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{
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"results": [
{
"id": "mp-725593",
"created_at": "2022-09-04T14:47:22.979189Z",
"structure_string": "Na2 Ca6 Al2 Fe6 Si16 O48\n1.0\n17.953118 0.000000 0.000000\n0.000000 5.348670 0.000000\n0.000000 2.593809 9.460264\nNa Ca Al Fe Si O\n2 6 2 6 16 48\ndirect\n0.527196 0.500000 0.750000 Na\n0.472804 0.500000 0.250000 Na\n0.279139 0.000000 0.250000 Ca\n0.023402 0.500000 0.750000 Ca\n0.769795 0.000000 0.250000 Ca\n0.230205 0.000000 0.750000 Ca\n0.976598 0.500000 0.250000 Ca\n0.720861 0.000000 0.750000 Ca\n0.572010 0.000000 0.250000 Al\n0.427990 0.000000 0.750000 Al\n0.335750 0.500000 0.750000 Fe\n0.080040 0.000000 0.250000 Fe\n0.176315 0.500000 0.250000 Fe\n0.823685 0.500000 0.750000 Fe\n0.919960 0.000000 0.750000 Fe\n0.664250 0.500000 0.250000 Fe\n0.174120 0.694934 0.540154 Si\n0.174120 0.305066 0.959846 Si\n0.919682 0.196795 0.039082 Si\n0.336099 0.701070 0.034476 Si\n0.919682 0.803205 0.460918 Si\n0.663901 0.701070 0.534476 Si\n0.336099 0.298930 0.465524 Si\n0.080318 0.196795 0.539082 Si\n0.663901 0.298930 0.965524 Si\n0.426706 0.191225 0.037179 Si\n0.080318 0.803205 0.960918 Si\n0.825880 0.694934 0.040154 Si\n0.426706 0.808775 0.462821 Si\n0.825880 0.305066 0.459846 Si\n0.573294 0.191225 0.537179 Si\n0.573294 0.808775 0.962821 Si\n0.371487 0.402590 0.089952 O\n0.119131 0.901527 0.601707 O\n0.253181 0.708222 0.615267 O\n0.865018 0.400617 0.102987 O\n0.173656 0.781326 0.369713 O\n0.173656 0.218674 0.130287 O\n0.999210 0.210687 0.111834 O\n0.613615 0.902197 0.604676 O\n0.371487 0.597410 0.410048 O\n0.253181 0.291778 0.884733 O\n0.918082 0.285759 0.868600 O\n0.255337 0.710889 0.103337 O\n0.134982 0.400617 0.602987 O\n0.342436 0.800735 0.861907 O\n0.918082 0.714241 0.631400 O\n0.744663 0.710889 0.603337 O\n0.119131 0.098473 0.898293 O\n0.999210 0.789313 0.388166 O\n0.342436 0.199265 0.638093 O\n0.657564 0.800735 0.361907 O\n0.000790 0.210687 0.611834 O\n0.880869 0.901527 0.101707 O\n0.255337 0.289111 0.396663 O\n0.081918 0.285759 0.368600 O\n0.657564 0.199265 0.138093 O\n0.504782 0.197498 0.117194 O\n0.865018 0.599383 0.397013 O\n0.744663 0.289111 0.896663 O\n0.081918 0.714241 0.131400 O\n0.423511 0.251115 0.864750 O\n0.746819 0.708222 0.115267 O\n0.628513 0.402590 0.589952 O\n0.000790 0.789313 0.888166 O\n0.826344 0.781326 0.869713 O\n0.423511 0.748885 0.635250 O\n0.613615 0.097803 0.895324 O\n0.504782 0.802502 0.382806 O\n0.826344 0.218674 0.630287 O\n0.495218 0.197498 0.617194 O\n0.386385 0.902197 0.104676 O\n0.134982 0.599383 0.897013 O\n0.746819 0.291778 0.384733 O\n0.576489 0.251115 0.364750 O\n0.576489 0.748885 0.135250 O\n0.880869 0.098473 0.398293 O\n0.495218 0.802502 0.882806 O\n0.628513 0.597410 0.910048 O\n0.386385 0.097803 0.395324 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-Na-O-Si",
"density": 3.459946839514009,
"density_atomic": 0.088064534081412,
"volume": 908.4247232381122,
"volume_molar": 6.838326941504944,
"formula_full": "Na2 Ca6 Al2 Fe6 Si16 O48",
"formula_reduced": "NaCa3AlFe3(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -640.7418809000001,
