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{
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"results": [
{
"id": "mp-764452",
"created_at": "2022-09-04T14:42:26.809674Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.245283 0.000000 0.000000\n-0.121130 5.257733 0.000000\n-0.065675 -0.002128 6.408913\nLi Co Si O\n3 2 2 8\ndirect\n0.187114 0.817306 0.753150 Li\n0.687749 0.678104 0.504847 Li\n0.809978 0.190337 0.249440 Li\n0.179914 0.823202 0.242886 Co\n0.821082 0.187092 0.757973 Co\n0.679858 0.673637 0.001793 Si\n0.319262 0.313140 0.496176 Si\n0.797727 0.803060 0.788106 O\n0.816339 0.799303 0.218917 O\n0.373200 0.743032 0.014609 O\n0.272919 0.628922 0.480508 O\n0.725048 0.370539 0.004278 O\n0.632727 0.295221 0.501398 O\n0.187504 0.187651 0.699789 O\n0.194066 0.173941 0.286133 O\n",
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"elements": [
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],
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"formula_full": "Li3 Co2 Si2 O8",
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"spacegroup": 1
},
{
"id": "mp-540111",
"created_at": "2022-09-04T14:42:21.886742Z",
"structure_string": "Fe4 P4 O16\n1.0\n5.247970 0.000000 0.000000\n0.000000 7.296576 0.000000\n0.000000 0.000000 10.497038\nFe P O\n4 4 16\ndirect\n0.690200 0.787613 0.151169 Fe\n0.190200 0.287613 0.348831 Fe\n0.309800 0.287613 0.848831 Fe\n0.809800 0.787613 0.651169 Fe\n0.811393 0.038359 0.903513 P\n0.311393 0.538359 0.596487 P\n0.188607 0.538359 0.096487 P\n0.688607 0.038359 0.403513 P\n0.850607 0.206349 0.364881 O\n0.403762 0.088336 0.387990 O\n0.596238 0.588336 0.612010 O\n0.903762 0.588336 0.112010 O\n0.250712 0.370313 0.180967 O\n0.243702 0.488905 0.956215 O\n0.096238 0.088336 0.887990 O\n0.750712 0.870313 0.319033 O\n0.749288 0.870313 0.819033 O\n0.649393 0.206349 0.864881 O\n0.249288 0.370313 0.680967 O\n0.756298 0.988905 0.043785 O\n0.149393 0.706349 0.635119 O\n0.350607 0.706349 0.135119 O\n0.743702 0.988905 0.543785 O\n0.256298 0.488905 0.456215 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-O-P",
"density": 2.4921852757770773,
"density_atomic": 0.059708205410426984,
"volume": 401.9548039507619,
"volume_molar": 10.085951702290384,
"formula_full": "Fe4 P4 O16",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -190.60888877,
"energy_per_atom": -7.942037032083333,
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"is_magnetic": true,
"total_magnetization": 19.9997667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.732000Z",
"spacegroup": 33
},
{
"id": "mp-766418",
"created_at": "2022-09-04T14:42:29.469566Z",
"structure_string": "Mn1 Fe7 P8 O32\n1.0\n11.912577 0.000000 0.000000\n0.000000 4.890378 0.000000\n0.000000 0.039946 9.936023\nMn Fe P O\n1 7 8 32\ndirect\n0.500000 0.938840 0.717930 Mn\n0.000000 0.969678 0.727500 Fe\n0.000000 0.531566 0.226988 Fe\n0.500000 0.530888 0.226856 Fe\n0.250870 0.466196 0.774593 Fe\n0.749130 0.466196 0.774593 Fe\n0.249522 0.030858 0.272801 Fe\n0.750478 0.030858 0.272801 Fe\n0.248129 0.919355 0.596637 P\n0.751871 0.919355 0.596637 P\n0.249995 0.583318 0.096619 P\n0.750005 0.583318 0.096619 P\n0.000000 0.418100 0.903703 