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{
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"results": [
{
"id": "mp-778677",
"created_at": "2022-09-04T14:41:01.482573Z",
"structure_string": "Li4 Ti1 Fe3 Cu2 P6 O24\n1.0\n8.575808 0.000000 0.000000\n4.133256 7.627844 0.000000\n4.154353 2.522062 7.249748\nLi Ti Fe Cu P O\n4 1 3 2 6 24\ndirect\n0.254257 0.647419 0.846688 Li\n0.715625 0.342490 0.156831 Li\n0.343710 0.155153 0.716008 Li\n0.155970 0.715931 0.344338 Li\n0.147861 0.147635 0.152973 Ti\n0.854164 0.859088 0.854687 Fe\n0.645907 0.642440 0.637491 Fe\n0.350853 0.347836 0.351368 Fe\n0.975794 0.013486 0.998930 Cu\n0.518799 0.495228 0.485980 Cu\n0.252907 0.953076 0.552750 P\n0.951261 0.552611 0.254223 P\n0.554021 0.252167 0.953813 P\n0.756427 0.036312 0.459052 P\n0.451964 0.753310 0.035361 P\n0.042317 0.459743 0.758782 P\n0.870458 0.499833 0.716069 O\n0.702288 0.877722 0.488001 O\n0.943303 0.730487 0.082478 O\n0.459141 0.706463 0.881528 O\n0.008632 0.378109 0.200459 O\n0.760234 0.559938 0.411030 O\n0.740333 0.092673 0.922629 O\n0.538525 0.421183 0.774515 O\n0.825533 0.994196 0.610473 O\n0.407417 0.759483 0.564059 O\n0.916324 0.066749 0.263532 O\n0.618268 0.809566 0.981686 O\n0.381215 0.190616 0.013880 O\n0.095274 0.923019 0.741517 O\n0.595767 0.227643 0.440357 O\n0.194462 0.007991 0.383456 O\n0.439358 0.591963 0.224628 O\n0.260272 0.916651 0.073060 O\n0.230139 0.432299 0.597503 O\n0.024826 0.611223 0.815424 O\n0.536655 0.305294 0.106329 O\n0.064633 0.265408 0.922275 O\n0.312880 0.102831 0.532771 O\n0.102230 0.531735 0.316068 O\n",
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"formula_full": "Li4 Ti1 Fe3 Cu2 P6 O24",
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"updated_at": "2021-11-28T01:35:23.092000Z",
"spacegroup": 1
},
{
"id": "mp-865655",
"created_at": "2022-09-04T14:41:01.528501Z",
"structure_string": "Ti1 Nb1 Tc2\n1.0\n0.000000 3.154381 3.154381\n3.154381 0.000000 3.154381\n3.154381 3.154381 0.000000\nTi Nb Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
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"elements": [
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"Tc"
],
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"density": 8.90870161423132,
"density_atomic": 0.06372172898972044,
"volume": 62.772935753913366,
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"formula_full": "Ti1 Nb1 Tc2",
"formula_reduced": "TiNbTc2",
"formula_anonymous": "ABC2",
"energy": -40.53632586,
"energy_per_atom": -10.134081465,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.823000Z",
"spacegroup": 225
},
{
"id": "mp-1104161",
"created_at": "2022-09-04T14:40:54.285811Z",
"structure_string": "Dy3 Zn11\n1.0\n-2.219452 4.414093 6.471535\n2.219452 -4.414093 6.471535\n2.219452 4.414093 -6.471535\nDy Zn\n3 11\ndirect\n0.000000 0.000000 0.000000 Dy\n0.293780 0.293780 0.000000 Dy\n0.706220 0.706220 0.000000 Dy\n0.500000 0.000000 0.500000 Zn\n0.682048 0.500000 0.182048 Zn\n0.317952 0.500000 0.817952 Zn\n0.699455 0.340518 0.358937 Zn\n0.300545 0.659482 0.641063 Zn\n0.981582 0.340518 0.641063 Zn\n0.018418 0.659482 0.358937 Zn\n0.417973 0.137942 0.280031 Zn\n0.582027 0.862058 0.719969 Zn\n0.857911 0.137942 0.719969 Zn\n0.142089 0.862058 0.280031 Zn\n",
"nsites": 14,
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"elements": [
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"density": 7.903172770195151,
