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{
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"results": [
{
"id": "mp-1246513",
"created_at": "2022-09-04T14:45:59.052990Z",
"structure_string": "Mn12 Zn32 N36\n1.0\n5.591434 0.000000 0.751945\n0.000000 10.633701 0.000000\n-1.951795 0.000000 16.486258\nMn Zn N\n12 32 36\ndirect\n0.521805 0.147172 0.742890 Mn\n0.478195 0.647172 0.757110 Mn\n0.478195 0.852828 0.257110 Mn\n0.521805 0.352828 0.242890 Mn\n0.886921 0.836324 0.552193 Mn\n0.113079 0.336324 0.947807 Mn\n0.113079 0.163676 0.447807 Mn\n0.886921 0.663676 0.052193 Mn\n0.815221 0.320807 0.546089 Mn\n0.184779 0.820807 0.953911 Mn\n0.184779 0.679193 0.453911 Mn\n0.815221 0.179193 0.046089 Mn\n0.561082 0.843769 0.086960 Zn\n0.438918 0.343769 0.413040 Zn\n0.438918 0.156231 0.913040 Zn\n0.561082 0.656231 0.586960 Zn\n0.540085 0.115548 0.558934 Zn\n0.459915 0.615548 0.941066 Zn\n0.459915 0.884452 0.441066 Zn\n0.540085 0.384452 0.058934 Zn\n0.841184 0.899556 0.748242 Zn\n0.158816 0.399556 0.751758 Zn\n0.158816 0.100444 0.251758 Zn\n0.841184 0.600444 0.248242 Zn\n0.659827 0.424706 0.680327 Zn\n0.340173 0.924706 0.819673 Zn\n0.340173 0.575294 0.319673 Zn\n0.659827 0.075294 0.180327 Zn\n0.645326 0.394941 0.854763 Zn\n0.354674 0.894941 0.645237 Zn\n0.354674 0.605059 0.145237 Zn\n0.645326 0.105059 0.354763 Zn\n0.964420 0.148788 0.848678 Zn\n0.035580 0.648788 0.651322 Zn\n0.035580 0.851212 0.151322 Zn\n0.964420 0.351212 0.348678 Zn\n0.031468 0.160638 0.654902 Zn\n0.968532 0.660638 0.845098 Zn\n0.968532 0.839362 0.345098 Zn\n0.031468 0.339362 0.154902 Zn\n0.248586 0.421756 0.560902 Zn\n0.751414 0.921756 0.939098 Zn\n0.751414 0.578244 0.439098 Zn\n0.248586 0.078244 0.060902 Zn\n0.527591 0.319744 0.581457 N\n0.472409 0.819744 0.918543 N\n0.472409 0.680256 0.418543 N\n0.527591 0.180256 0.081457 N\n0.481722 0.309618 0.760888 N\n0.518278 0.809618 0.739112 N\n0.518278 0.690382 0.239112 N\n0.481722 0.190382 0.260888 N\n0.770970 0.104504 0.947544 N\n0.229030 0.604504 0.552456 N\n0.229030 0.895496 0.052456 N\n0.770970 0.395496 0.447544 N\n0.593596 0.884310 0.551741 N\n0.406404 0.384310 0.948259 N\n0.406404 0.115690 0.448259 N\n0.593596 0.615690 0.051741 N\n0.820040 0.092705 0.744992 N\n0.179960 0.592705 0.755008 N\n0.179960 0.907295 0.255008 N\n0.820040 0.407295 0.244992 N\n0.992622 0.362358 0.639908 N\n0.007378 0.862358 0.860092 N\n0.007378 0.637642 0.360092 N\n0.992622 0.137642 0.139908 N\n0.985851 0.340605 0.852486 N\n0.014149 0.840605 0.647514 N\n0.014149 0.659395 0.147514 N\n0.985851 0.159395 0.352486 N\n0.911944 0.155127 0.534612 N\n0.088056 0.655127 0.965388 N\n0.088056 0.844873 0.465388 N\n0.911944 0.344873 0.034612 N\n0.355648 0.084469 0.663396 N\n0.644352 0.584469 0.836604 N\n0.644352 0.915531 0.336604 N\n0.355648 0.415531 0.163396 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"N"
],
"chemical_system": "Mn-N-Zn",
"density": 5.430275508722584,
"density_atomic": 0.0803341563251065,
"volume": 995.8404203094609,
"volume_molar": 7.496363982001421,
"formula_full": "Mn12 Zn32 N36",
"formula_reduced": "Mn3Zn8N9",
"formula_anonymous": "A3B8C9",
"energy": -450.44995184,
