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{
"count": 146323,
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"results": [
{
"id": "mp-1211931",
"created_at": "2022-09-04T14:46:53.512187Z",
"structure_string": "Mn2 Cu16 Sb6 S26 N12\n1.0\n0.000000 8.812768 8.812768\n8.812768 0.000000 8.812768\n8.812768 8.812768 0.000000\nMn Cu Sb S N\n2 16 6 26 12\ndirect\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.084584 0.084584 0.084584 Cu\n0.084584 0.084584 0.746247 Cu\n0.084584 0.746247 0.084584 Cu\n0.584584 0.584584 0.584584 Cu\n0.746247 0.084584 0.084584 Cu\n0.584584 0.584584 0.246247 Cu\n0.246247 0.584584 0.584584 Cu\n0.584584 0.246247 0.584584 Cu\n0.915416 0.915416 0.915416 Cu\n0.915416 0.915416 0.253753 Cu\n0.915416 0.253753 0.915416 Cu\n0.415416 0.415416 0.415416 Cu\n0.253753 0.915416 0.915416 Cu\n0.415416 0.415416 0.753753 Cu\n0.753753 0.415416 0.415416 Cu\n0.415416 0.753753 0.415416 Cu\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.250000 0.250000 0.750000 Sb\n0.059802 0.940198 0.708346 S\n0.940198 0.059802 0.291654 S\n0.708346 0.291654 0.059802 S\n0.708346 0.059802 0.940198 S\n0.440198 0.559802 0.208346 S\n0.291654 0.708346 0.940198 S\n0.291654 0.940198 0.059802 S\n0.559802 0.440198 0.791654 S\n0.059802 0.708346 0.291654 S\n0.791654 0.208346 0.559802 S\n0.940198 0.291654 0.708346 S\n0.208346 0.791654 0.440198 S\n0.940198 0.708346 0.059802 S\n0.559802 0.208346 0.440198 S\n0.291654 0.059802 0.708346 S\n0.208346 0.559802 0.791654 S\n0.708346 0.940198 0.291654 S\n0.791654 0.440198 0.208346 S\n0.059802 0.291654 0.940198 S\n0.440198 0.791654 0.559802 S\n0.208346 0.440198 0.559802 S\n0.791654 0.559802 0.440198 S\n0.440198 0.208346 0.791654 S\n0.559802 0.791654 0.208346 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n0.645646 0.854354 0.854354 N\n0.854354 0.645646 0.645646 N\n0.854354 0.645646 0.854354 N\n0.354354 0.145646 0.354354 N\n0.645646 0.854354 0.645646 N\n0.145646 0.354354 0.145646 N\n0.854354 0.854354 0.645646 N\n0.145646 0.354354 0.354354 N\n0.645646 0.645646 0.854354 N\n0.354354 0.145646 0.145646 N\n0.354354 0.354354 0.145646 N\n0.145646 0.145646 0.354354 N\n",
"nsites": 62,
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"elements": [
"Mn",
"Cu",
"Sb",
"S",
"N"
],
"chemical_system": "Cu-Mn-N-S-Sb",
"density": 3.46806724071255,
"density_atomic": 0.0452923319890867,
"volume": 1368.8851352352326,
"volume_molar": 13.296159626868073,
"formula_full": "Mn2 Cu16 Sb6 S26 N12",
"formula_reduced": "MnCu8Sb3S13N6",
"formula_anonymous": "AB3C6D8E13",
"energy": -294.70380575,
"energy_per_atom": -4.753287189516129,
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"energy_uncorrected": -277.29380575,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 15.545693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.275000Z",
"spacegroup": 226
},
{
"id": "mp-792972",
"created_at": "2022-09-04T14:48:08.378571Z",