P\n0.500000 0.419301 0.900076 P\n0.500000 0.079059 0.404370 P\n0.000000 0.081123 0.403215 P\n0.249250 0.849965 0.446603 O\n0.750750 0.849965 0.446603 O\n0.148007 0.773579 0.671477 O\n0.651614 0.771143 0.671568 O\n0.851993 0.773579 0.671477 O\n0.348386 0.771143 0.671568 O\n0.500000 0.769878 0.383026 O\n0.000000 0.772103 0.381203 O\n0.500000 0.733570 0.880344 O\n0.000000 0.727462 0.881682 O\n0.149303 0.726632 0.172124 O\n0.350806 0.727225 0.171884 O\n0.850697 0.726632 0.172124 O\n0.649194 0.727225 0.171884 O\n0.248786 0.653870 0.946758 O\n0.751214 0.653870 0.946758 O\n0.500000 0.359186 0.051821 O\n0.000000 0.349200 0.054154 O\n0.397791 0.281695 0.828334 O\n0.602209 0.281695 0.828334 O\n0.899244 0.273648 0.829093 O\n0.100756 0.273648 0.829093 O\n0.250563 0.273791 0.119016 O\n0.749437 0.273791 0.119016 O\n0.249242 0.227771 0.618694 O\n0.750758 0.227771 0.618694 O\n0.399353 0.225326 0.330220 O\n0.600647 0.225326 0.330220 O\n0.899254 0.226081 0.328049 O\n0.100746 0.226081 0.328049 O\n0.500000 0.148807 0.555082 O\n0.000000 0.150330 0.553105 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.458599090600081,
"density_atomic": 0.08292404895380007,
"volume": 578.8429364651804,
"volume_molar": 7.262236752760528,
"formula_full": "Mn1 Fe7 P8 O32",
"formula_reduced": "MnFe7(PO4)8",
"formula_anonymous": "AB7C8D32",
"energy": -381.75767611,
"energy_per_atom": -7.953284918958333,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:49.340000Z",
"spacegroup": 6
},
{
"id": "mp-780178",
"created_at": "2022-09-04T14:42:21.918760Z",
"structure_string": "Li8 Ti1 Mn3 P6 O24\n1.0\n7.692168 -4.517722 0.000000\n7.692168 4.517722 0.000000\n5.038845 0.000000 7.361338\nLi Ti Mn P O\n8 1 3 6 24\ndirect\n0.034586 0.034586 0.034586 Li\n0.763480 0.357442 0.198030 Li\n0.198030 0.763480 0.357442 Li\n0.357442 0.198030 0.763480 Li\n0.526325 0.526325 0.526325 Li\n0.680643 0.865699 0.276315 Li\n0.865699 0.276315 0.680643 Li\n0.276315 0.680643 0.865699 Li\n0.850947 0.850947 0.850947 Ti\n0.161420 0.161420 0.161420 Mn\n0.657235 0.657235 0.657235 Mn\n0.351813 0.351813 0.351813 Mn\n0.450980 0.752858 0.046357 P\n0.752858 0.046357 0.450980 P\n0.046357 0.450980 0.752858 P\n0.940705 0.556189 0.245145 P\n0.245145 0.940705 0.556189 P\n0.556189 0.245145 0.940705 P\n0.268587 0.910495 0.077878 O\n0.617000 0.815130 0.976166 O\n0.450180 0.596989 0.230889 O\n0.695313 0.902177 0.465079 O\n0.910495 0.077878 0.268587 O\n0.596989 0.230889 0.450180 O\n0.902177 0.465079 0.695313 O\n0.230889 0.450180 0.596989 O\n0.956752 0.399235 0.203045 O\n0.904490 0.742493 0.085303 O\n0.465079 0.695313 0.902177 O\n0.203045 0.956752 0.399235 O\n0.815130 0.976166 0.617000 O\n0.524302 0.269908 0.113119 O\n0.077878 0.268587 0.910495 O\n0.976166 0.617000 0.815130 O\n0.762279 0.586134 0.406898 O\n0.113119 0.524302 0.269908 O\n0.406898 0.762279 0.586134 O\n0.085303 0.904490 0.742493 O\n0.269908 0.113119 0.524302 O\n0.399235 0.203045 0.956752 O\n0.586134 0.406898 0.762279 O\n0.742493 0.085303 0.904490 O\n",
"nsites": 42,
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"elements": [
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"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Ti",