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"band_gap": 3.3099,
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"total_magnetization": 23.9999978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.700000Z",
"spacegroup": 13
},
{
"id": "mp-1235142",
"created_at": "2022-09-04T14:47:23.840807Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.089313 4.379273 -0.000500\n-4.088616 -4.378625 0.000104\n-2.044273 2.188985 8.445207\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.396361 0.999033 0.195219 Sr\n0.908211 0.500880 0.195145 Sr\n0.052228 0.545583 0.803473 Sr\n0.644088 0.955081 0.803652 Sr\n0.355962 0.249750 0.786603 Li\n0.488056 0.495390 0.022919 Mn\n0.988486 0.004525 0.023309 Mn\n0.507539 0.249976 0.485141 Cu\n0.504893 0.749917 0.490192 Cu\n0.004495 0.250027 0.490721 Cu\n0.184987 0.006581 0.644582 S\n0.669282 0.493385 0.645078 S\n0.333981 0.490997 0.349191 S\n0.816606 0.008821 0.349186 S\n0.249525 0.249551 0.000566 O\n0.750315 0.750434 0.999381 O\n0.751298 0.250371 0.997006 O\n0.247852 0.749698 0.004349 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.667991881842641,
"density_atomic": 0.05951632863330666,
"volume": 302.4380100947087,
"volume_molar": 10.118468155359094,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.0215794,
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"energy_uncorrected": -98.9255794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0012391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.986000Z",
"spacegroup": 5
},
{
"id": "mp-1229035",
"created_at": "2022-09-04T14:47:23.473046Z",
"structure_string": "Ba2 Ce2 Ti2 Fe1 Si8 O26\n1.0\n5.033477 4.947323 -1.759833\n5.033477 -4.947323 -1.759833\n-0.000128 0.000000 -11.810452\nBa Ce Ti Fe Si O\n2 2 2 1 8 26\ndirect\n0.002195 0.499436 0.998793 Ba\n0.500564 0.997805 0.001207 Ba\n0.818003 0.823579 0.453871 Ce\n0.176421 0.181997 0.546129 Ce\n0.955090 0.951148 0.127657 Ti\n0.048852 0.044910 0.872343 Ti\n0.605990 0.394010 0.500000 Fe\n0.194693 0.198972 0.244344 Si\n0.801028 0.805307 0.755656 Si\n0.626572 0.621754 0.238685 Si\n0.378246 0.373428 0.761315 Si\n0.193895 0.588295 0.285808 Si\n0.596715 0.198615 0.283377 Si\n0.801385 0.403285 0.716623 Si\n0.411705 0.806105 0.714192 Si\n0.132390 0.867610 0.000000 O\n0.870359 0.129641 0.000000 O\n0.091986 0.099586 0.380650 O\n0.900414 0.908014 0.619350 O\n0.763527 0.767080 0.130245 O\n0.232920 0.236473 0.869755 O\n0.178408 0.477087 0.422418 O\n0.514570 0.205826 0.423144 O\n0.794174 0.485430 0.576856 O\n0.522914 0.821592 0.577582 O\n0.162189 0.434396 0.207236 O\n0.429150 0.159800 0.218994 O\n0.840200 0.570850 0.781006 O\n0.565604 0.837811 0.792764 O\n0.684936 0.409725 0.207375 O\n0.409263 0.678224 0.219369 O\n0.321776 0.590737 0.780631 O\n0.590275 0.315064 0.792625 O\n0.041891 0.762479 0.267016 O\n0.760665 0.036747 0.268520 O\n0.963253 0.239335 0.731480 O\n0.237521 0.958109 0.732984 O\n0.654248 0.622109 0.369644 O\n0.377891 0.345752 0.630356 O\n0.135726 0.133605 0.135568 O\n0.866395 0.864274 0.864432 O\n",
"nsites": 41,
"nelements": 6,
"elements": [
"Ba",
"Ce",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Ce-Fe-O-Si-Ti",
"density": 3.802972520172354,