"structure_string": "Mn3 Cu2 Sn1 P6 O24\n1.0\n7.464026 -4.276718 0.000000\n7.464026 4.276718 0.000000\n5.013564 0.000000 6.990435\nMn Cu Sn P O\n3 2 1 6 24\ndirect\n0.143266 0.143266 0.143266 Mn\n0.357238 0.357238 0.357238 Mn\n0.642607 0.642607 0.642607 Mn\n0.002444 0.002444 0.002444 Cu\n0.499495 0.499495 0.499495 Cu\n0.857284 0.857284 0.857284 Sn\n0.043459 0.452541 0.747388 P\n0.452541 0.747388 0.043459 P\n0.747388 0.043459 0.452541 P\n0.962328 0.535806 0.254971 P\n0.254971 0.962328 0.535806 P\n0.535806 0.254971 0.962328 P\n0.502006 0.309704 0.124002 O\n0.124002 0.502006 0.309704 O\n0.258669 0.916037 0.059439 O\n0.309704 0.124002 0.502006 O\n0.611079 0.800418 0.019824 O\n0.437297 0.578490 0.240306 O\n0.916037 0.059439 0.258669 O\n0.578490 0.240306 0.437297 O\n0.991934 0.380602 0.195592 O\n0.240306 0.437297 0.578490 O\n0.947644 0.734762 0.089000 O\n0.195592 0.991934 0.380602 O\n0.800418 0.019824 0.611079 O\n0.059439 0.258669 0.916037 O\n0.765255 0.552156 0.420991 O\n0.019824 0.611079 0.800418 O\n0.420991 0.765255 0.552156 O\n0.089000 0.947644 0.734762 O\n0.552156 0.420991 0.765255 O\n0.380602 0.195592 0.991934 O\n0.696521 0.879555 0.489887 O\n0.734762 0.089000 0.947644 O\n0.879555 0.489887 0.696521 O\n0.489887 0.696521 0.879555 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "Cu-Mn-O-P-Sn",
"density": 3.6479936277047615,
"density_atomic": 0.08066488987300216,
"volume": 446.2908219013002,
"volume_molar": 7.465628192738113,
"formula_full": "Mn3 Cu2 Sn1 P6 O24",
"formula_reduced": "Mn3Cu2Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -271.07933621,
"energy_per_atom": -7.529981561388889,
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"energy_uncorrected": -249.58733621,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.8295972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.350000Z",
"spacegroup": 146
},
{
"id": "mp-1210836",
"created_at": "2022-09-04T14:42:04.719306Z",
"structure_string": "Mn2 Fe4 Ag4 P6 O24\n1.0\n6.411407 6.124004 0.000000\n-6.411407 6.124004 0.000000\n0.000000 2.697935 6.011435\nMn Fe Ag P O\n2 4 4 6 24\ndirect\n0.232586 0.767414 0.250000 Mn\n0.767414 0.232586 0.750000 Mn\n0.560149 0.883271 0.371459 Fe\n0.439851 0.116729 0.628541 Fe\n0.116729 0.439851 0.128541 Fe\n0.883271 0.560149 0.871459 Fe\n0.509833 0.490167 0.250000 Ag\n0.490167 0.509833 0.750000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.372503 0.153666 0.125349 P\n0.627497 0.846334 0.874651 P\n0.846334 0.627497 0.374651 P\n0.153666 0.372503 0.625349 P\n0.783838 0.216162 0.250000 P\n0.216162 0.783838 0.750000 P\n0.502049 0.829684 0.103844 O\n0.497951 0.170316 0.896156 O\n0.170316 0.497951 0.396156 O\n0.829684 0.502049 0.603844 O\n0.231932 0.025828 0.175287 O\n0.768068 0.974172 0.824713 O\n0.974172 0.768068 0.324713 O\n0.025828 0.231932 0.675287 O\n0.668419 0.239340 0.464334 O\n0.331581 0.760660 0.535666 O\n0.760660 0.331581 0.035666 O\n0.239340 0.668419 0.964334 O\n0.678828 0.679694 0.383986 O\n0.321172 0.320306 0.616014 O\n0.320306 0.321172 0.116014 O\n0.679694 0.678828 0.883986 O\n0.451194 0.100433 0.314177 O\n0.548806 0.899567 0.685823 O\n0.899567 0.548806 0.185823 O\n0.100433 0.451194 0.814177 O\n0.755607 0.044135 0.243719 O\n0.244393 0.955865 0.756281 O\n0.955865 0.244393 0.256281 O\n0.044135 0.755607 0.743719 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Fe",
