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{
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"results": [
{
"id": "mp-18290",
"created_at": "2022-09-04T14:48:02.216519Z",
"structure_string": "Sr12 Ga10 N2\n1.0\n13.726656 -3.802880 0.000000\n13.726656 3.802880 0.000000\n12.673093 0.000000 6.501976\nSr Ga N\n12 10 2\ndirect\n0.784677 0.241950 0.365355 Sr\n0.241950 0.365355 0.784677 Sr\n0.365355 0.784677 0.241950 Sr\n0.715323 0.134645 0.258050 Sr\n0.134645 0.258050 0.715323 Sr\n0.258050 0.715323 0.134645 Sr\n0.215323 0.758050 0.634645 Sr\n0.758050 0.634645 0.215323 Sr\n0.634645 0.215323 0.758050 Sr\n0.284677 0.865355 0.741950 Sr\n0.865355 0.741950 0.284677 Sr\n0.741950 0.284677 0.865355 Sr\n0.250000 0.458721 0.041279 Ga\n0.194349 0.194349 0.194349 Ga\n0.694349 0.694349 0.694349 Ga\n0.305651 0.305651 0.305651 Ga\n0.805651 0.805651 0.805651 Ga\n0.458721 0.041279 0.250000 Ga\n0.041279 0.250000 0.458721 Ga\n0.750000 0.541279 0.958721 Ga\n0.541279 0.958721 0.750000 Ga\n0.958721 0.750000 0.541279 Ga\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 24,
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"elements": [
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],
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"volume": 678.8170300632897,
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"formula_full": "Sr12 Ga10 N2",
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"formula_anonymous": "AB5C6",
"energy": -79.76213249999999,
"energy_per_atom": -3.3234221875,
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"updated_at": "2021-11-28T01:38:13.247000Z",
"spacegroup": 167
},
{
"id": "mp-1224828",
"created_at": "2022-09-04T14:48:02.294958Z",
"structure_string": "Gd1 Ti1 Fe9 Si2\n1.0\n0.000000 0.000000 4.806492\n-4.114655 4.123160 2.403247\n-4.177036 -4.185026 -2.403247\nGd Ti Fe Si\n1 1 9 2\ndirect\n0.000866 0.003280 0.005013 Gd\n0.996366 0.630671 0.623402 Ti\n0.712336 0.787383 0.212055 Fe\n0.283075 0.217613 0.783764 Fe\n0.500644 0.774321 0.775608 Fe\n0.501822 0.225210 0.228855 Fe\n0.496878 0.004049 0.501437 Fe\n0.000510 0.004049 0.501437 Fe\n0.644084 0.361505 0.649673 Fe\n0.358317 0.640038 0.356673 Fe\n0.995582 0.357472 0.348635 Fe\n0.506052 0.497204 0.006724 Si\n0.003468 0.497204 0.006724 Si\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Gd",
"Ti",
"Fe",
"Si"
],
"chemical_system": "Fe-Gd-Si-Ti",
"density": 7.662286916497907,
"density_atomic": 0.07852720404792791,
"volume": 165.54772524519836,
"volume_molar": 7.668859260956847,
"formula_full": "Gd1 Ti1 Fe9 Si2",
"formula_reduced": "GdTiFe9Si2",
"formula_anonymous": "ABC2D9",
"energy": -111.84815266,
"energy_per_atom": -8.603704050769231,
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"energy_uncorrected": -111.99015266,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 22.1222527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.513000Z",
"spacegroup": 8
},
{
"id": "mp-1094396",
"created_at": "2022-09-04T14:48:02.406424Z",
"structure_string": "Mg6 Ti2\n1.0\n4.955303 0.000000 0.000000\n0.000000 5.483768 0.000000\n0.000000 0.000000 6.200814\nMg Ti\n6 2\ndirect\n0.000000 0.668452 0.247394 Mg\n0.000000 0.165098 0.500000 Mg\n0.000000 0.668452 0.752606 Mg\n0.500000 0.834902 0.000000 Mg\n0.500000 0.331548 0.252606 Mg\n0.500000 0.331548 0.747394 Mg\n0.000000 0.155456 0.000000 Ti\n0.500000 0.844544 0.500000 Ti\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.380582941186634,
"density_atomic": 0.04747795389258333,
"volume": 168.4992579524305,
"volume_molar": 12.684078116813572,
"formula_full": "Mg6 Ti2",
"formula_reduced": "Mg3Ti",
"formula_anonymous": "AB3",
"energy": -23.69353389,
"energy_per_atom": -2.96169173625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -23.69353389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2616418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.480000Z",
"spacegroup": 59
},
{
"id": "mp-1205782",
