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{
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"results": [
{
"id": "mp-1254678",
"created_at": "2022-09-04T14:48:06.982296Z",
"structure_string": "Zn6 Si8 Sb4 O28\n1.0\n4.193868 8.410908 0.000000\n-4.193868 8.410908 0.000000\n0.000000 5.912606 8.813067\nZn Si Sb O\n6 8 4 28\ndirect\n0.014622 0.309784 0.108303 Zn\n0.690216 0.985378 0.391697 Zn\n0.309784 0.014622 0.608303 Zn\n0.419500 0.580500 0.750000 Zn\n0.985378 0.690216 0.891697 Zn\n0.580500 0.419500 0.250000 Zn\n0.522497 0.088956 0.712498 Si\n0.088956 0.522497 0.212498 Si\n0.491656 0.266762 0.113362 Si\n0.266762 0.491656 0.613362 Si\n0.911044 0.477503 0.787502 Si\n0.508344 0.733238 0.886638 Si\n0.733238 0.508344 0.386638 Si\n0.477503 0.911044 0.287502 Si\n0.796607 0.203393 0.750000 Sb\n0.203393 0.796607 0.250000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.797516 0.342496 0.317115 O\n0.936571 0.897983 0.399234 O\n0.493229 0.613412 0.063364 O\n0.897983 0.936571 0.899234 O\n0.270343 0.943089 0.321425 O\n0.069198 0.515266 0.631215 O\n0.613412 0.493229 0.563364 O\n0.056911 0.729657 0.178575 O\n0.930802 0.484734 0.368785 O\n0.633285 0.704398 0.262152 O\n0.063429 0.102017 0.600766 O\n0.729657 0.056911 0.678575 O\n0.484734 0.930802 0.868785 O\n0.342496 0.797516 0.817115 O\n0.704398 0.633285 0.762152 O\n0.943089 0.270343 0.821425 O\n0.923272 0.499779 0.924563 O\n0.366715 0.295602 0.737848 O\n0.500221 0.076728 0.575437 O\n0.295602 0.366715 0.237848 O\n0.515266 0.069198 0.131215 O\n0.102017 0.063429 0.100766 O\n0.499779 0.923272 0.424563 O\n0.506771 0.386588 0.936636 O\n0.076728 0.500221 0.075437 O\n0.386588 0.506771 0.436636 O\n0.657504 0.202484 0.182885 O\n0.202484 0.657504 0.682885 O\n",
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"elements": [
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"Sb",
"O"
],
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"volume": 621.7484441873303,
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"formula_full": "Zn6 Si8 Sb4 O28",
"formula_reduced": "Zn3Si4(SbO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -315.92098177,
"energy_per_atom": -6.867847429782609,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.583000Z",
"spacegroup": 15
},
{
"id": "mp-571071",
"created_at": "2022-09-04T14:48:06.986285Z",
"structure_string": "Ho1 Si2 Rh3\n1.0\n2.757884 -4.776795 0.000000\n2.757884 4.776795 0.000000\n0.000000 0.000000 3.684192\nHo Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Si",
"Rh"
],
"chemical_system": "Ho-Rh-Si",
"density": 9.063392941184997,
"density_atomic": 0.06181108978992269,
"volume": 97.06995978217171,
"volume_molar": 9.742816022929617,
"formula_full": "Ho1 Si2 Rh3",
"formula_reduced": "HoSi2Rh3",
"formula_anonymous": "AB2C3",
"energy": -43.62340861,
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"energy_uncorrected": -43.62340861,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.177000Z",
"spacegroup": 191
},
{
"id": "mp-772930",
