099 0.500099 0.500099 Zn\n0.126358 0.126358 0.126358 Se\n0.623215 0.623215 0.623215 Se\n",
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"volume": 99.08254380709216,
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"formula_full": "Mn1 Zn1 Se2",
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"spacegroup": 160
},
{
"id": "mp-1105216",
"created_at": "2022-09-04T14:42:46.324411Z",
"structure_string": "Li2 Ta2 O6\n1.0\n-3.798498 0.000000 -3.375600\n3.798498 0.000000 -3.375600\n0.000000 -5.682455 0.000000\nLi Ta O\n2 2 6\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.920597 0.079403 0.750000 Ta\n0.079403 0.920597 0.250000 Ta\n0.683085 0.316915 0.750000 O\n0.316915 0.683085 0.250000 O\n0.186772 0.186772 0.000000 O\n0.813228 0.813228 0.500000 O\n0.813228 0.813228 0.000000 O\n0.186772 0.186772 0.500000 O\n",
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"elements": [
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"density": 5.375939422972849,
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"volume": 145.72326093272562,
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"formula_full": "Li2 Ta2 O6",
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{
"id": "mp-600029",
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"structure_string": "Si12 O24\n1.0\n2.639073 -7.094979 0.000000\n2.639073 7.094979 0.000000\n0.000000 0.000000 17.316483\nSi O\n12 24\ndirect\n0.742438 0.257562 0.053712 Si\n0.257562 0.742438 0.946288 Si\n0.742438 0.257562 0.446288 Si\n0.257562 0.742438 0.553712 Si\n0.928875 0.071125 0.157617 Si\n0.071125 0.928875 0.842383 Si\n0.928875 0.071125 0.342383 Si\n0.071125 0.928875 0.657617 Si\n0.528790 0.471210 0.090729 Si\n0.471210 0.528790 0.909271 Si\n0.528790 0.471210 0.409271 Si\n0.471210 0.528790 0.590729 Si\n0.826107 0.173893 0.117069 O\n0.173893 0.826107 0.882931 O\n0.826107 0.173893 0.382931 O\n0.173893 0.826107 0.617069 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.642669 0.357331 0.099739 O\n0.357331 0.642669 0.900261 O\n0.642669 0.357331 0.400261 O\n0.357331 0.642669 0.599739 O\n0.737636 0.762699 0.132445 O\n0.762699 0.737636 0.867555 O\n0.237301 0.262364 0.367555 O\n0.262364 0.237301 0.632445 O\n0.262364 0.237301 0.867555 O\n0.237301 0.262364 0.132445 O\n0.762699 0.737636 0.632445 O\n0.737636 0.762699 0.367555 O\n0.913937 0.086063 0.250000 O\n0.086063 0.913937 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "Si12 O24",
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{
"id": "mp-977059",
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"structure_string": "Mg1 Pd5\n1.0\n2.433032 -4.214135 0.000000\n2.433032 4.214135 0.000000\n0.000000 0.000000 4.582962\nMg Pd\n1 5\ndirect\n0.000000 0.000000 0.500000 Mg\n0.664572 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n0.335428 0.335428 0.000000 Pd\n0.000000 0.664572 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
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"formula_full": "Mg1 Pd5",
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{
"id": "mp-1094780",
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"structure_string": "Hf2 Mg2\n1.0\n3.160380 0.000000 0.000000\n0.000000 5.096788 0.000000\n0.000000 0.000000 5.372480\nHf Mg\n2 2\ndirect\n0.000000 0.750000 0.182806 Hf\n0.000000 0.250000 0.817194 Hf\n0.500000 0.250000 0.316787 Mg\n0.500000 0.750000 0.683213 Mg\n",
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{
"id": "mp-1224815",
"created_at": "2022-09-04T14:42:48.067681Z",