"density_atomic": 0.0697023375014662,
"volume": 588.215567363685,
"volume_molar": 8.639797424115544,
"formula_full": "Ba2 Ce2 Ti2 Fe1 Si8 O26",
"formula_reduced": "Ba2Ce2Ti2Fe(Si4O13)2",
"formula_anonymous": "AB2C2D2E8F26",
"energy": -348.98131868,
"energy_per_atom": -8.511739480000001,
"energy_above_hull": null,
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"band_gap": 0.2190000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.883000Z",
"spacegroup": 5
},
{
"id": "mp-773725",
"created_at": "2022-09-04T14:47:27.958256Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.637303 0.000000 0.000000\n0.055670 8.642310 0.000000\n0.010902 0.319673 10.036434\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.749216 0.913671 0.123493 Na\n0.500263 0.248519 0.624017 Na\n0.763331 0.918349 0.627659 Li\n0.972119 0.733262 0.389130 Li\n0.528638 0.733776 0.390124 Li\n0.976280 0.731530 0.883389 Li\n0.522964 0.733637 0.882614 Li\n0.472432 0.268401 0.114700 Li\n0.029351 0.269737 0.113774 Li\n0.020836 0.266934 0.614447 Li\n0.243226 0.083807 0.370356 Li\n0.237338 0.086598 0.872635 Li\n0.248920 0.647786 0.113281 Mn\n0.250338 0.646193 0.610944 Mn\n0.755274 0.351257 0.383301 Mn\n0.751845 0.354311 0.888670 Mn\n0.749096 0.584747 0.144227 P\n0.754903 0.594538 0.643551 P\n0.250918 0.408044 0.351583 P\n0.245809 0.411700 0.854542 P\n0.249502 0.962163 0.135795 C\n0.240758 0.957111 0.638940 C\n0.750834 0.038449 0.371365 C\n0.752721 0.047098 0.860756 C\n0.749114 0.889834 0.353863 O\n0.750800 0.897445 0.845874 O\n0.247044 0.920012 0.012879 O\n0.248176 0.920205 0.515022 O\n0.248552 0.857904 0.232629 O\n0.254551 0.849935 0.733545 O\n0.933523 0.675254 0.088037 O\n0.563868 0.676573 0.088825 O\n0.933697 0.697554 0.594712 O\n0.565792 0.682869 0.590145 O\n0.750653 0.584670 0.300258 O\n0.246352 0.577825 0.400244 O\n0.750690 0.585308 0.799884 O\n0.249837 0.581083 0.902522 O\n0.747750 0.412499 0.103118 O\n0.244487 0.417204 0.195401 O\n0.769461 0.426811 0.593813 O\n0.230868 0.420171 0.699362 O\n0.440082 0.315681 0.397361 O\n0.071478 0.309358 0.405607 O\n0.434579 0.315697 0.899306 O\n0.067259 0.315832 0.913298 O\n0.755672 0.134013 0.268902 O\n0.758333 0.138672 0.755606 O\n0.748485 0.091273 0.490905 O\n0.749490 0.106918 0.976992 O\n0.252627 0.107721 0.165369 O\n0.219869 0.100061 0.673224 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7547366953867116,
"density_atomic": 0.09032384693372213,
"volume": 575.7062145299965,
"volume_molar": 6.667276654435377,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.19521608,
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"updated_at": "2021-11-28T01:38:13.848000Z",
"spacegroup": 1
},
{
"id": "mp-1234362",
"created_at": "2022-09-04T14:47:22.686651Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.132699 -0.086343 -2.571947\n-0.754543 7.622217 -1.532391\n0.109850 0.007324 10.885962\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.750148 0.104442 0.779513 K\n0.223751 0.968052 0.185806 K\n0.410290 0.515503 0.283088 Mg\n0.710621 0.296639 0.338747 Fe\n0.336320 0.683782 0.677472 Fe\n0.498899 0.499384 0.992282 Fe\n0.011965 0.994766 0.508982 Fe\n0.650653 0.727913 0.517758 