"created_at": "2022-09-04T14:48:06.992799Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.662556 0.000000 0.000000\n0.091987 8.855228 0.000000\n0.082161 0.294250 10.310274\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.756727 0.918274 0.119028 Na\n0.754377 0.918395 0.619963 Na\n0.000451 0.739512 0.374476 Na\n0.499956 0.739946 0.375360 Na\n0.499198 0.740452 0.873550 Na\n0.496692 0.258625 0.124459 Na\n0.497125 0.261665 0.622321 Na\n0.003880 0.260603 0.626070 Na\n0.983981 0.724429 0.881515 Li\n0.014585 0.271170 0.123488 Li\n0.241361 0.093074 0.373507 Li\n0.236012 0.089102 0.875109 Li\n0.249620 0.649232 0.107081 Fe\n0.247427 0.648089 0.609845 Fe\n0.752491 0.351646 0.387942 Fe\n0.752401 0.348876 0.891178 Fe\n0.755930 0.583027 0.145881 P\n0.753535 0.588318 0.649149 P\n0.247241 0.404634 0.349463 P\n0.244992 0.410998 0.854183 P\n0.240896 0.954043 0.135221 C\n0.247458 0.946713 0.640214 C\n0.753629 0.060259 0.361900 C\n0.759606 0.052632 0.866307 C\n0.746720 0.915229 0.353770 O\n0.773647 0.906889 0.860411 O\n0.250818 0.911207 0.015449 O\n0.248461 0.907311 0.518669 O\n0.247063 0.851607 0.229247 O\n0.240097 0.843150 0.732286 O\n0.935197 0.684483 0.100494 O\n0.561944 0.670848 0.103637 O\n0.936075 0.684137 0.601933 O\n0.562251 0.683447 0.612791 O\n0.753873 0.565657 0.297172 O\n0.252426 0.559421 0.415640 O\n0.764000 0.567798 0.800280 O\n0.228427 0.568754 0.915293 O\n0.770559 0.424568 0.087082 O\n0.232360 0.429840 0.199133 O\n0.750187 0.432635 0.585549 O\n0.242442 0.433734 0.703780 O\n0.437304 0.307025 0.382022 O\n0.069019 0.304846 0.397886 O\n0.439246 0.322748 0.893977 O\n0.070322 0.303992 0.899165 O\n0.762608 0.146815 0.258404 O\n0.754945 0.137193 0.760689 O\n0.751624 0.122581 0.475395 O\n0.749536 0.118519 0.977257 O\n0.225499 0.094959 0.164102 O\n0.253776 0.086892 0.671279 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8799424885942027,
"density_atomic": 0.08548551188699255,
"volume": 608.2902102609074,
"volume_molar": 7.044633209848425,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.31968541,
"energy_per_atom": -7.0830708732692305,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -340.05968541,
"band_gap": 3.6665,
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"is_magnetic": true,
"total_magnetization": 16.0028208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.679000Z",
"spacegroup": 1
},
{
"id": "mp-1224874",
"created_at": "2022-09-04T14:48:07.033710Z",
"structure_string": "Gd2 Si3\n1.0\n1.990569 -3.447767 0.000000\n1.990569 3.447767 0.000000\n0.000000 0.000000 8.000023\nGd Si\n2 3\ndirect\n0.000000 0.000000 0.242659 Gd\n0.000000 0.000000 0.757341 Gd\n0.333333 0.666667 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.666667 0.333333 0.500000 Si\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Gd",
"Si"
],
"chemical_system": "Gd-Si",
"density": 6.030044217386869,
"density_atomic": 0.04553377196193294,
"volume": 109.80860544960103,
"volume_molar": 13.225657573536012,
"formula_full": "Gd2 Si3",
"formula_reduced": "Gd2Si3",
"formula_anonymous": "A2B3",
"energy": -46.50147886,
"energy_per_atom": -9.300295772,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.416000Z",
"spacegroup": 187
},
{
"id": "mp-1046817",
"created_at": "2022-09-04T14:48:06.996653Z",