"energy_per_atom": -5.630624398,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.529000Z",
"spacegroup": 14
},
{
"id": "mp-766012",
"created_at": "2022-09-04T14:44:10.916095Z",
"structure_string": "Fe4 P8 O28\n1.0\n5.243199 0.000000 0.000000\n0.000000 8.344879 0.000000\n0.000000 4.579052 12.891535\nFe P O\n4 8 28\ndirect\n0.251428 0.267501 0.143191 Fe\n0.248572 0.267501 0.643191 Fe\n0.751428 0.732499 0.356809 Fe\n0.748572 0.732499 0.856809 Fe\n0.729662 0.170699 0.302732 P\n0.261935 0.697546 0.519972 P\n0.761935 0.302454 0.980028 P\n0.770338 0.170699 0.802732 P\n0.229662 0.829301 0.197268 P\n0.238065 0.697546 0.019972 P\n0.738065 0.302454 0.480028 P\n0.270338 0.829301 0.697268 P\n0.226829 0.831603 0.580633 O\n0.528054 0.741457 0.732981 O\n0.050756 0.731378 0.764342 O\n0.712395 0.479877 0.903127 O\n0.537821 0.715794 0.481224 O\n0.037821 0.284206 0.018776 O\n0.212395 0.520123 0.596873 O\n0.570048 0.247839 0.067706 O\n0.723360 0.985163 0.310178 O\n0.550756 0.268622 0.735658 O\n0.223360 0.014837 0.189822 O\n0.028054 0.258543 0.767019 O\n0.726829 0.168397 0.919367 O\n0.070048 0.752161 0.432294 O\n0.929952 0.247839 0.567706 O\n0.273171 0.831603 0.080633 O\n0.971946 0.741457 0.232981 O\n0.776640 0.985163 0.810178 O\n0.449244 0.731378 0.264342 O\n0.276640 0.014837 0.689822 O\n0.429952 0.752161 0.932294 O\n0.787605 0.479877 0.403127 O\n0.962179 0.715794 0.981224 O\n0.462179 0.284206 0.518776 O\n0.287605 0.520123 0.096873 O\n0.949244 0.268622 0.235658 O\n0.471946 0.258543 0.267019 O\n0.773171 0.168397 0.419367 O\n",
"nsites": 40,
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"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.7059267081525804,
"density_atomic": 0.0709151415733797,
"volume": 564.0544334048865,
"volume_molar": 8.492037985665682,
"formula_full": "Fe4 P8 O28",
"formula_reduced": "FeP2O7",
"formula_anonymous": "AB2C7",
"energy": -306.22743343,
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"updated_at": "2021-11-28T01:36:31.586000Z",
"spacegroup": 14
},
{
"id": "mp-1177616",
"created_at": "2022-09-04T14:42:54.223687Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.697818 0.000000 0.000000\n0.045837 8.761147 0.000000\n0.244103 0.001262 12.293624\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.078120 0.905038 0.302012 Li\n0.081710 0.295124 0.241016 Li\n0.209688 0.226309 0.821794 Li\n0.289769 0.726725 0.678248 Li\n0.417899 0.797016 0.259214 Li\n0.423622 0.403210 0.197998 Li\n0.579069 0.595540 0.802445 Li\n0.583981 0.204965 0.741247 Li\n0.712286 0.273207 0.321738 Li\n0.787494 0.772670 0.178500 Li\n0.915193 0.702051 0.759193 Li\n0.922303 0.098159 0.697837 Li\n0.253943 0.965840 0.106430 Mn\n0.746451 0.958009 0.389962 Mn\n0.752494 0.456752 0.110374 Mn\n0.754652 0.533670 0.605134 Mn\n0.246942 0.468888 0.389782 V\n0.246053 0.541232 0.888570 V\n0.252807 0.043014 0.611304 V\n0.746568 0.031262 0.891065 V\n0.038331 0.753167 0.506598 P\n0.105266 0.613162 0.147027 P\n0.104657 0.900744 0.848555 P\n0.395416 0.110966 0.355550 P\n0.395703 0.401554 0.648371 P\n0.458976 0.251148 0.993963 P\n0.537372 0.750786 0.005209 P\n0.605003 0.596648 0.345661 P\n0.606792 0.887334 0.645125 P\n0.896240 0.095119 