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"volume": 253.60308462516912,
"volume_molar": 10.908810519878289,
"formula_full": "Dy3 Zn11",
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"formula_anonymous": "A3B11",
"energy": -32.41997544,
"energy_per_atom": -2.3157125314285714,
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"updated_at": "2021-11-28T01:35:00.494000Z",
"spacegroup": 71
},
{
"id": "mp-571599",
"created_at": "2022-09-04T14:41:01.830364Z",
"structure_string": "Ba2 Bi4 Pd4\n1.0\n4.930269 0.000000 0.000000\n0.000000 5.006865 0.000000\n0.000000 0.287813 11.066775\nBa Bi Pd\n2 4 4\ndirect\n0.750000 0.257995 0.241078 Ba\n0.250000 0.742005 0.758922 Ba\n0.750000 0.213636 0.881446 Bi\n0.250000 0.248842 0.499089 Bi\n0.750000 0.751158 0.500911 Bi\n0.250000 0.786364 0.118554 Bi\n0.250000 0.753333 0.373424 Pd\n0.250000 0.303697 0.999197 Pd\n0.750000 0.246667 0.626576 Pd\n0.750000 0.696303 0.000803 Pd\n",
"nsites": 10,
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"elements": [
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"Bi",
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],
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"density": 9.33802428422564,
"density_atomic": 0.03660516952995232,
"volume": 273.18545791237113,
"volume_molar": 16.451612811333547,
"formula_full": "Ba2 Bi4 Pd4",
"formula_reduced": "Ba(BiPd)2",
"formula_anonymous": "AB2C2",
"energy": -46.54234429,
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"total_magnetization": 7.35e-05,
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"updated_at": "2021-11-28T01:35:10.020000Z",
"spacegroup": 11
},
{
"id": "mp-1292063",
"created_at": "2022-09-04T14:41:01.847618Z",
"structure_string": "Sr8 Ti4 Fe4 O24\n1.0\n3.922341 0.000001 0.000002\n0.000005 7.875473 7.904428\n0.000002 -7.875475 7.904431\nSr Ti Fe O\n8 4 4 24\ndirect\n0.500000 0.502984 0.753265 Sr\n0.500000 0.254479 0.001299 Sr\n0.500001 0.751349 0.504409 Sr\n0.500000 0.003036 0.252906 Sr\n0.500001 0.746736 0.997016 Sr\n0.499998 0.498700 0.245523 Sr\n0.500000 0.995590 0.748652 Sr\n0.500000 0.247095 0.496963 Sr\n0.999998 0.248428 0.748323 Ti\n0.000000 0.001458 0.001633 Ti\n0.000001 0.498363 0.498541 Ti\n0.000002 0.751677 0.251571 Ti\n0.999997 0.749935 0.750071 Fe\n0.000000 0.000867 0.499134 Fe\n0.000000 0.500024 0.999978 Fe\n0.000000 0.249134 0.250865 Fe\n0.999999 0.377252 0.883348 O\n0.000000 0.117071 0.123029 O\n0.999997 0.633387 0.627256 O\n0.000003 0.873026 0.367015 O\n0.000001 0.616655 0.122746 O\n0.000001 0.376971 0.382930 O\n0.999999 0.872744 0.866613 O\n0.999999 0.132988 0.626974 O\n0.999998 0.381632 0.631639 O\n0.999999 0.124980 0.874952 O\n0.999999 0.625048 0.375022 O\n0.000000 0.868358 0.118366 O\n0.500002 0.255331 0.755418 O\n0.499998 0.994618 0.994550 O\n0.499999 0.505450 0.505380 O\n0.500004 0.744582 0.244668 O\n0.999995 0.624946 0.875053 O\n0.000000 0.371823 0.128178 O\n0.000001 0.878260 0.621737 O\n0.000001 0.124981 0.375018 O\n0.500002 0.498112 0.001887 O\n0.499999 0.249418 0.250581 O\n0.500002 0.751911 0.748089 O\n0.500003 0.000597 0.499401 O\n",
"nsites": 40,
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"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Ti",
"density": 5.099857225199516,
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"volume": 488.34031124061954,
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"formula_full": "Sr8 Ti4 Fe4 O24",
"formula_reduced": "Sr2TiFeO6",