"structure_string": "Ca8 Ni10 Te6 O36\n1.0\n4.467554 7.982934 0.000000\n-4.467554 7.982934 0.000000\n0.000000 0.659992 10.493594\nCa Ni Te O\n8 10 6 36\ndirect\n0.322714 0.039245 0.092300 Ca\n0.344529 0.661964 0.917504 Ca\n0.960755 0.677286 0.407700 Ca\n0.338036 0.655471 0.582496 Ca\n0.661964 0.344529 0.417504 Ca\n0.039245 0.322714 0.592300 Ca\n0.677286 0.960755 0.907700 Ca\n0.655471 0.338036 0.082496 Ca\n0.318770 0.995378 0.731798 Ni\n0.995378 0.318770 0.231798 Ni\n0.136731 0.521622 0.060542 Ni\n0.521622 0.136731 0.560542 Ni\n0.478378 0.863269 0.439458 Ni\n0.828868 0.171132 0.750000 Ni\n0.171132 0.828868 0.250000 Ni\n0.863269 0.478378 0.939458 Ni\n0.681230 0.004622 0.268202 Ni\n0.004622 0.681230 0.768202 Ni\n0.681883 0.661029 0.683602 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.661029 0.681883 0.183602 Te\n0.318117 0.338971 0.316398 Te\n0.338971 0.318117 0.816398 Te\n0.902664 0.611182 0.608404 O\n0.223396 0.963716 0.559954 O\n0.430613 0.789687 0.268445 O\n0.915927 0.953923 0.163797 O\n0.036284 0.776604 0.940046 O\n0.046077 0.084073 0.336203 O\n0.602394 0.608521 0.032677 O\n0.866070 0.226090 0.568129 O\n0.133930 0.773910 0.431871 O\n0.231170 0.288073 0.168902 O\n0.455340 0.735409 0.759023 O\n0.768830 0.711927 0.831098 O\n0.776604 0.036284 0.440046 O\n0.557029 0.900653 0.614421 O\n0.264591 0.544660 0.740977 O\n0.397606 0.391479 0.967323 O\n0.544660 0.264591 0.240977 O\n0.099347 0.442971 0.885579 O\n0.210313 0.569387 0.231555 O\n0.735409 0.455340 0.259023 O\n0.611182 0.902664 0.108404 O\n0.442971 0.099347 0.385579 O\n0.773910 0.133930 0.931871 O\n0.608521 0.602394 0.532677 O\n0.569387 0.210313 0.731555 O\n0.953923 0.915927 0.663797 O\n0.288073 0.231170 0.668902 O\n0.391479 0.397606 0.467323 O\n0.963716 0.223396 0.059954 O\n0.900653 0.557029 0.114421 O\n0.097336 0.388818 0.391596 O\n0.084073 0.046077 0.836203 O\n0.226090 0.866070 0.068129 O\n0.711927 0.768830 0.331098 O\n0.789687 0.430613 0.768445 O\n0.388818 0.097336 0.891596 O\n",
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"elements": [
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"Ni",
"Te",
"O"
],
"chemical_system": "Ca-Ni-O-Te",
"density": 4.989744286338223,
"density_atomic": 0.08016128090529004,
"volume": 748.4910336062313,
"volume_molar": 7.512530603291026,
"formula_full": "Ca8 Ni10 Te6 O36",
"formula_reduced": "Ca4Ni5(TeO6)3",
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"energy": -387.45831982,
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"updated_at": "2021-11-28T01:38:29.416000Z",
"spacegroup": 15
},
{
"id": "mp-862722",
"created_at": "2022-09-04T14:48:07.014327Z",
"structure_string": "Li1 Ho1 Au2\n1.0\n0.000000 3.428792 3.428792\n3.428792 0.000000 3.428792\n3.428792 3.428792 0.000000\nLi Ho Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
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"volume": 80.62197203292754,
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"formula_full": "Li1 Ho1 Au2",
"formula_reduced": "LiHoAu2",
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"spacegroup": 225
},
{
"id": "mp-1225937",
"created_at": "2022-09-04T14:48:07.016304Z",
"structure_string": "Cs2 Fe2 Ni2 F12\n1.0\n-3.689753 3.744191 5.243467\n3.689753 -3.744191 5.243467\n3.689753 3.744191 -5.243467\nCs Fe Ni F\n2 2 2 12\ndirect\n0.871093 0.621093 0.250000 Cs\n0.128907 0.378907 0.750000 Cs\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.816160 0.066160 0.750000 F\n0.426066 0.676066 0.750000 F\n0.825134 0.688946 0.757719 F\n0.431226 0.067414 0.742281 F\n0.825134 0.067414 0.136188 F\n0.431226 0.688946 0.363812 F\n0.183840 0.933840 0.250000 F\n0.573934 0.323934 0.250000 F\n0.174866 0.311054 0.242281 F\n0.568774 0.932586 0.257719 F\n0.174866 0.932586 0.863812 F\n0.568774 0.311054 0.636188 F\n",
"nsites": 18,
