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{
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"results": [
{
"id": "mp-1062228",
"created_at": "2022-09-04T14:44:26.039904Z",
"structure_string": "Ca1 O2\n1.0\n1.846492 -3.198217 0.000000\n1.846492 3.198217 0.000000\n0.000000 0.000000 3.552405\nCa O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.715817 O\n0.333333 0.666667 0.284183 O\n",
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{
"id": "mp-1043039",
"created_at": "2022-09-04T14:44:26.047119Z",
"structure_string": "Sr4 Y2 Mn2 Cu4 O14\n1.0\n5.298276 0.001711 -1.222736\n-0.283135 5.290552 -1.234568\n0.067386 0.088621 12.384714\nSr Y Mn Cu O\n4 2 2 4 14\ndirect\n0.330738 0.343579 0.701212 Sr\n0.629562 0.657288 0.298547 Sr\n0.830889 0.858412 0.701071 Sr\n0.129519 0.142130 0.298568 Sr\n0.983041 0.000472 0.999772 Y\n0.483120 0.500508 0.999799 Y\n0.274289 0.685152 0.500118 Mn\n0.774462 0.316275 0.499821 Mn\n0.912233 0.430670 0.858890 Cu\n0.053228 0.570252 0.140337 Cu\n0.412458 0.929484 0.859237 Cu\n0.553313 0.071669 0.140659 Cu\n0.132222 0.340266 0.499733 O\n0.632447 0.660509 0.499755 O\n0.177709 0.195733 0.875378 O\n0.302888 0.805846 0.124586 O\n0.678215 0.180810 0.875210 O\n0.802988 0.820355 0.124498 O\n0.663212 0.680318 0.875068 O\n0.788060 0.320567 0.124796 O\n0.162983 0.695285 0.875068 O\n0.287970 0.306640 0.124401 O\n0.302797 0.838126 0.655366 O\n0.648016 0.163231 0.344596 O\n0.803871 0.319688 0.655303 O\n0.148122 0.683167 0.345090 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Sr4 Y2 Mn2 Cu4 O14",
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"updated_at": "2021-11-28T01:36:41.352000Z",
"spacegroup": 46
},
{
"id": "mp-1095877",
"created_at": "2022-09-04T14:44:26.048382Z",
"structure_string": "Ta1 Fe2 Ge1\n1.0\n-7.809289 0.000000 -4.508694\n-7.825082 -0.005712 4.536050\n-5.208764 7.394352 0.004455\nTa Fe Ge\n1 2 1\ndirect\n0.500000 0.000000 0.000000 Ta\n0.740288 0.000000 0.000000 Fe\n0.259712 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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"volume": 522.9462756660911,
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"formula_full": "Ta1 Fe2 Ge1",
"formula_reduced": "TaFe2Ge",
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"energy": -21.06573111,
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"updated_at": "2021-11-28T01:36:24.311000Z",
"spacegroup": 71
},
{
"id": "mp-1246722",
"created_at": "2022-09-04T14:44:26.076612Z",
"structure_string": "Mn12 Cr32 N36\n1.0\n6.360389 0.000000 0.387466\n0.000000 7.686188 0.000000\n-3.505493 0.000000 15.938254\nMn Cr N\n12 32 36\ndirect\n0.535659 0.094759 0.748426 Mn\n0.464341 0.594759 0.751574 Mn\n0.464341 0.905241 0.251574 Mn\n0.535659 0.405241 0.248426 Mn\n0.824093 0.835226 0.529552 Mn\n0.175907 0.335226 0.970448 Mn\n0.175907 0.164774 0.470448 Mn\n0.824093 0.664774 0.029552 Mn\n0.848355 0.405506 0.532157 Mn\n0.151645 0.905506 0.967843 Mn\n0.151645 0.594494 0.467843 Mn\n0.848355 0.094494 0.032157 Mn\n0.566063 0.865190 0.095334 Cr\n0.433937 0.365190 0.404666 Cr\n0.433937 0.134810 0.904666 Cr\n0.566063 0.634810 0.595334 Cr\n0.540379 0.125928 0.576481 Cr\n0.459621 0.625928 0.923519 Cr\n0.459621 0.874072 0.423519 Cr\n0.540379 0.374072 0.076481 Cr\n0.839845 0.860372 0.729449 Cr\n0.160155 0.360372 0.770551 Cr\n0.160155 0.139628 0.270551 