"structure_string": "Ga1 Cu1 Te2\n1.0\n6.671761 -2.021972 0.000000\n6.671761 2.021972 0.000000\n6.058974 0.000000 3.448131\nGa Cu Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.255576 0.255576 0.255576 Te\n0.744424 0.744424 0.744424 Te\n",
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{
"id": "mp-1216521",
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"structure_string": "V2 Ni1 P1\n1.0\n3.539101 0.000000 0.000000\n0.000000 3.539101 0.000000\n0.000000 0.000000 3.828074\nV Ni P\n2 1 1\ndirect\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 P\n",
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{
"id": "mp-1196217",
"created_at": "2022-09-04T14:42:48.073513Z",
"structure_string": "Hg4 C16 N4 Cl12\n1.0\n15.663828 0.000000 0.000000\n0.000000 7.578784 0.000000\n0.000000 0.775007 10.050203\nHg C N Cl\n4 16 4 12\ndirect\n0.534106 0.076139 0.751387 Hg\n0.034106 0.923861 0.248613 Hg\n0.520165 0.513633 0.623717 Hg\n0.020165 0.486367 0.376283 Hg\n0.695901 0.083268 0.277864 C\n0.195901 0.916732 0.722136 C\n0.679202 0.982611 0.181421 C\n0.179202 0.017389 0.818579 C\n0.722017 0.102267 0.520138 C\n0.222017 0.897733 0.479862 C\n0.664792 0.889062 0.086886 C\n0.164792 0.110938 0.913114 C\n0.837577 0.684120 0.626867 C\n0.337577 0.315880 0.373133 C\n0.952122 0.427623 0.906576 C\n0.452122 0.572377 0.093424 C\n0.895668 0.293760 0.868387 C\n0.395668 0.706240 0.131613 C\n0.890065 0.454341 0.802584 C\n0.390065 0.545659 0.197416 C\n0.709885 0.093308 0.402259 N\n0.209885 0.906692 0.597741 N\n0.858802 0.571803 0.709761 N\n0.358802 0.428197 0.290239 N\n0.450253 0.901034 0.626400 Cl\n0.950253 0.098966 0.373600 Cl\n0.366165 0.916957 0.104155 Cl\n0.866165 0.083043 0.895845 Cl\n0.621459 0.251829 0.870294 Cl\n0.121459 0.748171 0.129706 Cl\n0.404854 0.411704 0.752332 Cl\n0.904854 0.588296 0.247668 Cl\n0.634764 0.574021 0.485528 Cl\n0.134764 0.425979 0.514472 Cl\n0.642202 0.748451 0.980680 Cl\n0.142202 0.251549 0.019320 Cl\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Hg",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Hg-N",
"density": 2.054288430830965,
"density_atomic": 0.030173815575784017,
"volume": 1193.0874273948896,
"volume_molar": 19.958167852106403,
"formula_full": "Hg4 C16 N4 Cl12",
"formula_reduced": "HgC4NCl3",
"formula_anonymous": "ABC3D4",
"energy": -191.08046277000005,
"energy_per_atom": -5.3077906325000015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.26846277,
"band_gap": 1.0069,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9981414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.273000Z",
"spacegroup": 4
},
{
"id": "mp-1032792",
"created_at": "2022-09-04T14:42:49.232568Z",
"structure_string": "Y1 Mg6 Mn1 O8\n1.0\n8.895794 0.000000 0.000000\n0.000000 4.441769 0.000000\n0.000000 0.000000 4.441769\nY Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265690 0.000000 0.500000 Mg\n0.734310 0.000000 0.500000 Mg\n0.265690 0.500000 0.000000 Mg\n0.734310 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.264208 0.000000 0.000000 O\n0.735792 0.000000 0.000000 O\n0.261635 0.500000 0.500000 O\n0.738365 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Y",
"density": 3.9517074329602364,
"density_atomic": 0.0911639906202734,
"volume": 175.5078939736745,
"volume_molar": 6.605832762503897,
"formula_full": "Y1 Mg6 Mn1 O8",
"formula_reduced": "YMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -109.89524582,
"energy_per_atom": -6.86845286375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.73124582,
"band_gap": 2.7796000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.5274682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.072000Z",
"spacegroup": 123
}
]
}