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{
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"results": [
{
"id": "mp-1246345",
"created_at": "2022-09-04T14:39:11.853984Z",
"structure_string": "Mn8 Ir2 N8\n1.0\n5.639040 0.643844 0.286652\n2.622624 5.134003 0.364696\n2.252829 2.795620 6.895280\nMn Ir N\n8 2 8\ndirect\n0.732307 0.586392 0.224166 Mn\n0.267693 0.413608 0.775834 Mn\n0.702168 0.215931 0.005554 Mn\n0.297832 0.784069 0.994446 Mn\n0.764286 0.501340 0.587215 Mn\n0.235714 0.498660 0.412785 Mn\n0.284937 0.964109 0.594453 Mn\n0.715063 0.035891 0.405547 Mn\n0.795200 0.936245 0.772854 Ir\n0.204800 0.063755 0.227146 Ir\n0.951132 0.663620 0.613260 N\n0.048868 0.336380 0.386740 N\n0.924752 0.812319 0.021545 N\n0.075248 0.187681 0.978455 N\n0.461680 0.574531 0.805728 N\n0.538320 0.425469 0.194272 N\n0.551324 0.853674 0.371937 N\n0.448676 0.146326 0.628063 N\n",
"nsites": 18,
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"elements": [
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"Ir",
"N"
],
"chemical_system": "Ir-Mn-N",
"density": 8.56114771584075,
"density_atomic": 0.09914784517334113,
"volume": 181.54706205193293,
"volume_molar": 6.073899790228858,
"formula_full": "Mn8 Ir2 N8",
"formula_reduced": "Mn4IrN4",
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"spacegroup": 2
},
{
"id": "mp-1027913",
"created_at": "2022-09-04T14:39:11.856142Z",
"structure_string": "Mg14 Zn1 Sb1\n1.0\n6.310358 -0.093489 0.000000\n-3.236143 5.605164 0.000000\n0.000000 0.000000 10.286815\nMg Zn Sb\n14 1 1\ndirect\n0.168521 0.334260 0.625000 Mg\n0.168181 0.834090 0.625000 Mg\n0.668883 0.333915 0.125000 Mg\n0.666471 0.333610 0.625000 Mg\n0.668883 0.834967 0.125000 Mg\n0.666471 0.832859 0.625000 Mg\n0.331893 0.170129 0.372697 Mg\n0.331893 0.170129 0.877303 Mg\n0.331893 0.661764 0.372697 Mg\n0.331893 0.661764 0.877303 Mg\n0.835896 0.167948 0.373402 Mg\n0.835896 0.167948 0.876598 Mg\n0.831509 0.665755 0.376819 Mg\n0.831509 0.665755 0.873181 Mg\n0.163522 0.331761 0.125000 Zn\n0.166688 0.833343 0.125000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zn",
"Sb"
],
"chemical_system": "Mg-Sb-Zn",
"density": 2.4278889499704435,
"density_atomic": 0.04435345588452381,
"volume": 360.7385192634529,
"volume_molar": 13.57761337849053,
"formula_full": "Mg14 Zn1 Sb1",
"formula_reduced": "Mg14ZnSb",
"formula_anonymous": "ABC14",
"energy": -28.29979563,
"energy_per_atom": -1.768737226875,
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"energy_uncorrected": -28.10779563,
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"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.377000Z",
"spacegroup": 38
},
{
"id": "mp-1099978",
"created_at": "2022-09-04T14:39:11.873871Z",
"structure_string": "La24 Sm8 Cr20 Fe12 O80\n1.0\n0.001962 -0.016969 11.119272\n11.544820 -0.012374 0.001880\n-5.791107 16.111096 -5.584821\nLa Sm Cr Fe O\n24 8 20 12 80\ndirect\n0.300390 0.062357 0.610753 La\n0.303063 0.566667 0.613512 La\n0.810279 0.062096 0.614491 La\n0.806095 0.567052 0.619310 La\n0.187132 0.436542 0.382974 La\n0.192621 0.438598 0.887519 La\n0.186909 0.932533 0.378443 La\n0.689841 0.436764 0.387485 La\n0.691710 0.935020 0.386317 La\n0.690922 0.934767 0.884587 La\n0.053271 0.304565 0.117906 La\n0.052531 0.299017 0.613124 La\n0.052484 0.801465 0.616520 La\n0.552177 0.298703 0.114009 La\n0.557738 0.302293 0.611606 La\n0.547728 0.802690 0.117149 La\n0.560233 0.799078 0.614789 La\n0.435858 0.190784 0.378546 La\n0.441085 0.201902 0.886829 La\n0.430991 0.696000 0.380512 La\n0.438899 0.698132 0.886031 La\n0.940297 0.198455 0.382570 La\n0.936339 0.194176 0.884805 La\n0.945366 0.696697 0.382740 La\n0.299556 0.059520 0.115353 