Cr\n0.839845 0.639628 0.229449 Cr\n0.745621 0.342223 0.682485 Cr\n0.254379 0.842223 0.817515 Cr\n0.254379 0.657777 0.317515 Cr\n0.745621 0.157777 0.182485 Cr\n0.691929 0.367146 0.873985 Cr\n0.308071 0.867146 0.626015 Cr\n0.308071 0.632854 0.126015 Cr\n0.691929 0.132854 0.373985 Cr\n0.944371 0.110634 0.837773 Cr\n0.055629 0.610634 0.662227 Cr\n0.055629 0.889366 0.162227 Cr\n0.944371 0.389366 0.337773 Cr\n0.037199 0.102582 0.661903 Cr\n0.962801 0.602582 0.838097 Cr\n0.962801 0.897418 0.338097 Cr\n0.037199 0.397418 0.161903 Cr\n0.284841 0.367057 0.598519 Cr\n0.715159 0.867057 0.901481 Cr\n0.715159 0.632943 0.401481 Cr\n0.284841 0.132943 0.098519 Cr\n0.585130 0.381305 0.575434 N\n0.414870 0.881305 0.924566 N\n0.414870 0.618695 0.424565 N\n0.585130 0.118695 0.075435 N\n0.432158 0.271585 0.807728 N\n0.567842 0.771585 0.692272 N\n0.567842 0.728415 0.192272 N\n0.432158 0.228415 0.307728 N\n0.743184 0.119996 0.917672 N\n0.256816 0.619996 0.582328 N\n0.256816 0.880004 0.082328 N\n0.743184 0.380004 0.417672 N\n0.535566 0.870508 0.547010 N\n0.464434 0.370508 0.952990 N\n0.464434 0.129492 0.452990 N\n0.535566 0.629492 0.047010 N\n0.742062 0.090465 0.677924 N\n0.257938 0.590465 0.822076 N\n0.257938 0.909535 0.322076 N\n0.742062 0.409535 0.177924 N\n0.028997 0.358655 0.655540 N\n0.971003 0.858655 0.844460 N\n0.971003 0.641345 0.344460 N\n0.028997 0.141345 0.155540 N\n0.009876 0.346689 0.865868 N\n0.990124 0.846689 0.634132 N\n0.990124 0.653311 0.134132 N\n0.009876 0.153311 0.365868 N\n0.243208 0.106497 0.582804 N\n0.756792 0.606497 0.917196 N\n0.756792 0.893503 0.417196 N\n0.243208 0.393503 0.082804 N\n0.275319 0.987556 0.728541 N\n0.724681 0.487556 0.771459 N\n0.724681 0.012444 0.271459 N\n0.275319 0.512444 0.228541 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Cr",
"N"
],
"chemical_system": "Cr-Mn-N",
"density": 5.945884728229467,
"density_atomic": 0.10131512339792377,
"volume": 789.6155807439842,
"volume_molar": 5.943970216911774,
"formula_full": "Mn12 Cr32 N36",
"formula_reduced": "Mn3Cr8N9",
"formula_anonymous": "A3B8C9",
"energy": -750.6615656500001,
"energy_per_atom": -9.383269570625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:34.032000Z",
"spacegroup": 14
},
{
"id": "mp-34501",
"created_at": "2022-09-04T14:44:26.079929Z",
"structure_string": "Fe4 Co2 O8\n1.0\n-2.981321 2.988761 4.207365\n2.981321 -2.988761 4.207365\n2.981321 2.988761 -4.207365\nFe Co O\n4 2 8\ndirect\n0.622530 0.872530 0.750000 Fe\n0.377470 0.127470 0.250000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.231277 0.253788 0.522511 O\n0.789836 0.255946 0.533889 O\n0.231277 0.708766 0.977489 O\n0.222057 0.255946 0.966111 O\n0.777943 0.744054 0.033889 O\n0.768723 0.291234 0.022511 O\n0.210164 0.744054 0.466111 O\n0.768723 0.746212 0.477489 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 5.196075911964073,
"density_atomic": 0.093359373309662,
"volume": 149.95816171091525,
"volume_molar": 6.450493985242671,
"formula_full": "Fe4 Co2 O8",
"formula_reduced": "Fe2CoO4",
"formula_anonymous": "AB2C4",
"energy": -108.55900776,
"energy_per_atom": -7.75421484,
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"updated_at": "2021-11-28T01:36:39.643000Z",
"spacegroup": 74
},
{
"id": "mp-17638",
"created_at": "2022-09-04T14:44:26.083243Z",