"formula_anonymous": "ABC2D6",
"energy": -312.97084748,
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"updated_at": "2021-11-28T01:34:58.226000Z",
"spacegroup": 65
},
{
"id": "mp-756678",
"created_at": "2022-09-04T14:40:54.282983Z",
"structure_string": "Li2 Mn3 V1 O8\n1.0\n5.146762 -2.975851 0.000000\n5.146762 2.975851 0.000000\n3.426130 0.000000 4.858650\nLi Mn V O\n2 3 1 8\ndirect\n0.878598 0.878598 0.878598 Li\n0.121402 0.121402 0.121402 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 V\n0.739462 0.739462 0.739462 O\n0.742022 0.742022 0.292102 O\n0.742022 0.292102 0.742022 O\n0.292102 0.742022 0.742022 O\n0.707898 0.257978 0.257978 O\n0.257978 0.707898 0.257978 O\n0.257978 0.257978 0.707898 O\n0.260538 0.260538 0.260538 O\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.9902086326857065,
"density_atomic": 0.09406697032879101,
"volume": 148.83013613669058,
"volume_molar": 6.401971636750808,
"formula_full": "Li2 Mn3 V1 O8",
"formula_reduced": "Li2Mn3VO8",
"formula_anonymous": "AB2C3D8",
"energy": -110.1503116,
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"updated_at": "2021-11-28T01:35:24.687000Z",
"spacegroup": 166
},
{
"id": "mp-1216001",
"created_at": "2022-09-04T14:40:53.924023Z",
"structure_string": "Y1 Ag1 Se2\n1.0\n4.112599 0.000000 0.000000\n0.000000 4.112599 0.000000\n0.000000 0.000000 5.729677\nY Ag Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
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"formula_full": "Y1 Ag1 Se2",
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{
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"created_at": "2022-09-04T14:40:53.911973Z",
"structure_string": "Y3 Th3 Mn23\n1.0\n-6.067666 0.000000 -6.067666\n6.067666 -6.067666 0.000000\n0.005646 -6.062019 6.062019\nY Th Mn\n3 3 23\ndirect\n0.705552 0.706555 0.292442 Y\n0.293445 0.294448 0.292442 Y\n0.293445 0.706555 0.292442 Y\n0.291770 0.291525 0.708720 Th\n0.708475 0.708230 0.708720 Th\n0.708475 0.291525 0.708720 Th\n0.680790 0.319210 0.042370 Mn\n0.676467 0.323533 0.318843 Mn\n0.676467 0.034092 0.318843 Mn\n0.965908 0.323533 0.318843 Mn\n0.323003 0.676997 0.969010 Mn\n0.319944 0.680056 0.676655 Mn\n0.319944 0.963233 0.676655 Mn\n0.036767 0.680056 0.676655 Mn\n0.003312 0.996688 0.009937 Mn\n0.877428 0.122572 0.632284 Mn\n0.876063 0.123937 0.121235 Mn\n0.876063 0.630890 0.121235 Mn\n0.369110 0.123937 0.121235 Mn\n0.123076 0.876924 0.369228 Mn\n0.121597 0.878403 0.876061 Mn\n0.121597 0.367133 0.876061 Mn\n0.632867 0.878403 0.876061 Mn\n0.493238 0.001394 0.490451 Mn\n0.998606 0.506762 0.490451 Mn\n0.998606 0.001394 0.490451 Mn\n0.011087 0.501552 0.007983 Mn\n0.498448 0.988913 0.007983 Mn\n0.498448 0.501552 0.007983 Mn\n",
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"volume": 446.1576356875132,
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"formula_full": "Y3 Th3 Mn23",
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"energy": -249.82026075,
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{
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"created_at": "2022-09-04T14:40:53.649979Z",
"structure_string": "Zn1 Cu1 Pd2\n1.0\n0.000000 3.037191 3.037191\n3.037191 0.000000 3.037191\n3.037191 3.037191 0.000000\nZn Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Zn1 Cu1 Pd2",
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"spacegroup": 225
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{
"id": "mp-1186637",