Sm\n0.297620 0.563913 0.115330 Sm\n0.801004 0.064884 0.110079 Sm\n0.803521 0.567929 0.113537 Sm\n0.191513 0.938105 0.889418 Sm\n0.690084 0.433866 0.890397 Sm\n0.054561 0.803648 0.116441 Sm\n0.937691 0.701942 0.888240 Sm\n0.005079 -0.000139 0.002224 Cr\n0.002261 0.998521 0.498460 Cr\n0.000544 0.500688 0.996637 Cr\n0.001363 0.499210 0.499792 Cr\n0.500134 0.000438 0.000663 Cr\n0.503795 0.001952 0.502875 Cr\n0.501239 0.502305 0.002205 Cr\n0.500170 0.498821 0.498986 Cr\n0.249394 0.249941 0.000718 Cr\n0.254182 0.251314 0.501355 Cr\n0.247434 0.749964 0.999632 Cr\n0.253577 0.751856 0.501725 Cr\n0.753361 0.252049 0.001409 Cr\n0.750821 0.250432 0.499838 Cr\n0.753250 0.749762 0.001571 Cr\n0.750066 0.748730 0.497377 Cr\n0.119564 0.121240 0.248788 Cr\n0.116007 0.620092 0.240604 Cr\n0.372250 0.877215 0.253854 Cr\n0.878697 0.878192 0.756106 Cr\n0.115550 0.104165 0.752372 Fe\n0.111911 0.606465 0.753081 Fe\n0.617627 0.103108 0.247304 Fe\n0.607463 0.105732 0.746719 Fe\n0.615551 0.604364 0.247916 Fe\n0.615452 0.601479 0.753411 Fe\n0.363529 0.389861 0.246931 Fe\n0.362972 0.393708 0.746443 Fe\n0.365783 0.898657 0.752098 Fe\n0.857453 0.393820 0.247134 Fe\n0.860779 0.397475 0.757608 Fe\n0.862554 0.900374 0.245278 Fe\n0.118057 0.121225 0.481349 O\n0.113044 0.109880 0.974187 O\n0.116132 0.615664 0.479359 O\n0.105711 0.612988 0.968793 O\n0.611364 0.117773 0.479465 O\n0.615157 0.118100 0.978861 O\n0.610081 0.616491 0.475129 O\n0.615252 0.611979 0.974268 O\n0.133310 0.386095 0.021684 O\n0.137806 0.380549 0.521710 O\n0.134145 0.884445 0.026767 O\n0.137982 0.884890 0.527043 O\n0.635599 0.383958 0.020788 O\n0.638019 0.385763 0.524761 O\n0.637108 0.883133 0.026321 O\n0.637653 0.889761 0.522544 O\n0.368319 0.116137 0.484521 O\n0.359063 0.107163 0.972484 O\n0.363091 0.610046 0.476662 O\n0.361723 0.610547 0.975280 O\n0.864547 0.111584 0.479493 O\n0.867219 0.109657 0.980586 O\n0.863367 0.608488 0.473294 O\n0.861950 0.606011 0.970410 O\n0.383463 0.396712 0.027753 O\n0.387388 0.387143 0.524349 O\n0.379533 0.896871 0.025118 O\n0.391881 0.893105 0.526257 O\n0.882949 0.397943 0.021671 O\n0.886424 0.390346 0.524039 O\n0.891078 0.894030 0.028091 O\n0.886168 0.888296 0.520954 O\n0.090049 0.106014 0.125712 O\n0.095611 0.117984 0.643892 O\n0.084231 0.605052 0.117984 O\n0.100183 0.618325 0.644641 O\n0.612690 0.118995 0.142004 O\n0.581774 0.106291 0.631172 O\n0.613827 0.622198 0.143040 O\n0.601598 0.615103 0.645226 O\n0.452737 0.375949 0.356205 O\n0.463166 0.381246 0.853159 O\n0.446434 0.901141 0.379450 O\n0.462297 0.879378 0.857848 O\n0.956687 0.381293 0.354839 O\n0.950648 0.392286 0.871299 O\n0.955813 0.879661 0.355323 O\n0.960189 0.896078 0.879553 O\n0.352880 0.263795 0.140387 O\n0.328784 0.279857 0.629491 O\n0.342706 0.764513 0.135212 O\n0.350034 0.776941 0.643750 O\n0.855084 0.272905 0.141510 O\n0.844409 0.279049 0.647975 O\n0.866829 0.768533 0.142319 O\n0.838450 0.773792 0.634839 O\n0.203027 0.224408 0.376013 O\n0.212364 0.229901 0.858684 O\n0.202088 0.725095 0.362578 O\n0.208036 0.731642 0.858816 O\n0.706099 0.222975 0.358079 O\n0.708583 0.223193 0.854818 O\n0.696898 0.726082 0.357901 O\n0.719630 0.725287 0.857694 O\n0.425884 0.067160 0.243978 O\n0.417614 0.074863 0.748937 O\n0.422682 0.559909 0.242422 O\n0.423868 0.567830 0.749010 O\n0.901228 0.071751 0.243201 O\n0.924278 0.075215 0.750259 O\n0.901857 0.568660 0.244119 O\n0.925869 0.568630 0.758576 O\n0.178463 0.431065 0.250321 O\n0.173181 0.431154 0.749889 O\n0.159568 0.928970 0.245891 O\n0.177385 0.934403 0.757894 O\n0.669234 0.428844 0.250480 O\n0.667967 0.425227 0.755622 O\n0.677975 0.930235 0.251655 O\n0.657211 0.932399 0.749911 O\n",
"nsites": 144,