P\n0.321805 0.288996 0.482863 P\n0.307059 0.086640 0.818120 P\n0.700377 0.888500 0.203818 P\n0.061605 0.595624 0.843452 P\n0.940860 0.410616 0.148166 P\n0.675476 0.555370 0.434195 O\n0.260581 0.449335 0.553850 O\n0.797460 0.880495 0.554052 O\n0.202455 0.115248 0.454037 O\n0.602624 0.051081 0.233248 O\n0.410197 0.927844 0.788543 O\n0.443920 0.250612 0.876411 O\n0.559856 0.724229 0.146890 O\n0.880593 0.873014 0.315742 O\n0.126699 0.099603 0.705575 O\n0.919709 0.366561 0.269005 O\n0.106955 0.650736 0.732444 O\n0.800544 0.475428 0.042284 O\n0.204947 0.543066 0.956870 O\n0.360367 0.312408 0.356917 O\n0.570981 0.718676 0.625995 O\n0.863990 0.195444 0.495156 F\n0.167410 0.793503 0.532892 F\n0.505516 0.380553 0.162609 F\n0.490888 0.597699 0.826064 F\n0.777083 0.915566 0.087007 F\n0.229993 0.053380 0.933971 F\n0.890096 0.449246 0.779532 F\n0.131070 0.551684 0.202765 F\n0.522166 0.259955 0.582504 F\n0.459612 0.772073 0.394787 F\n0.028753 0.253833 0.079778 F\n0.960707 0.747503 0.903066 F\n",
"nsites": 41,
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"elements": [
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"Mg",
"Fe",
"P",
"O",
"F"
],
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"density": 2.7863483785405423,
"density_atomic": 0.0690945304028363,
"volume": 593.3899508537216,
"volume_molar": 8.715799535635595,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.16816377,
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"updated_at": "2021-11-28T01:38:08.514000Z",
"spacegroup": 1
},
{
"id": "mp-1228163",
"created_at": "2022-09-04T14:47:23.153287Z",
"structure_string": "Ca2 Mn2 Zn2 As4 H6 O20\n1.0\n4.063322 3.196729 -2.039642\n4.057417 -9.695752 -2.224244\n0.041009 -0.106478 -7.498689\nCa Mn Zn As H O\n2 2 2 4 6 20\ndirect\n0.501468 0.499894 0.999154 Ca\n0.001460 0.999892 0.999170 Ca\n0.506158 0.999791 0.500797 Mn\n0.005904 0.499681 0.500932 Mn\n0.255841 0.255618 0.503458 Zn\n0.755813 0.755600 0.503482 Zn\n0.881226 0.295033 0.201791 As\n0.381274 0.795054 0.201788 As\n0.623365 0.205574 0.798080 As\n0.123442 0.705574 0.798012 As\n0.310515 0.100090 0.253607 H\n0.810412 0.600078 0.253578 H\n0.199021 0.405681 0.734145 H\n0.698997 0.905624 0.734266 H\n0.043208 0.013071 0.480042 H\n0.542968 0.513049 0.480060 H\n0.591162 0.342930 0.236056 O\n0.091152 0.842928 0.236097 O\n0.800981 0.121843 0.250842 O\n0.300870 0.621835 0.250812 O\n0.911899 0.156809 0.763305 O\n0.411883 0.656786 0.763311 O\n0.703126 0.378934 0.747100 O\n0.203185 0.878913 0.747092 O\n0.026285 0.341856 0.355680 O\n0.526254 0.841821 0.355748 O\n0.472143 0.157388 0.647809 O\n0.972129 0.657369 0.647816 O\n0.128258 0.371637 0.968653 O\n0.628288 0.871617 0.968681 O\n0.376000 0.129245 0.032142 O\n0.876022 0.629210 0.032115 O\n0.244179 0.073044 0.408960 O\n0.743967 0.573045 0.408956 O\n0.265511 0.431765 0.582196 O\n0.765633 0.931718 0.582270 O\n",
"nsites": 36,
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"elements": [
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"As",
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],
"chemical_system": "As-Ca-H-Mn-O-Zn",
"density": 4.0148319839536395,
"density_atomic": 0.09195324611607492,