"structure_string": "Rb12 Sb4 Se16\n1.0\n10.036215 0.000000 0.000000\n0.000000 10.633039 0.000000\n0.000000 0.000000 11.702074\nRb Sb Se\n12 4 16\ndirect\n0.929540 0.302553 0.954789 Rb\n0.429540 0.197447 0.954789 Rb\n0.570460 0.802553 0.454789 Rb\n0.070460 0.697447 0.045211 Rb\n0.139253 0.923505 0.750000 Rb\n0.639253 0.576495 0.750000 Rb\n0.360747 0.423505 0.250000 Rb\n0.860747 0.076495 0.250000 Rb\n0.070460 0.697447 0.454789 Rb\n0.429540 0.197447 0.545211 Rb\n0.570460 0.802553 0.045211 Rb\n0.929540 0.302553 0.545211 Rb\n0.773775 0.520393 0.250000 Sb\n0.273775 0.979607 0.250000 Sb\n0.726225 0.020393 0.750000 Sb\n0.226225 0.479607 0.750000 Sb\n0.642890 0.471375 0.071475 Se\n0.142890 0.028625 0.428525 Se\n0.857110 0.971375 0.928525 Se\n0.357110 0.528625 0.571475 Se\n0.357110 0.528625 0.928525 Se\n0.857110 0.971375 0.571475 Se\n0.142890 0.028625 0.071475 Se\n0.642890 0.471375 0.428525 Se\n0.008584 0.599752 0.750000 Se\n0.508584 0.900248 0.750000 Se\n0.491416 0.099752 0.250000 Se\n0.991416 0.400248 0.250000 Se\n0.174994 0.247914 0.750000 Se\n0.825006 0.752086 0.250000 Se\n0.325006 0.747914 0.250000 Se\n0.674994 0.252086 0.750000 Se\n",
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"volume": 1248.7922743118668,
"volume_molar": 23.501258924708107,
"formula_full": "Rb12 Sb4 Se16",
"formula_reduced": "Rb3SbSe4",
"formula_anonymous": "AB3C4",
"energy": -119.36821109,
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"updated_at": "2021-11-28T01:36:37.888000Z",
"spacegroup": 62
},
{
"id": "mp-13274",
"created_at": "2022-09-04T14:44:29.577182Z",
"structure_string": "Na4 C1 O4\n1.0\n2.656141 4.587660 0.000000\n-2.656141 4.587660 0.000000\n0.000000 2.458828 4.875693\nNa C O\n4 1 4\ndirect\n0.746869 0.935021 0.533030 Na\n0.064979 0.253131 0.466970 Na\n0.488463 0.776623 0.113096 Na\n0.223377 0.511537 0.886904 Na\n0.775158 0.224842 0.000000 C\n0.843331 0.990432 0.888554 O\n0.009568 0.156669 0.111446 O\n0.729792 0.499076 0.787132 O\n0.500924 0.270208 0.212868 O\n",
"nsites": 9,
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],
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"density": 2.347282389186243,
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"volume": 118.82523930952759,
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"formula_full": "Na4 C1 O4",
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"energy": -49.91456337,
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"spacegroup": 5
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{
"id": "mp-22250",
"created_at": "2022-09-04T14:44:26.042229Z",
"structure_string": "Mg4 Si2 B4 Ir10\n1.0\n9.418885 0.000000 0.000000\n0.000000 9.418885 0.000000\n0.000000 0.000000 2.914881\nMg Si B Ir\n4 2 4 10\ndirect\n0.675252 0.824748 0.000000 Mg\n0.824748 0.324748 0.000000 Mg\n0.175252 0.675252 0.000000 Mg\n0.324748 0.175252 0.000000 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.374297 0.874297 0.000000 B\n0.125703 0.374297 0.000000 B\n0.874297 0.625703 0.000000 B\n0.625703 0.125703 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.571800 0.290574 0.500000 Ir\n0.709426 0.571800 0.500000 Ir\n0.290574 0.428200 0.500000 Ir\n0.209426 0.928200 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.071800 0.209426 0.500000 Ir\n0.790574 0.071800 0.500000 Ir\n0.928200 0.790574 0.500000 Ir\n0.428200 0.709426 0.500000 Ir\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"B",