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"structure_string": "Pm1 Pa1\n1.0\n1.660812 -2.876610 0.000000\n1.660812 2.876610 0.000000\n0.000000 0.000000 5.949417\nPm Pa\n1 1\ndirect\n0.000000 0.000000 0.000000 Pm\n0.333333 0.666667 0.500000 Pa\n",
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{
"id": "mp-510706",
"created_at": "2022-09-04T14:40:53.644594Z",
"structure_string": "Er8 Si18 Ir26\n1.0\n3.951377 0.000000 0.000000\n0.000000 11.006826 0.000000\n0.000000 0.000000 19.004731\nEr Si Ir\n8 18 26\ndirect\n0.500000 0.690880 0.207933 Er\n0.000000 0.809120 0.792067 Er\n0.000000 0.190880 0.792067 Er\n0.500000 0.309120 0.207933 Er\n0.500000 0.000000 0.519364 Er\n0.000000 0.500000 0.480636 Er\n0.500000 0.500000 0.021940 Er\n0.000000 0.000000 0.978060 Er\n0.000000 0.000000 0.397732 Si\n0.500000 0.500000 0.602268 Si\n0.500000 0.318558 0.414589 Si\n0.000000 0.181442 0.585411 Si\n0.000000 0.818558 0.585411 Si\n0.500000 0.681442 0.414589 Si\n0.000000 0.687824 0.080493 Si\n0.500000 0.812176 0.919507 Si\n0.500000 0.187824 0.919507 Si\n0.000000 0.312176 0.080493 Si\n0.500000 0.000000 0.102088 Si\n0.000000 0.500000 0.897912 Si\n0.500000 0.373430 0.729388 Si\n0.000000 0.126570 0.270612 Si\n0.000000 0.873430 0.270612 Si\n0.500000 0.626570 0.729388 Si\n0.500000 0.000000 0.732390 Si\n0.000000 0.500000 0.267610 Si\n0.000000 0.683839 0.335095 Ir\n0.500000 0.816161 0.664905 Ir\n0.500000 0.183839 0.664905 Ir\n0.000000 0.316161 0.335095 Ir\n0.000000 0.500000 0.142104 Ir\n0.500000 0.000000 0.857896 Ir\n0.500000 0.500000 0.342905 Ir\n0.000000 0.000000 0.657095 Ir\n0.000000 0.500000 0.772620 Ir\n0.500000 0.000000 0.227380 Ir\n0.500000 0.688779 0.538906 Ir\n0.000000 0.811221 0.461094 Ir\n0.000000 0.188779 0.461094 Ir\n0.500000 0.311221 0.538906 Ir\n0.000000 0.700398 0.953337 Ir\n0.500000 0.799602 0.046663 Ir\n0.500000 0.200398 0.046663 Ir\n0.000000 0.299602 0.953337 Ir\n0.000000 0.875081 0.143435 Ir\n0.500000 0.624919 0.856565 Ir\n0.500000 0.375081 0.856565 Ir\n0.000000 0.124919 0.143435 Ir\n0.500000 0.872249 0.355534 Ir\n0.000000 0.627751 0.644466 Ir\n0.000000 0.372249 0.644466 Ir\n0.500000 0.127751 0.355534 Ir\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Ir"
],
"chemical_system": "Er-Ir-Si",
"density": 13.743978072518093,
"density_atomic": 0.06291164601499664,
"volume": 826.5560241040972,
"volume_molar": 9.572378313809281,
"formula_full": "Er8 Si18 Ir26",
"formula_reduced": "Er4Si9Ir13",
"formula_anonymous": "A4B9C13",
"energy": -415.65631474,
"energy_per_atom": -7.993390668076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.65631474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0159757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.012000Z",
"spacegroup": 59
},
{
"id": "mp-1183121",
"created_at": "2022-09-04T14:41:01.521440Z",
"structure_string": "Ac1 In1 Ag2\n1.0\n0.000000 3.721295 3.721295\n3.721295 0.000000 3.721295\n3.721295 3.721295 0.000000\nAc In Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"In",
"Ag"
],
"chemical_system": "Ac-Ag-In",
"density": 8.983054840065705,
"density_atomic": 0.03881036233979666,
"volume": 103.06525780354148,
"volume_molar": 15.516837248965382,
"formula_full": "Ac1 In1 Ag2",
"formula_reduced": "AcInAg2",
"formula_anonymous": "ABC2",
"energy": -13.74302875,
"energy_per_atom": -3.4357571875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.74302875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.826000Z",
"spacegroup": 225
}
]
}