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"elements": [
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"Ni",
"F"
],
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"volume": 289.7569222334609,
"volume_molar": 9.694205399301529,
"formula_full": "Cs2 Fe2 Ni2 F12",
"formula_reduced": "CsFeNiF6",
"formula_anonymous": "ABCD6",
"energy": -101.47088024,
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"spacegroup": 74
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{
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"formula_full": "K12 Cu4 N20 O60",
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},
{
"id": "mp-558631",
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"structure_string": "Mn6 P4 O16\n1.0\n6.777374 0.000000 0.000000\n0.000000 5.316205 0.000000\n0.000000 4.510284 9.060741\nMn P O\n6 4 16\ndirect\n0.656400 0.784807 0.127657 Mn\n0.343600 0.215193 0.872343 Mn\n0.843600 0.784807 0.627657 Mn\n0.500000 0.500000 0.500000 Mn\n0.156400 0.215193 0.372343 Mn\n0.000000 0.500000 0.000000 Mn\n0.833446 0.156402 0.807467 P\n0.666554 0.156402 0.307467 P\n0.166554 0.843598 0.192533 P\n0.333446 0.843598 0.692533 P\n0.872697 0.859170 0.817068 O\n0.627303 0.859170 0.317068 O\n0.486461 0.264095 0.362989 O\n0.290933 0.631210 0.855144 O\n0.709067 0.368790 0.144856 O\n0.343367 0.870088 0.088720 O\n0.127303 0.140830 0.182932 O\n0.372697 0.140830 0.682932 O\n0.656633 0.129912 0.911280 O\n0.209067 0.631210 0.355144 O\n0.790933 0.368790 0.644856 O\n0.513539 0.735905 0.637011 O\n0.013539 0.264095 0.862989 O\n0.986461 0.735905 0.137011 O\n0.843367 0.129912 0.411280 O\n0.156633 0.870088 0.588720 O\n",
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{
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"structure_string": "Rb2 Ti1 Ag1 F6\n1.0\n0.000000 4.450885 4.450885\n4.450885 0.000000 4.450885\n4.450885 4.450885 0.000000\nRb Ti Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ag\n0.223982 0.223982 0.776018 F\n0.223982 0.776018 0.776018 F\n0.776018 0.776018 0.223982 F\n0.223982 0.776018 0.223982 F\n0.776018 0.223982 0.776018 F\n0.776018 0.223982 0.223982 F\n",
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{
"id": "mp-1174830",
"created_at": "2022-09-04T14:48:07.032330Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.997531 0.000000 0.000000\n1.485105 6.287465 0.000000\n0.669298 1.745274 9.738119\nLi Mn Co O\n6 3 1 10\ndirect\n0.886476 0.205364 0.692528 Li\n0.106164 0.802215 0.300942 Li\n0.485451 0.012677 0.498351 Li\n0.707968 0.582960 0.102596 Li\n0.315578 0.393580 0.911721 Li\n0.381705 0.211839 0.193152 Li\n0.002883 0.006603 0.007466 Mn\n0.197568 0.599046 0.595902 Mn\n0.615466 0.794346 0.803654 Mn\n0.790744 0.391972 0.389048 Co\n0.490609 0.076639 0.868003 O\n0.635656 0.677043 0.449704 O\n0.030209 0.885152 0.654144 O\n0.225638 0.494952 0.263257 O\n0.853700 0.281398 0.044701 O\n0.360347 0.315937 0.545530 O\n0.521712 0.913842 0.130600 O\n0.941517 0.126554 0.358983 O\n0.180129 0.715603 0.946713 O\n0.770479 0.512279 0.743006 O\n",
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{
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"structure_string": "La1 Sb1\n1.0\n0.000000 3.279540 3.279540\n3.279540 0.000000 3.279540\n3.279540 3.279540 0.000000\nLa Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n",
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}