"created_at": "2022-09-04T14:48:02.518829Z",
"structure_string": "Sm3 Ag4 Ge4\n1.0\n4.421486 0.000000 0.000000\n0.000000 7.193495 0.000000\n-2.210742 -3.596748 7.346072\nSm Ag Ge\n3 4 4\ndirect\n0.872590 0.372590 0.745181 Sm\n0.127410 0.627410 0.254819 Sm\n0.000000 0.000000 0.000000 Sm\n0.331171 0.636185 0.662342 Ag\n0.668829 0.363815 0.337658 Ag\n0.331171 0.026158 0.662342 Ag\n0.668829 0.973842 0.337658 Ag\n0.216549 0.216549 0.433099 Ge\n0.783451 0.783451 0.566901 Ge\n0.500000 0.682353 0.000000 Ge\n0.500000 0.317647 0.000000 Ge\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"Ge"
],
"chemical_system": "Ag-Ge-Sm",
"density": 8.33730117243918,
"density_atomic": 0.04707922491334337,
"volume": 233.64870641450045,
"volume_molar": 12.791503622000333,
"formula_full": "Sm3 Ag4 Ge4",
"formula_reduced": "Sm3(AgGe)4",
"formula_anonymous": "A3B4C4",
"energy": -50.02254957,
"energy_per_atom": -4.547504506363636,
"energy_above_hull": null,
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"energy_uncorrected": -50.02254957,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:17.867000Z",
"spacegroup": 71
},
{
"id": "mp-1196745",
"created_at": "2022-09-04T14:48:02.823454Z",
"structure_string": "Sr16 As16 O56\n1.0\n7.248858 0.000000 0.000000\n0.000000 7.248858 0.000000\n0.000000 0.000000 26.119487\nSr As O\n16 16 56\ndirect\n0.227356 0.732987 0.676675 Sr\n0.772644 0.267013 0.176675 Sr\n0.732987 0.772644 0.926675 Sr\n0.267013 0.227356 0.426675 Sr\n0.346458 0.973344 0.823178 Sr\n0.653542 0.026656 0.323178 Sr\n0.973344 0.653542 0.073178 Sr\n0.026656 0.346458 0.573178 Sr\n0.395603 0.846460 0.178936 Sr\n0.604397 0.153540 0.678936 Sr\n0.846460 0.604397 0.428936 Sr\n0.153540 0.395603 0.928936 Sr\n0.258070 0.623400 0.314374 Sr\n0.741930 0.376600 0.814374 Sr\n0.623400 0.741930 0.564374 Sr\n0.376600 0.258070 0.064374 Sr\n0.233777 0.854296 0.946694 As\n0.766223 0.145704 0.446694 As\n0.854296 0.766223 0.196694 As\n0.145704 0.233777 0.696694 As\n0.482063 0.778530 0.048844 As\n0.517937 0.221470 0.548844 As\n0.778530 0.517937 0.298844 As\n0.221470 0.482063 0.798844 As\n0.105147 0.812693 0.541458 As\n0.894853 0.187307 0.041458 As\n0.812693 0.894853 0.791458 As\n0.187307 0.105147 0.291458 As\n0.355137 0.750231 0.439970 As\n0.644863 0.249769 0.939970 As\n0.750231 0.644863 0.689970 As\n0.249769 0.355137 0.189970 As\n0.329633 0.542747 0.221545 O\n0.670367 0.457253 0.721545 O\n0.542747 0.670367 0.471545 O\n0.457253 0.329633 0.971545 O\n0.388591 0.907991 0.392517 O\n0.611409 0.092009 0.892517 O\n0.907991 0.611409 0.642517 O\n0.092009 0.388591 0.142517 O\n0.215280 0.579246 0.416777 O\n0.784720 0.420754 0.916777 O\n0.579246 0.784720 0.666777 O\n0.420754 0.215280 0.166777 O\n0.225171 0.892609 0.484126 O\n0.774829 0.107391 0.984126 O\n0.892609 0.774829 0.734126 O\n0.107391 0.225171 0.234126 O\n0.263365 0.700405 0.578459 O\n0.736635 0.299595 0.078459 O\n0.700405 0.736635 0.828459 O\n0.299595 0.263365 0.328459 O\n0.367576 0.924801 0.001652 O\n0.632424 0.075199 0.501652 O\n0.924801 0.632424 0.251652 O\n0.075199 0.367576 0.751652 O\n0.378254 0.726998 0.908760 O\n0.621746 0.273002 0.408760 O\n0.726998 0.621746 0.158760 O\n0.273002 0.378254 0.658760 O\n0.344227 0.943080 0.271176 O\n0.655773 0.056920 0.771176 O\n0.943080 0.655773 0.521176 O\n0.056920 0.344227 0.021176 O\n0.302427 0.675593 0.770425 O\n0.697573 0.324407 0.270425 O\n0.675593 0.697573 0.020425 O\n0.324407 0.302427 0.520425 O\n0.053661 0.514411 0.843354 O\n0.946339 0.485589 0.343354 O\n0.514411 0.946339 0.093354 O\n0.485589 0.053661 0.593354 O\n0.001521 0.999663 0.566218 O\n0.998479 0.000337 0.066218 O\n0.999663 0.998479 0.816218 O\n0.000337 0.001521 0.316218 O\n0.332422 0.615788 0.071131 O\n0.667578 0.384212 0.571131 O\n0.615788 0.667578 0.321131 O\n0.384212 0.332422 0.821131 O\n0.056049 0.717435 0.967322 O\n0.943951 0.282565 0.467322 O\n0.717435 0.943951 0.217322 O\n0.282565 0.056049 0.717322 O\n0.052194 0.831258 0.167781 O\n0.947806 0.168742 0.667781 O\n0.831258 0.947806 0.417781 O\n0.168742 0.052194 0.917781 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Sr",
