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{
"id": "mp-1042292",
"created_at": "2022-09-04T14:45:23.529901Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n3.228895 0.000000 0.000000\n-0.222546 7.057750 0.000000\n-1.388788 -0.960454 6.951279\nZn Cu O\n2 4 8\ndirect\n0.183397 0.825531 0.174286 Zn\n0.816603 0.174469 0.825714 Zn\n0.857959 0.812797 0.532825 Cu\n0.457851 0.466542 0.192977 Cu\n0.542149 0.533458 0.807023 Cu\n0.142041 0.187203 0.467175 Cu\n0.593227 0.343280 0.607574 O\n0.946331 0.689906 0.744299 O\n0.053669 0.310094 0.255701 O\n0.406773 0.656720 0.392426 O\n0.200577 0.028309 0.672023 O\n0.622695 0.673797 0.055149 O\n0.799423 0.971691 0.327977 O\n0.377305 0.326203 0.944851 O\n",
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{
"id": "mp-18390",
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"structure_string": "K2 V12 O22\n1.0\n2.963683 -5.133250 0.000000\n2.963683 5.133250 0.000000\n0.000000 0.000000 13.387605\nK V O\n2 12 22\ndirect\n0.333333 0.666667 0.248381 K\n0.666667 0.333333 0.748381 K\n0.499591 0.999182 0.500639 V\n0.499591 0.500409 0.500639 V\n0.000818 0.500409 0.500639 V\n0.500409 0.000818 0.000639 V\n0.500409 0.499591 0.000639 V\n0.999182 0.499591 0.000639 V\n0.000000 0.000000 0.354985 V\n0.000000 0.000000 0.854985 V\n0.000000 0.000000 0.145843 V\n0.000000 0.000000 0.645843 V\n0.333333 0.666667 0.753680 V\n0.666667 0.333333 0.253680 V\n0.172875 0.345750 0.423191 O\n0.172875 0.827125 0.423191 O\n0.654250 0.827125 0.423191 O\n0.827125 0.654250 0.923191 O\n0.827125 0.172875 0.923191 O\n0.345750 0.172875 0.923191 O\n0.172128 0.344256 0.076637 O\n0.172128 0.827872 0.076637 O\n0.655744 0.827872 0.076637 O\n0.827872 0.655744 0.576637 O\n0.827872 0.172128 0.576637 O\n0.344256 0.172128 0.576637 O\n0.151884 0.303769 0.750668 O\n0.151884 0.848116 0.750668 O\n0.696231 0.848116 0.750668 O\n0.848116 0.696231 0.250668 O\n0.848116 0.151884 0.250668 O\n0.303769 0.151884 0.250668 O\n0.333333 0.666667 0.912371 O\n0.666667 0.333333 0.412371 O\n0.333333 0.666667 0.587946 O\n0.666667 0.333333 0.087946 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "K-O-V",
"density": 4.245643898796309,
"density_atomic": 0.08837826068060378,
"volume": 407.33999201571584,
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"formula_full": "K2 V12 O22",
"formula_reduced": "KV6O11",
"formula_anonymous": "AB6C11",
"energy": -308.51715511000003,
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"spacegroup": 186
},
{
"id": "mp-766836",
"created_at": "2022-09-04T14:42:49.143533Z",
"structure_string": "Li8 Ti10 Mn8 O36\n1.0\n2.917655 0.000000 0.000000\n0.000000 9.109708 0.000000\n0.000000 0.000000 26.394046\nLi Ti Mn O\n8 10 8 36\ndirect\n0.000000 0.188962 0.991703 Li\n0.000000 0.205495 0.186884 Li\n0.000000 0.294505 0.686884 Li\n0.000000 0.311038 0.491703 Li\n0.000000 0.688962 0.508297 Li\n0.000000 0.705495 0.313116 Li\n0.000000 0.794505 0.813116 Li\n0.000000 0.811038 0.008297 Li\n0.000000 0.000000 0.500000 Ti\n0.000000 0.997670 0.101931 Ti\n0.500000 0.142940 0.808109 Ti\n0.500000 0.357060 0.308109 Ti\n0.000000 0.502330 0.601931 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.497670 0.398069 Ti\n0.500000 0.642940 0.691891 Ti\n0.500000 0.857060 0.191891 Ti\n0.000000 0.002330 0.898069 Ti\n0.000000 0.014277 0.308300 Mn\n0.500000 0.149390 0.588105 Mn\n0.500000 0.350610 0.088105 Mn\n0.000000 0.485723 0.808300 Mn\n0.000000 0.514277 0.191700 Mn\n0.500000 0.649390 0.911895 Mn\n0.500000 0.850610 0.411895 Mn\n0.000000 0.985723 0.691700 Mn\n0.000000 0.988160 0.424163 O\n0.000000 0.011840 0.575837 O\n0.500000 0.051010 0.941833 O\n0.500000 0.052479 0.155586 O\n0.500000 0.116741 0.669691 O\n0.000000 0.094172 0.764445 O\n0.500000 0.146493 0.499417 O\n0.500000 0.147220 0.290686 O\n0.000000 0.180224 0.858722 