"density": 2.719928148679525,
"density_atomic": 0.08209075915423203,
"volume": 511.62884145206215,
"volume_molar": 7.335954524047716,
"formula_full": "Li8 Ti1 Mn3 P6 O24",
"formula_reduced": "Li8TiMn3(PO4)6",
"formula_anonymous": "AB3C6D8E24",
"energy": -314.16691066000004,
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"updated_at": "2021-11-28T01:35:45.371000Z",
"spacegroup": 146
},
{
"id": "mp-1179355",
"created_at": "2022-09-04T14:42:24.298754Z",
"structure_string": "Sr2 N4 O20\n1.0\n7.087851 5.094339 0.000000\n-7.087851 5.094339 0.000000\n0.000000 3.626614 5.751886\nSr N O\n2 4 20\ndirect\n0.205986 0.794014 0.250000 Sr\n0.794014 0.205986 0.750000 Sr\n0.825754 0.654184 0.653982 N\n0.345816 0.174246 0.846018 N\n0.174246 0.345816 0.346018 N\n0.654184 0.825754 0.153982 N\n0.920353 0.813758 0.486678 O\n0.186242 0.079647 0.013322 O\n0.079647 0.186242 0.513322 O\n0.813758 0.920353 0.986678 O\n0.899275 0.543870 0.646945 O\n0.456130 0.100725 0.853055 O\n0.100725 0.456130 0.353055 O\n0.543870 0.899275 0.146945 O\n0.677716 0.602516 0.813439 O\n0.397484 0.322284 0.686561 O\n0.322284 0.397484 0.186561 O\n0.602516 0.677716 0.313439 O\n0.292379 0.612572 0.720441 O\n0.387428 0.707621 0.779559 O\n0.707621 0.387428 0.279559 O\n0.612572 0.292379 0.220441 O\n0.090533 0.807628 0.854488 O\n0.192372 0.909467 0.645512 O\n0.909467 0.192372 0.145512 O\n0.807628 0.090533 0.354488 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Sr",
"density": 2.20373208709791,
"density_atomic": 0.06259370541369966,
"volume": 415.3772304764286,
"volume_molar": 9.621000578569289,
"formula_full": "Sr2 N4 O20",
"formula_reduced": "Sr(NO5)2",
"formula_anonymous": "AB2C10",
"energy": -156.19453473,
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"updated_at": "2021-11-28T01:35:46.839000Z",
"spacegroup": 15
},
{
"id": "mp-1224486",
"created_at": "2022-09-04T14:42:24.311247Z",
"structure_string": "K6 Mn8 P10 H6 O40\n1.0\n5.304836 6.357779 0.000000\n-5.304836 6.357779 0.000000\n0.000000 3.273999 13.459662\nK Mn P H O\n6 8 10 6 40\ndirect\n0.000337 0.999445 0.748209 K\n0.999445 0.000337 0.248209 K\n0.691262 0.838637 0.584406 K\n0.167153 0.312306 0.914747 K\n0.312306 0.167153 0.414747 K\n0.838637 0.691262 0.084406 K\n0.041478 0.477666 0.666756 Mn\n0.521523 0.956681 0.833011 Mn\n0.956681 0.521523 0.333011 Mn\n0.477666 0.041478 0.166756 Mn\n0.502087 0.498644 0.500276 Mn\n0.498644 0.502087 0.000276 Mn\n0.355647 0.645499 0.248875 Mn\n0.645499 0.355647 0.748875 Mn\n0.376866 0.623067 0.749809 P\n0.623067 0.376866 0.249809 P\n0.145633 0.730321 0.463620 P\n0.266254 0.858169 0.036789 P\n0.858169 0.266254 0.536789 P\n0.730321 0.145633 0.963620 P\n0.340596 0.207521 0.657878 P\n0.792334 0.659635 0.842384 P\n0.659635 0.792334 0.342384 P\n0.207521 0.340596 0.157878 P\n0.349828 0.936862 0.668157 H\n0.063108 0.650606 0.831742 H\n0.650606 0.063108 0.331742 H\n0.936862 0.349828 0.168157 H\n0.014062 0.989674 0.494707 H\n0.989674 0.014062 0.994707 H\n0.343775 0.344983 0.565512 O\n0.655014 0.657072 0.934902 O\n0.657072 0.655014 0.434902 O\n0.344983 0.343775 0.065512 O\n0.138559 0.670958 0.363938 O\n0.332984 0.861809 0.135407 O\n0.861809 0.332984 0.635407 