"Ag",
"P",
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],
"chemical_system": "Ag-Fe-Mn-O-P",
"density": 4.694499328468437,
"density_atomic": 0.08473503776950449,
"volume": 472.0597411994747,
"volume_molar": 7.10702552158102,
"formula_full": "Mn2 Fe4 Ag4 P6 O24",
"formula_reduced": "MnFe2Ag2(PO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -299.45441693000004,
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"band_gap": 0.2439999999999997,
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"updated_at": "2021-11-28T01:35:37.751000Z",
"spacegroup": 15
},
{
"id": "mp-1222056",
"created_at": "2022-09-04T14:46:07.627542Z",
"structure_string": "Mn4 Fe2 Ag4 P6 O24\n1.0\n6.466203 6.157556 0.000000\n-6.466203 6.157556 0.000000\n0.000000 2.742354 6.004409\nMn Fe Ag P O\n4 2 4 6 24\ndirect\n0.266022 0.733978 0.500000 Mn\n0.731004 0.268996 0.000000 Mn\n0.373587 0.065973 0.613409 Mn\n0.934027 0.626413 0.386591 Mn\n0.619205 0.936033 0.881132 Fe\n0.063967 0.380795 0.118868 Fe\n0.499709 0.500040 0.251306 Ag\n0.499960 0.500291 0.748694 Ag\n0.992139 0.007861 0.500000 Ag\n0.011812 0.988188 0.000000 Ag\n0.652881 0.875311 0.376388 P\n0.124689 0.347119 0.623612 P\n0.347874 0.127606 0.121190 P\n0.872394 0.652126 0.878810 P\n0.716698 0.283302 0.500000 P\n0.286343 0.713657 0.000000 P\n0.605266 0.950855 0.567399 O\n0.049145 0.394734 0.432601 O\n0.405476 0.048025 0.935694 O\n0.951975 0.594524 0.064306 O\n0.318486 0.999087 0.350765 O\n0.000913 0.681514 0.649235 O\n0.660981 0.998428 0.145601 O\n0.001572 0.339019 0.854399 O\n0.258219 0.820861 0.787753 O\n0.179139 0.741781 0.212247 O\n0.737740 0.161813 0.715018 O\n0.838187 0.262260 0.284982 O\n0.266836 0.472106 0.573180 O\n0.527894 0.733164 0.426820 O\n0.733922 0.525523 0.920700 O\n0.474477 0.266078 0.079300 O\n0.165208 0.176517 0.647548 O\n0.823483 0.834792 0.352452 O\n0.811977 0.816257 0.876235 O\n0.183743 0.188023 0.123765 O\n0.551980 0.258426 0.477480 O\n0.741574 0.448020 0.522520 O\n0.462030 0.742534 0.996064 O\n0.257466 0.537970 0.003936 O\n",
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],
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"density": 4.628471450805799,
"density_atomic": 0.08365694934751046,
"volume": 478.1431825088463,
"volume_molar": 7.1986138712566055,
"formula_full": "Mn4 Fe2 Ag4 P6 O24",
"formula_reduced": "Mn2FeAg2(PO4)3",
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"updated_at": "2021-11-28T01:37:27.627000Z",
"spacegroup": 5
},
{
"id": "mp-720196",
"created_at": "2022-09-04T14:39:41.369395Z",