"Ir"
],
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"density": 13.605680503484239,
"density_atomic": 0.07734107023146052,
"volume": 258.5948182530383,
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"formula_full": "Mg4 Si2 B4 Ir10",
"formula_reduced": "Mg2SiB2Ir5",
"formula_anonymous": "AB2C2D5",
"energy": -144.46637807,
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"updated_at": "2021-11-28T01:36:41.202000Z",
"spacegroup": 127
},
{
"id": "mp-756536",
"created_at": "2022-09-04T14:44:25.949122Z",
"structure_string": "Li4 Ti6 Mn2 O16\n1.0\n-2.988194 1.725310 4.879865\n2.988273 -5.175971 0.000064\n9.323683 5.383163 0.146646\nLi Ti Mn O\n4 6 2 16\ndirect\n0.116609 0.058248 0.174852 Li\n0.116510 0.558283 0.674862 Li\n0.883467 0.441687 0.325173 Li\n0.883382 0.941722 0.825204 Li\n0.500145 0.000246 0.499872 Ti\n0.499880 0.499793 0.999837 Ti\n0.499993 0.500149 0.500107 Ti\n0.500409 0.000097 0.000134 Ti\n0.000159 0.999840 0.500068 Ti\n0.000287 0.500202 0.000063 Ti\n0.500197 0.750080 0.250067 Mn\n0.499919 0.249956 0.750012 Mn\n0.263115 0.131517 0.394708 O\n0.263080 0.631520 0.894690 O\n0.736764 0.368353 0.105274 O\n0.736792 0.868358 0.605282 O\n0.708717 0.354340 0.604265 O\n0.708782 0.854458 0.104235 O\n0.249788 0.895510 0.604272 O\n0.249796 0.395488 0.104248 O\n0.249787 0.354407 0.604238 O\n0.249835 0.854287 0.104270 O\n0.749956 0.145595 0.895664 O\n0.750173 0.645614 0.395759 O\n0.750047 0.604518 0.895708 O\n0.750014 0.104470 0.395706 O\n0.291145 0.145649 0.895722 O\n0.291250 0.645613 0.395707 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"O"
],
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"density_atomic": 0.08874482204348139,
"volume": 315.5113656803676,
"volume_molar": 6.785906626810738,
"formula_full": "Li4 Ti6 Mn2 O16",
"formula_reduced": "Li2Ti3MnO8",
"formula_anonymous": "AB2C3D8",
"energy": -237.77497461,
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"updated_at": "2021-11-28T01:36:27.271000Z",
"spacegroup": 166
},
{
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{
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{
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"structure_string": "Li9 Mn7 O16\n1.0\n2.896849 9.839599 0.000000\n-2.896849 9.839599 0.000000\n0.000000 0.628222 5.217558\nLi Mn O\n9 7 16\ndirect\n0.259552 0.740448 0.500000 Li\n0.620355 0.620355 0.251848 Li\n0.000000 0.500000 0.000000 Li\n0.379645 0.379645 0.748152 Li\n0.740448 0.259552 0.500000 Li\n0.123721 0.123721 0.242014 Li\n0.500000 0.000000 0.000000 Li\n0.876279 0.876279 0.757986 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.624649 0.132261 0.233739 Mn\n0.375351 0.867739 0.766261 Mn\n0.749843 0.749843 0.499354 Mn\n0.132261 0.624649 0.233739 Mn\n0.867739 0.375351 0.766261 Mn\n0.250157 0.250157 0.500646 Mn\n0.176224 0.705241 0.883706 O\n0.569834 0.569834 0.630038 O\n0.944313 0.439960 0.388581 O\n0.318661 0.318661 0.126762 O\n0.705241 0.176224 0.883706 O\n0.059687 0.059687 0.667413 O\n0.439960 0.944313 0.388581 O\n0.819781 0.819781 0.134617 O\n0.294759 0.823776 0.116294 O\n0.681339 0.681339 0.873238 O\n0.055687 0.560040 0.611419 O\n0.430166 0.430166 0.369962 O\n0.823776 0.294759 0.116294 O\n0.180219 0.180219 0.865383 O\n0.560040 0.055687 0.611419 O\n0.940313 0.940313 0.332587 O\n",
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]
}