O\n0.670958 0.138559 0.863938 O\n0.492998 0.172239 0.712259 O\n0.827528 0.507110 0.788297 O\n0.507110 0.827528 0.288297 O\n0.172239 0.492998 0.212259 O\n0.330864 0.042872 0.615077 O\n0.957176 0.669592 0.884915 O\n0.669592 0.957176 0.384915 O\n0.042872 0.330864 0.115077 O\n0.109348 0.925949 0.442322 O\n0.074682 0.899501 0.057025 O\n0.899501 0.074682 0.557025 O\n0.925949 0.109348 0.942322 O\n0.192247 0.612192 0.744319 O\n0.387546 0.807637 0.755526 O\n0.807637 0.387546 0.255526 O\n0.612192 0.192247 0.244319 O\n0.323821 0.683416 0.489162 O\n0.313484 0.677974 0.011590 O\n0.677974 0.313484 0.511590 O\n0.683416 0.323821 0.989162 O\n0.178726 0.251249 0.728403 O\n0.748398 0.821370 0.771822 O\n0.821370 0.748398 0.271822 O\n0.251249 0.178726 0.228403 O\n0.499903 0.564263 0.658471 O\n0.436253 0.500041 0.841093 O\n0.500041 0.436253 0.341093 O\n0.564263 0.499903 0.158471 O\n0.014509 0.667374 0.548379 O\n0.338253 0.986026 0.951914 O\n0.986026 0.338253 0.451914 O\n0.667374 0.014509 0.048379 O\n",
"nsites": 70,
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"elements": [
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"Mn",
"P",
"H",
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],
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"density": 2.980963368057032,
"density_atomic": 0.07710037683178561,
"volume": 907.907365391003,
"volume_molar": 7.8107799306076755,
"formula_full": "K6 Mn8 P10 H6 O40",
"formula_reduced": "K3Mn4P5H3O20",
"formula_anonymous": "A3B3C4D5E20",
"energy": -522.91835391,
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"updated_at": "2021-11-28T01:35:46.582000Z",
"spacegroup": 9
},
{
"id": "mp-1214659",
"created_at": "2022-09-04T14:42:26.825506Z",
"structure_string": "Ba4 V4 Fe2 O18\n1.0\n6.063563 0.000000 0.000000\n0.000000 8.272267 0.000000\n0.000000 3.694723 8.574134\nBa V Fe O\n4 4 2 18\ndirect\n0.250000 0.317180 0.589727 Ba\n0.750000 0.682820 0.410273 Ba\n0.250000 0.725937 0.762785 Ba\n0.750000 0.274063 0.237215 Ba\n0.250000 0.955423 0.331784 V\n0.750000 0.044577 0.668216 V\n0.250000 0.569076 0.176605 V\n0.750000 0.430924 0.823395 V\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250000 0.459694 0.057132 O\n0.750000 0.540306 0.942868 O\n0.993503 0.002850 0.785934 O\n0.006497 0.997150 0.214066 O\n0.493503 0.997150 0.214066 O\n0.506497 0.002850 0.785934 O\n0.250000 0.738756 0.454673 O\n0.750000 0.261244 0.545327 O\n0.250000 0.077414 0.442087 O\n0.750000 0.922586 0.557913 O\n0.477590 0.501723 0.297788 O\n0.522410 0.498277 0.702212 O\n0.977590 0.498277 0.702212 O\n0.022410 0.501723 0.297788 O\n0.250000 0.807809 0.053159 O\n0.750000 0.192191 0.946841 O\n0.250000 0.145466 0.942348 O\n0.750000 0.854534 0.057652 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.4508476581485725,
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"volume": 430.07352076939264,
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"formula_full": "Ba4 V4 Fe2 O18",
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"spacegroup": 11
},
{
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{
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{
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