O\n0.000000 0.207662 0.084922 O\n0.000000 0.292338 0.584922 O\n0.000000 0.319776 0.358722 O\n0.500000 0.352780 0.790686 O\n0.500000 0.353507 0.999417 O\n0.000000 0.405828 0.264445 O\n0.500000 0.383259 0.169691 O\n0.500000 0.447521 0.655586 O\n0.500000 0.448990 0.441833 O\n0.000000 0.488160 0.075837 O\n0.000000 0.511840 0.924163 O\n0.500000 0.551010 0.558167 O\n0.500000 0.552479 0.344414 O\n0.500000 0.616741 0.830309 O\n0.000000 0.594172 0.735555 O\n0.500000 0.646493 0.000583 O\n0.500000 0.647220 0.209314 O\n0.000000 0.680224 0.641278 O\n0.000000 0.707662 0.415078 O\n0.000000 0.792338 0.915078 O\n0.000000 0.819776 0.141278 O\n0.500000 0.852780 0.709314 O\n0.500000 0.853507 0.500583 O\n0.000000 0.905828 0.235555 O\n0.500000 0.883259 0.330309 O\n0.500000 0.947521 0.844414 O\n0.500000 0.948990 0.058167 O\n",
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"density": 3.668149061951791,
"density_atomic": 0.08837864252873025,
"volume": 701.5269552238818,
"volume_molar": 6.814022695632958,
"formula_full": "Li8 Ti10 Mn8 O36",
"formula_reduced": "Li4Ti5Mn4O18",
"formula_anonymous": "A4B4C5D18",
"energy": -516.51309403,
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"updated_at": "2021-11-28T01:35:51.273000Z",
"spacegroup": 55
},
{
"id": "mp-759375",
"created_at": "2022-09-04T14:44:07.843364Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n-2.033448 -2.729416 4.029955\n5.823133 0.091904 -0.034089\n-1.817942 7.830607 4.151209\nLi Mn B O\n2 4 4 12\ndirect\n0.921154 0.657353 0.524157 Li\n0.421124 0.657459 0.024225 Li\n0.524310 0.243543 0.302144 Mn\n0.962044 0.744937 0.191297 Mn\n0.024562 0.244489 0.802189 Mn\n0.462568 0.745032 0.691214 Mn\n0.045015 0.258882 0.137699 B\n0.545222 0.258774 0.637623 B\n0.954113 0.745785 0.864297 B\n0.453877 0.745573 0.364326 B\n0.864352 0.378864 0.176892 O\n0.364693 0.378881 0.676826 O\n0.080951 0.113531 0.238550 O\n0.581260 0.113520 0.738491 O\n0.695121 0.297127 0.518904 O\n0.194895 0.297246 0.018975 O\n0.301395 0.726340 0.486261 O\n0.801465 0.726218 0.986196 O\n0.873213 0.823643 0.739591 O\n0.372916 0.823267 0.239526 O\n0.678158 0.678223 0.354719 O\n0.178319 0.678347 0.854634 O\n",
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],
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"density": 3.1277708310264214,
"density_atomic": 0.08838023559304019,
"volume": 248.9244326220428,
"volume_molar": 6.813899872059444,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
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},
{
"id": "mp-1198837",
"created_at": "2022-09-04T14:47:21.047431Z",
"structure_string": "Mn2 Te4 H40 C8 N8\n1.0\n0.000000 -6.547749 0.000000\n-9.004821 3.273874 0.000000\n3.290525 0.000000 -11.897855\nMn Te H C N\n2 4 40 8 8\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.172548 0.870967 0.792779 Te\n0.301582 0.129033 0.707221 Te\n0.827452 0.129033 0.207221 Te\n0.698418 0.870967 0.292779 Te\n0.660370 0.114723 0.828734 H\n0.545647 0.885277 0.671266 H\n0.339630 0.885277 0.171266 H\n0.454353 0.114723 0.328734 H\n0.853995 0.064732 0.876242 H\n0.789263 0.935268 0.623758 H\n0.146005 0.935268 0.123758 H\n0.210737 0.064732 0.376242 H\n0.959148 0.315033 0.029661 H\n0.644115 0.684967 0.470339 H\n0.040852 0.684967 0.970339 H\n0.355885 0.315033 0.529661 H\n0.786488 0.361397 0.943305 H\n0.425091 0.638603 0.556695 H\n0.213512 0.638603 0.056695 H\n0.574909 0.361397 0.443305 H\n0.024032 0.329189 0.890823 H\n0.694843 0.670811 0.609177 H\n0.975968 0.670811 0.109177 H\n0.305157 0.329189 0.390823 H\n0.782340 0.846819 0.937583 H\n0.935522 0.153181 0.562417 H\n0.217660 0.153181 0.062417 H\n0.064478 0.846819 0.437583 H\n0.643881 0.781677 0.036115 H\n0.862204 0.218323 0.463885 H\n0.356119 0.218323 0.963885 H\n0.137796 0.781677 0.536115 H\n0.512382 0.661495 0.791030 H\n0.850888 