0.150666 P\n0.892724 0.388408 0.857298 P\n0.960387 0.252402 0.494117 P\n0.049270 0.137129 0.565719 O\n0.065974 0.329803 0.407594 O\n0.068151 0.405143 0.835707 O\n0.076757 0.100492 0.152052 O\n0.115651 0.643223 0.424855 O\n0.148002 0.586594 0.027211 O\n0.150717 0.779268 0.180858 O\n0.148776 0.023757 0.760142 O\n0.157176 0.738524 0.811249 O\n0.165500 0.836169 0.569862 O\n0.170187 0.949726 0.955054 O\n0.192726 0.492712 0.217190 O\n0.307183 0.990001 0.289941 O\n0.329719 0.449491 0.540722 O\n0.332018 0.334028 0.929439 O\n0.342403 0.240025 0.686682 O\n0.352180 0.276961 0.319817 O\n0.349745 0.523845 0.736870 O\n0.355239 0.089580 0.476448 O\n0.384365 0.141211 0.077270 O\n0.425715 0.601654 0.344758 O\n0.431216 0.905205 0.665293 O\n0.433052 0.830720 0.093290 O\n0.448381 0.637417 0.933940 O\n0.547545 0.364789 0.065785 O\n0.563126 0.173047 0.906405 O\n0.572131 0.094035 0.334855 O\n0.575327 0.393396 0.651224 O\n0.613249 0.860724 0.922500 O\n0.643532 0.910799 0.523692 O\n0.650222 0.471488 0.257267 O\n0.651407 0.720475 0.679386 O\n0.653531 0.756961 0.306915 O\n0.663757 0.671358 0.070263 O\n0.671328 0.547338 0.452609 O\n0.693828 0.006771 0.715361 O\n0.803730 0.509899 0.791697 O\n0.829943 0.049920 0.042366 O\n0.833023 0.174296 0.430999 O\n0.847342 0.255880 0.190670 O\n0.850183 0.971624 0.238794 O\n0.849272 0.222449 0.821435 O\n0.859517 0.407261 0.980209 O\n0.890091 0.362363 0.581212 O\n0.925543 0.894495 0.845939 O\n0.929841 0.597120 0.167495 O\n0.936467 0.674259 0.594932 O\n0.948050 0.866452 0.434023 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.918440162184403,
"density_atomic": 0.08539624562635974,
"volume": 936.8093341015211,
"volume_molar": 7.051997094051535,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.68523011,
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"updated_at": "2021-11-28T01:36:00.217000Z",
"spacegroup": 1
},
{
"id": "mp-776669",
"created_at": "2022-09-04T14:41:33.673905Z",
"structure_string": "Na14 Co6 O16\n1.0\n5.517808 0.000000 0.000000\n0.159720 8.239506 0.000000\n0.105499 0.066543 10.466087\nNa Co O\n14 6 16\ndirect\n0.277754 0.349999 0.020286 Na\n0.476094 0.877265 0.126256 Na\n0.141419 0.621535 0.174444 Na\n0.713652 0.385048 0.240696 Na\n0.283855 0.114077 0.276446 Na\n0.479988 0.632631 0.379270 Na\n0.743175 0.117491 0.473004 Na\n0.256825 0.882509 0.526996 Na\n0.520012 0.367369 0.620730 Na\n0.716145 0.885923 0.723554 Na\n0.286348 0.614952 0.759304 Na\n0.858581 0.378465 0.825556 Na\n0.523906 0.122735 0.873744 Na\n0.722246 0.650001 0.979714 Na\n0.863753 0.108606 0.078718 Co\n0.881838 0.839051 0.303561 Co\n0.136349 0.378354 0.437479 Co\n0.863651 0.621646 0.562521 Co\n0.118162 0.160949 0.696439 Co\n0.136247 0.891394 0.921282 Co\n0.760175 0.308830 0.026128 O\n0.205712 0.069231 0.039183 O\n0.738505 0.684263 0.208990 O\n0.260503 0.396697 0.277302 O\n0.756825 0.059132 0.244704 O\n0.205488 0.844182 0.307741 O\n0.795505 0.428218 0.459791 O\n0.766076 0.819331 0.486046 O\n0.233924 0.180669 0.513954 O\n0.204495 0.571782 0.540209 O\n0.794512 0.155818 0.692259 O\n0.243175 0.940868 0.755296 O\n0.739497 0.603303 0.722698 O\n0.261495 0.315737 0.791010 O\n0.794288 0.930769 0.960817 O\n0.239825 0.691170 0.973872 O\n",