"As",
"O"
],
"chemical_system": "As-O-Sr",
"density": 4.230534077345845,
"density_atomic": 0.06411783426752013,
"volume": 1372.4730569163617,
"volume_molar": 9.392302202338433,
"formula_full": "Sr16 As16 O56",
"formula_reduced": "Sr2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -600.6232652599999,
"energy_per_atom": -6.825264377954545,
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"energy_uncorrected": -562.15126526,
"band_gap": 3.346,
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"updated_at": "2021-11-28T01:38:23.325000Z",
"spacegroup": 78
},
{
"id": "mp-1353529",
"created_at": "2022-09-04T14:48:02.091907Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n8.463578 0.000000 0.000000\n-1.931044 8.267849 0.000000\n-3.132713 -4.159930 9.008345\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.955771 0.214990 0.085062 Na\n0.460102 0.730168 0.078627 Na\n0.719276 0.744620 0.271863 Na\n0.989616 0.488109 0.264253 Na\n0.256440 0.249929 0.258600 Na\n0.280724 0.255380 0.728137 Na\n0.743560 0.750071 0.741400 Na\n0.010384 0.511891 0.735747 Na\n0.539898 0.269832 0.921373 Na\n0.044229 0.785010 0.914938 Na\n0.097418 0.841791 0.352263 Fe\n0.588012 0.329498 0.346597 Fe\n0.902582 0.158209 0.647737 Fe\n0.411988 0.670502 0.653403 Fe\n0.776338 0.020706 0.419214 P\n0.264772 0.513914 0.420939 P\n0.735228 0.486086 0.579061 P\n0.223662 0.979294 0.580786 P\n0.196196 0.956979 0.071520 C\n0.713326 0.466519 0.055465 C\n0.803804 0.043021 0.928480 C\n0.286674 0.533481 0.944535 C\n0.755602 0.978781 0.067378 O\n0.220465 0.469951 0.087924 O\n0.282765 0.032263 0.133751 O\n0.794524 0.540399 0.121398 O\n0.057284 0.809171 0.164053 O\n0.567388 0.328104 0.137024 O\n0.441629 0.513832 0.314670 O\n0.773120 0.198377 0.323009 O\n0.954308 0.006902 0.322792 O\n0.232461 0.677962 0.329879 O\n0.732614 0.485543 0.433542 O\n0.220818 0.978270 0.432910 O\n0.105000 0.343496 0.457428 O\n0.616439 0.858626 0.455525 O\n0.383561 0.141374 0.544475 O\n0.895000 0.656504 0.542572 O\n0.267386 0.514457 0.566458 O\n0.779182 0.021730 0.567090 O\n0.226880 0.801623 0.676991 O\n0.558371 0.486168 0.685330 O\n0.767539 0.322038 0.670121 O\n0.045692 0.993098 0.677208 O\n0.942716 0.190829 0.835947 O\n0.432612 0.671896 0.862976 O\n0.717235 0.967737 0.866249 O\n0.205476 0.459601 0.878602 O\n0.244398 0.021219 0.932622 O\n0.779535 0.530049 0.912076 O\n",
"nsites": 50,
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"P",
"C",
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],
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"density": 2.8270774354767467,
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"volume_molar": 7.592284010063881,
"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
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"energy": -99.7262524,
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"updated_at": "2021-11-28T01:38:18.126000Z",
"spacegroup": 2
},
{
"id": "mp-1246678",
"created_at": "2022-09-04T14:48:02.181110Z",
"structure_string": "K1 Cu1 N1\n1.0\n3.236868 -0.731848 0.400938\n2.312781 2.455489 -0.000026\n-0.491429 0.462822 4.811074\nK Cu N\n1 1 1\ndirect\n0.011054 0.994472 0.969567 K\n0.339351 0.330325 0.469744 Cu\n0.667595 0.666203 0.469689 N\n",
"nsites": 3,
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"elements": [
"K",
"Cu",
"N"
],
"chemical_system": "Cu-K-N",
"density": 4.095635009525165,
"density_atomic": 0.06343149361120266,
"volume": 47.295118390057404,
"volume_molar": 9.49392867352634,
"formula_full": "K1 Cu1 N1",
"formula_reduced": "KCuN",
"formula_anonymous": "ABC",
"energy": -12.73464605,
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"updated_at": "2021-11-28T01:38:24.198000Z",
"spacegroup": 187
},
{
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{
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