0.338505 0.708970 H\n0.487618 0.338505 0.208970 H\n0.149112 0.661495 0.291030 H\n0.630391 0.571374 0.870623 H\n0.059017 0.428626 0.629377 H\n0.369609 0.428626 0.129377 H\n0.940983 0.571374 0.370623 H\n0.368023 0.581132 0.895748 H\n0.786891 0.418868 0.604252 H\n0.631977 0.418868 0.104252 H\n0.213109 0.581132 0.395748 H\n0.890079 0.292341 0.943047 C\n0.597738 0.707660 0.556953 C\n0.109921 0.707660 0.056953 C\n0.402262 0.292340 0.443047 C\n0.530366 0.644099 0.874545 C\n0.886267 0.355901 0.625455 C\n0.469634 0.355901 0.125455 C\n0.113733 0.644099 0.374545 C\n0.754955 0.127640 0.900112 N\n0.627315 0.872360 0.599888 N\n0.245045 0.872360 0.099888 N\n0.372685 0.127640 0.400112 N\n0.626372 0.795871 0.957160 N\n0.830501 0.204129 0.542840 N\n0.373628 0.204129 0.042840 N\n0.169499 0.795871 0.457160 N\n",
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],
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"formula_full": "Mn2 Te4 H40 C8 N8",
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"energy": -323.6933647,
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},
{
"id": "mp-1246380",
"created_at": "2022-09-04T14:41:51.985258Z",
"structure_string": "Li12 Ni4 N8\n1.0\n7.338253 -0.106492 0.143402\n-3.380283 6.286765 -0.000000\n-7.915942 -4.256263 5.731503\nLi Ni N\n12 4 8\ndirect\n1.000000 0.500000 0.367542 Li\n0.000000 0.000000 0.882458 Li\n0.000000 0.500000 0.132458 Li\n1.000000 1.000000 0.117542 Li\n0.548288 0.500000 0.524145 Li\n0.451712 0.500000 0.975855 Li\n0.548288 -0.000000 0.274145 Li\n0.451712 0.000000 0.725855 Li\n0.451712 0.951712 0.975855 Li\n0.548288 0.048288 0.524145 Li\n0.451712 0.451712 0.725855 Li\n0.548288 0.548288 0.274145 Li\n0.000000 0.500000 0.604724 Ni\n1.000000 1.000000 0.645276 Ni\n1.000000 0.500000 0.895276 Ni\n0.000000 0.000000 0.354724 Ni\n0.473572 0.736785 0.835207 N\n0.526428 0.263215 0.361635 N\n0.473572 0.236785 0.888365 N\n0.526428 0.763215 0.414793 N\n1.000000 0.263215 0.901580 N\n0.000000 0.736785 0.901580 N\n1.000000 0.763215 0.348420 N\n0.000000 0.236785 0.348420 N\n",
"nsites": 24,
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},
{
"id": "mp-1076602",
"created_at": "2022-09-04T14:40:14.645192Z",
"structure_string": "Sr3 Ca5 Fe4 Co4 O24\n1.0\n5.431497 5.434509 0.000000\n-5.431497 5.434509 0.000000\n0.000000 0.001634 7.666393\nSr Ca Fe Co O\n3 5 4 4 24\ndirect\n0.250286 0.749726 0.748958 Sr\n0.250277 0.250277 0.748922 Sr\n0.749726 0.250286 0.748958 Sr\n0.249670 0.750298 0.250598 Ca\n0.249664 0.249664 0.250555 Ca\n0.750385 0.750385 0.749280 Ca\n0.750342 0.750342 0.250607 Ca\n0.750298 0.249670 0.250598 Ca\n0.999376 0.999376 0.001756 Fe\n0.999264 0.500508 0.001753 Fe\n0.999358 0.999358 0.498523 Fe\n0.500508 0.999264 0.001753 Fe\n0.999206 0.500676 0.497980 Co\n0.500544 0.500544 0.002702 Co\n0.500676 0.999206 0.497980 Co\n0.500775 0.500775 0.498249 Co\n0.249130 0.999418 0.005471 O\n0.256399 0.500649 0.006354 O\n0.251955 0.999352 0.493838 O\n0.239069 0.500586 0.494543 O\n0.750811 0.997547 0.003663 O\n0.743440 0.502401 0.004052 O\n0.747978 0.997522 0.496163 O\n0.760590 0.502569 0.496307 O\n0.997515 0.997515 0.752177 O\n0.997382 0.502923 0.747534 O\n0.999314 0.999314 0.248026 O\n0.999235 0.500510 0.252820 O\n0.502923 0.997382 0.747534 O\n0.502977 0.502977 0.740486 O\n0.500510 0.999235 0.252820 O\n0.500374 0.500374 0.258650 O\n0.997547 0.750811 0.003663 O\n0.999418 0.249130 0.005471 O\n0.997522 0.747978 0.496163 O\n0.999352 0.251955 0.493838 O\n0.502401 0.743440 0.004052 O\n0.500649 0.256399 0.006354 O\n0.502569 0.760590 0.496307 O\n0.500586 0.239069 0.494543 O\n",
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{
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{
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{
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}