"volume": 391.5033076108731,
"volume_molar": 6.549133406772935,
"formula_full": "Ca2 Mn2 Zn2 As4 H6 O20",
"formula_reduced": "CaMnZnAs2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -231.7488478,
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"updated_at": "2021-11-28T01:38:03.228000Z",
"spacegroup": 1
},
{
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{
"id": "mp-1196580",
"created_at": "2022-09-04T14:43:48.054363Z",
"structure_string": "Al4 Co4 P8 C8 N8 O32\n1.0\n15.322839 0.000000 0.000000\n0.000000 7.845640 0.000000\n0.000000 3.047968 8.127293\nAl Co P C N O\n4 4 8 8 8 32\ndirect\n0.527607 0.993264 0.243628 Al\n0.027607 0.506736 0.756372 Al\n0.472393 0.006736 0.756372 Al\n0.972393 0.493264 0.243628 Al\n0.759398 0.005444 0.701096 Co\n0.259398 0.494556 0.298904 Co\n0.240602 0.994556 0.298904 Co\n0.740602 0.505444 0.701096 Co\n0.622999 0.155439 0.908240 P\n0.122999 0.344561 0.091760 P\n0.377001 0.844561 0.091760 P\n0.877001 0.655439 0.908240 P\n0.616181 0.879684 0.582081 P\n0.116181 0.620316 0.417919 P\n0.383819 0.120316 0.417919 P\n0.883819 0.379684 0.582081 P\n0.838517 0.018354 0.336302 C\n0.338517 0.481646 0.663698 C\n0.161483 0.981646 0.663698 C\n0.661483 0.518354 0.336302 C\n0.850475 0.058444 0.171393 C\n0.350475 0.441556 0.828607 C\n0.149525 0.941556 0.828607 C\n0.649525 0.558444 0.171393 C\n0.826438 0.993451 0.474954 N\n0.326438 0.506549 0.525046 N\n0.173562 0.006549 0.525046 N\n0.673562 0.493451 0.474954 N\n0.859160 0.102151 0.028810 N\n0.359160 0.397849 0.971190 N\n0.140840 0.897849 0.971190 N\n0.640840 0.602151 0.028810 N\n0.605968 0.108173 0.095047 O\n0.105968 0.391827 0.904953 O\n0.394032 0.891827 0.904953 O\n0.894032 0.608173 0.095047 O\n0.659828 0.352231 0.838139 O\n0.159828 0.147769 0.161861 O\n0.340172 0.647769 0.161861 O\n0.840172 0.852231 0.838139 O\n0.685178 0.015004 0.883527 O\n0.185178 0.484996 0.116473 O\n0.314822 0.984996 0.116473 O\n0.814822 0.515004 0.883527 O\n0.533529 0.156838 0.823115 O\n0.033529 0.343162 0.176885 O\n0.466471 0.843162 0.176885 O\n0.966471 0.656838 0.823115 O\n0.659386 0.069436 0.549945 O\n0.159386 0.430564 0.450055 O\n0.340614 0.930564 0.450055 O\n0.840614 0.569436 0.549945 O\n0.537773 0.851499 0.700961 O\n0.037773 0.648501 0.299039 O\n0.462227 0.148501 0.299039 O\n0.962227 0.351499 0.700961 O\n0.691370 0.746358 0.662056 O\n0.191370 0.753642 0.337944 O\n0.308630 0.253642 0.337944 O\n0.808630 0.246358 0.662056 O\n0.584267 0.857091 0.421950 O\n0.084267 0.642909 0.578050 O\n0.415733 0.142909 0.578050 O\n0.915733 0.357091 0.421950 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Al",
"Co",
"P",
"C",
"N",
"O"
],
"chemical_system": "Al-C-Co-N-O-P",
"density": 2.2290854593846197,
"density_atomic": 0.06550379203402061,
"volume": 977.0426720755405,
"volume_molar": 9.193575780883478,
"formula_full": "Al4 Co4 P8 C8 N8 O32",
"formula_reduced": "AlCoP2C2(NO4)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -497.82827852,
"energy_per_atom": -7.778566851875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.40427852,
"band_gap": 0.3982,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.944000Z",
"spacegroup": 14
}
]
}