"structure_string": "Mn4 Fe2 Ag4 P6 O24\n1.0\n6.089870 5.620793 0.000000\n-6.089870 5.620793 0.000000\n0.000000 3.656353 8.905111\nMn Fe Ag P O\n4 2 4 6 24\ndirect\n0.413419 0.035655 0.098590 Mn\n0.376224 0.623776 0.000000 Mn\n0.964345 0.586581 0.901410 Mn\n0.526778 0.473222 0.500000 Mn\n0.991861 0.378275 0.703391 Fe\n0.621725 0.008139 0.296609 Fe\n0.908198 0.091802 0.000000 Ag\n0.391787 0.330238 0.288007 Ag\n0.107622 0.892378 0.500000 Ag\n0.669762 0.608213 0.711993 Ag\n0.802364 0.414400 0.222299 P\n0.149209 0.850791 0.000000 P\n0.585600 0.197636 0.777701 P\n0.459539 0.748206 0.632160 P\n0.840291 0.159709 0.500000 P\n0.251794 0.540461 0.367840 P\n0.352648 0.874721 0.972209 O\n0.038506 0.371963 0.883553 O\n0.751004 0.287463 0.791389 O\n0.282020 0.232959 0.045691 O\n0.074636 0.910769 0.136241 O\n0.396146 0.371070 0.023437 O\n0.628930 0.603854 0.976563 O\n0.089231 0.925364 0.863759 O\n0.767041 0.717980 0.954309 O\n0.868051 0.345103 0.380706 O\n0.712537 0.248996 0.208611 O\n0.628037 0.961494 0.116447 O\n0.393548 0.063069 0.302274 O\n0.253818 0.727424 0.317488 O\n0.125279 0.647352 0.027791 O\n0.223416 0.461237 0.538261 O\n0.977453 0.172435 0.577645 O\n0.487822 0.341372 0.711419 O\n0.658628 0.512178 0.288581 O\n0.827565 0.022547 0.422355 O\n0.538763 0.776584 0.461739 O\n0.272576 0.746182 0.682512 O\n0.936931 0.606452 0.697726 O\n0.654897 0.131949 0.619294 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Mn4 Fe2 Ag4 P6 O24",
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"updated_at": "2021-11-28T01:34:43.831000Z",
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},
{
"id": "mp-820860",
"created_at": "2022-09-04T14:47:09.942932Z",
"structure_string": "Mn4 Fe2 C12 N12 O16\n1.0\n11.870247 0.000000 0.000000\n0.000000 7.207987 0.000000\n0.000000 1.329604 8.505955\nMn Fe C N O\n4 2 12 12 16\ndirect\n0.419112 0.089286 0.079732 Mn\n0.080888 0.589286 0.579732 Mn\n0.580888 0.910714 0.920268 Mn\n0.919112 0.410714 0.420268 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.154425 0.020059 0.074638 C\n0.345575 0.520059 0.574638 C\n0.845575 0.979941 0.925362 C\n0.654425 0.479941 0.425362 C\n0.949708 0.169157 0.141617 C\n0.550292 0.669157 0.641617 C\n0.050292 0.830843 0.858383 C\n0.449708 0.330843 0.358383 C\n0.035626 0.220852 0.846711 C\n0.464374 0.720852 0.346711 C\n0.964374 0.779148 0.153289 C\n0.535626 0.279148 0.653289 C\n0.248661 0.042651 0.107450 N\n0.251339 0.542651 0.607450 N\n0.751339 0.957349 0.892550 N\n0.748661 0.457349 0.392550 N\n0.926735 0.267653 0.232683 N\n0.573265 0.767653 0.732683 N\n0.073265 0.732347 0.767317 N\n0.426735 0.232347 0.267317 N\n0.060130 0.353559 0.757267 N\n0.439870 0.853559 0.257267 N\n0.939870 0.646441 0.242733 N\n0.560130 0.146441 0.742733 N\n0.392717 0.296447 0.961824 O\n0.107283 0.796447 0.461824 O\n0.607283 0.703553 0.038176 O\n0.892717 0.203553 0.538176 O\n0.426206 0.923031 0.938772 O\n0.073794 0.423031 0.438772 O\n0.573794 0.076969 0.061228 O\n0.926206 0.576969 0.561228 O\n0.255392 0.095154 0.666071 O\n0.244608 0.595154 0.166071 O\n0.744608 0.904846 0.333929 O\n0.755392 0.404846 0.833929 O\n0.217436 0.098273 0.534184 O\n0.282564 0.598273 0.034184 O\n0.782564 0.901727 0.465816 O\n0.717436 0.401727 0.965816 O\n",
"nsites": 46,
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"formula_full": "Mn4 Fe2 C12 N12 O16",
"formula_reduced": "Mn2FeC6(N3O4)2",