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"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.048643356237216,
"density_atomic": 0.06969009843370032,
"volume": 2066.2906673463003,
"volume_molar": 8.641314756828997,
"formula_full": "La24 Sm8 Cr20 Fe12 O80",
"formula_reduced": "La6Sm2Cr5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1250.80246536,
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"updated_at": "2021-11-28T01:34:25.475000Z",
"spacegroup": 1
},
{
"id": "mp-16498",
"created_at": "2022-09-04T14:39:11.930629Z",
"structure_string": "Sm1 Al8 Cu4\n1.0\n-4.415517 4.415517 2.580528\n4.415517 -4.415517 2.580528\n4.415517 4.415517 -2.580528\nSm Al Cu\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.348590 0.348590 Al\n0.348590 0.000000 0.348590 Al\n0.651410 0.000000 0.651410 Al\n0.000000 0.651410 0.651410 Al\n0.500000 0.720159 0.220159 Al\n0.720159 0.500000 0.220159 Al\n0.279841 0.500000 0.779841 Al\n0.500000 0.279841 0.779841 Al\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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"elements": [
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"Al",
"Cu"
],
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"density": 5.119017488598767,
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"volume": 201.24805391489934,
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"formula_full": "Sm1 Al8 Cu4",
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"formula_anonymous": "AB4C8",
"energy": -55.20042856,
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"spacegroup": 139
},
{
"id": "mp-760637",
"created_at": "2022-09-04T14:39:12.050125Z",
"structure_string": "Li2 Bi2 P4 O14\n1.0\n6.753817 0.000000 0.000000\n0.812095 6.756631 0.000000\n0.760427 2.575507 6.378421\nLi Bi P O\n2 2 4 14\ndirect\n0.587741 0.343620 0.660336 Li\n0.412259 0.656380 0.339664 Li\n0.159771 0.244889 0.112389 Bi\n0.840229 0.755111 0.887611 Bi\n0.636568 0.249566 0.235930 P\n0.113226 0.177400 0.643376 P\n0.886774 0.822600 0.356624 P\n0.363432 0.750434 0.764070 P\n0.482028 0.156342 0.152401 O\n0.776908 0.045062 0.375602 O\n0.903136 0.118961 0.751780 O\n0.776572 0.381078 0.048925 O\n0.108186 0.330816 0.415492 O\n0.550893 0.363599 0.378617 O\n0.241111 0.242026 0.775354 O\n0.758889 0.757974 0.224646 O\n0.449107 0.636401 0.621383 O\n0.891814 0.669184 0.584508 O\n0.223428 0.618922 0.951075 O\n0.096864 0.881039 0.248220 O\n0.223092 0.954938 0.624398 O\n0.517972 0.843658 0.847599 O\n",
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"formula_full": "Li2 Bi2 P4 O14",
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"updated_at": "2021-11-28T01:34:32.971000Z",
"spacegroup": 2
},
{
"id": "mp-1095856",
"created_at": "2022-09-04T14:39:12.062526Z",
"structure_string": "Ta2 Ir1 W1\n1.0\n-4.688603 5.465421 7.609395\n4.688603 -5.465421 7.609395\n4.688603 5.465421 -7.609395\nTa Ir W\n2 1 1\ndirect\n0.000000 0.251005 0.251005 Ta\n0.000000 0.748995 0.748995 Ta\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
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],
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"density_atomic": 0.005128410598380691,
"volume": 779.9687492384112,
"volume_molar": 117.42703990787139,
"formula_full": "Ta2 Ir1 W1",
"formula_reduced": "Ta2IrW",
"formula_anonymous": "ABC2",
"energy": -27.18929748,
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"updated_at": "2021-11-28T01:34:33.190000Z",
"spacegroup": 71
},
{
"id": "mp-1398000",
"created_at": "2022-09-04T14:39:12.070948Z",