"nsites": 36,
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"elements": [
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"Co",
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],
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"density": 3.2505349398164856,
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"volume": 475.83030624678184,
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"formula_full": "Na14 Co6 O16",
"formula_reduced": "Na7Co3O8",
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"spacegroup": 2
},
{
"id": "mp-1221112",
"created_at": "2022-09-04T14:47:27.784609Z",
"structure_string": "Na4 Ca4 N12\n1.0\n0.000000 4.640529 11.984894\n3.581544 0.000000 11.984894\n3.581544 4.640529 0.000000\nNa Ca N\n4 4 12\ndirect\n0.682048 0.682048 0.817952 Na\n0.432048 0.432048 0.567952 Na\n0.817952 0.817952 0.682048 Na\n0.567952 0.567952 0.432048 Na\n0.173390 0.173390 0.326610 Ca\n0.923390 0.923390 0.076610 Ca\n0.326610 0.326610 0.173390 Ca\n0.076610 0.076610 0.923390 Ca\n0.880433 0.405555 0.115045 N\n0.405555 0.880433 0.598967 N\n0.134955 0.651033 0.369567 N\n0.651033 0.134955 0.844445 N\n0.115045 0.598967 0.880433 N\n0.598967 0.115045 0.405555 N\n0.773984 0.226016 0.226016 N\n0.226016 0.773984 0.773984 N\n0.023984 0.476016 0.476016 N\n0.476016 0.023984 0.023984 N\n0.369567 0.844445 0.134955 N\n0.844445 0.369567 0.651033 N\n",
"nsites": 20,
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],
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"volume": 398.38407986385585,
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"formula_full": "Na4 Ca4 N12",
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},
{
"id": "mp-1212955",
"created_at": "2022-09-04T14:40:30.249480Z",
"structure_string": "Eu4 Be4 Si2 O14\n1.0\n7.447166 0.000000 0.000000\n0.000000 7.447166 0.000000\n0.000000 0.000000 4.929470\nEu Be Si O\n4 4 2 14\ndirect\n0.161361 0.338639 0.503675 Eu\n0.838639 0.661361 0.503675 Eu\n0.661361 0.161361 0.496325 Eu\n0.338639 0.838639 0.496325 Eu\n0.636212 0.863788 0.955259 Be\n0.363788 0.136212 0.955259 Be\n0.136212 0.636212 0.044741 Be\n0.863788 0.363788 0.044741 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.175189 O\n0.500000 0.000000 0.824811 O\n0.639365 0.860635 0.285288 O\n0.360635 0.139365 0.285288 O\n0.139365 0.639365 0.714712 O\n0.860635 0.360635 0.714712 O\n0.077047 0.835518 0.190848 O\n0.922953 0.164482 0.190848 O\n0.164482 0.077047 0.809152 O\n0.422953 0.335518 0.809152 O\n0.835518 0.922953 0.809152 O\n0.577047 0.664482 0.809152 O\n0.335518 0.577047 0.190848 O\n0.664482 0.422953 0.190848 O\n",
"nsites": 24,
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"elements": [
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],
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"volume": 273.38979350841237,
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"formula_full": "Eu4 Be4 Si2 O14",
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"energy": -213.35706371,
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"spacegroup": 113
},
{
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