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{
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"id": "mp-1176500",
"created_at": "2022-09-04T14:47:24.805005Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.964993 0.000000 0.000000\n0.000000 9.895617 0.000000\n0.000000 0.014462 14.579888\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.214709 0.145948 Mn\n0.000000 0.214824 0.812688 Mn\n0.500000 0.283288 0.979427 Mn\n0.500000 0.283202 0.646293 Mn\n0.000000 0.224060 0.486962 Fe\n0.500000 0.277980 0.319537 Fe\n0.000000 0.723506 0.346338 Fe\n0.000000 0.726735 0.010837 Fe\n0.000000 0.721566 0.683313 Co\n0.500000 0.773949 0.844806 Co\n0.500000 0.778183 0.515950 Co\n0.500000 0.781009 0.184581 Co\n0.500000 0.097538 0.805530 P\n0.500000 0.096440 0.138218 P\n0.500000 0.098369 0.472408 P\n0.000000 0.400489 0.305059 P\n0.000000 0.403141 0.638904 P\n0.000000 0.399545 0.971987 P\n0.500000 0.599830 0.363622 P\n0.500000 0.601816 0.030274 P\n0.500000 0.597824 0.692246 P\n0.000000 0.903420 0.193496 P\n0.000000 0.901973 0.860230 P\n0.000000 0.900800 0.529182 P\n0.000000 0.053389 0.219272 O\n0.000000 0.053804 0.884328 O\n0.000000 0.051253 0.552484 O\n0.500000 0.119839 0.577375 O\n0.500000 0.118527 0.909836 O\n0.500000 0.117865 0.242209 O\n0.298307 0.169056 0.090012 O\n0.701693 0.169056 0.090012 O\n0.298873 0.168276 0.756446 O\n0.701127 0.168276 0.756446 O\n0.298579 0.172387 0.424741 O\n0.701421 0.172387 0.424741 O\n0.795411 0.329023 0.258895 O\n0.204589 0.329023 0.258895 O\n0.800967 0.327856 0.589505 O\n0.199033 0.327856 0.589505 O\n0.798489 0.327965 0.923411 O\n0.201511 0.327965 0.923411 O\n0.000000 0.379856 0.409481 O\n0.000000 0.378490 0.076665 O\n0.000000 0.380013 0.743038 O\n0.500000 0.449110 0.386627 O\n0.500000 0.449051 0.048778 O\n0.500000 0.446768 0.718539 O\n0.000000 0.552966 0.284129 O\n0.000000 0.553206 0.615643 O\n0.000000 0.551713 0.951953 O\n0.500000 0.620086 0.259312 O\n0.500000 0.613768 0.588497 O\n0.500000 0.627294 0.925065 O\n0.297282 0.673371 0.077733 O\n0.702718 0.673371 0.077733 O\n0.298477 0.674812 0.411618 O\n0.701523 0.674812 0.411618 O\n0.297025 0.672782 0.740784 O\n0.702975 0.672782 0.740784 O\n0.797048 0.825553 0.577058 O\n0.202952 0.825553 0.577058 O\n0.798492 0.827949 0.242364 O\n0.201508 0.827949 0.242364 O\n0.800196 0.828503 0.909753 O\n0.199804 0.828503 0.909753 O\n0.000000 0.883471 0.090257 O\n0.000000 0.880445 0.425372 O\n0.000000 0.884320 0.755843 O\n0.500000 0.943526 0.785986 O\n0.500000 0.944590 0.114160 O\n0.500000 0.947422 0.450700 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.5088151255123856,
"density_atomic": 0.08366147019659853,
"volume": 860.6112208021817,
"volume_molar": 7.198224876814137,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -564.21013928,
"energy_per_atom": -7.836251934444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.98613928,
"band_gap": 0.0226999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 52.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.867000Z",
"spacegroup": 6
}
]
}