"structure_string": "Li3 V1 O3 F2\n1.0\n-3.903756 0.000000 0.000000\n1.948963 4.811558 0.000000\n-0.055596 -2.528123 -5.489413\nLi V O F\n3 1 3 2\ndirect\n0.253757 0.832235 0.675874 Li\n0.682266 0.462538 0.896826 Li\n0.741735 0.126714 0.353574 Li\n0.947951 0.006296 0.978370 V\n0.127728 0.390253 0.848902 O\n0.521931 0.995370 0.021125 O\n0.815597 0.912258 0.720797 O\n0.177035 0.008011 0.330833 F\n0.878265 0.552596 0.179953 F\n",
"nsites": 9,
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"elements": [
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"V",
"O",
"F"
],
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"volume": 103.10845907292776,
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"formula_full": "Li3 V1 O3 F2",
"formula_reduced": "Li3VO3F2",
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"energy": -45.514130650000006,
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"spacegroup": 1
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{
"id": "mp-1246097",
"created_at": "2022-09-04T14:39:12.089560Z",
"structure_string": "Mn2 Co8 N8\n1.0\n4.805233 -0.223359 -0.131664\n1.587654 4.523292 0.060910\n1.041122 2.110193 7.296345\nMn Co N\n2 8 8\ndirect\n0.695653 0.846783 0.777893 Mn\n0.304347 0.153217 0.222107 Mn\n0.759785 0.639361 0.217177 Co\n0.240215 0.360639 0.782823 Co\n0.740646 0.245290 0.948711 Co\n0.259354 0.754710 0.051289 Co\n0.780951 0.431564 0.572910 Co\n0.219049 0.568436 0.427090 Co\n0.269466 0.939765 0.582905 Co\n0.730534 0.060235 0.417095 Co\n0.977289 0.709536 0.617392 N\n0.022711 0.290464 0.382608 N\n0.868419 0.826354 0.983818 N\n0.131581 0.173646 0.016182 N\n0.428374 0.633437 0.837569 N\n0.571626 0.366563 0.162431 N\n0.509609 0.789333 0.392092 N\n0.490391 0.210667 0.607908 N\n",
"nsites": 18,
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"elements": [
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"N"
],
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"density": 7.163892754241715,
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"volume": 160.7240561408639,
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"formula_full": "Mn2 Co8 N8",
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"energy": -141.62316426,
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{
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{
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{
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"structure_string": "Ni6 Mo4 Se2 O22\n1.0\n6.549928 0.000000 0.000000\n0.592426 6.525939 0.000000\n0.643546 2.742898 9.768716\nNi Mo Se O\n6 4 2 22\ndirect\n0.271455 0.813684 0.386154 Ni\n0.536641 0.804769 0.126553 Ni\n0.167920 0.177977 0.129630 Ni\n0.463359 0.195231 0.873447 Ni\n0.728545 0.186316 0.613846 Ni\n0.832080 0.822023 0.870370 Ni\n0.287605 0.213356 0.500624 Mo\n0.610315 0.208333 0.233612 Mo\n0.712395 0.786644 0.499376 Mo\n0.389685 0.791667 0.766388 Mo\n0.968593 0.355436 0.819704 Se\n0.031407 0.644564 0.180296 Se\n0.297076 0.491380 0.443130 O\n0.488432 0.137434 0.086603 O\n0.873078 0.169980 0.195070 O\n0.282225 0.147901 0.325434 O\n0.029829 0.181159 0.556461 O\n0.853137 0.808173 0.070610 O\n0.970171 0.818841 0.443539 O\n0.414913 0.156034 0.676209 O\n0.625060 0.149945 0.435734 O\n0.126922 0.830020 0.804930 O\n0.146863 0.191827 0.929390 O\n0.702924 0.508620 0.556870 O\n0.434430 0.513877 0.809001 O\n0.717775 0.852099 0.674566 O\n0.585087 0.843966 0.323791 O\n0.217274 0.833930 0.184785 O\n0.782726 0.166070 0.815215 O\n0.374940 0.850055 0.564266 O\n0.511568 0.862566 0.913397 O\n0.831841 0.495351 0.915194 O\n0.168159 0.504649 0.084806 O\n0.565570 0.486123 0.190999 O\n",
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{
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"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
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}