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{
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"results": [
{
"id": "mp-764326",
"created_at": "2022-09-04T14:40:22.159752Z",
"structure_string": "Fe12 O13\n1.0\n4.070460 -5.540626 0.000000\n4.070460 5.540626 0.000000\n-3.471324 0.000000 5.934399\nFe O\n12 13\ndirect\n0.073268 0.231136 0.709365 Fe\n0.231136 0.709365 0.073268 Fe\n0.623477 0.847953 0.541755 Fe\n0.541755 0.623477 0.847953 Fe\n0.152047 0.458245 0.376523 Fe\n0.290635 0.926732 0.768864 Fe\n0.709365 0.073268 0.231136 Fe\n0.458245 0.376523 0.152047 Fe\n0.847953 0.541755 0.623477 Fe\n0.768864 0.290635 0.926732 Fe\n0.376523 0.152047 0.458245 Fe\n0.926732 0.768864 0.290635 Fe\n0.129297 0.374490 0.047023 O\n0.047023 0.129297 0.374490 O\n0.575211 0.719690 0.190014 O\n0.190014 0.575211 0.719690 O\n0.374490 0.047023 0.129297 O\n0.625510 0.952977 0.870703 O\n0.719690 0.190014 0.575211 O\n0.280310 0.809986 0.424789 O\n0.424789 0.280310 0.809986 O\n0.809986 0.424789 0.280310 O\n0.952977 0.870703 0.625510 O\n0.870703 0.625510 0.952977 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-757419",
"created_at": "2022-09-04T14:40:21.398408Z",
"structure_string": "Li8 Ti8 Si16 O48\n1.0\n5.227874 0.000000 0.000000\n0.000000 8.735617 0.000000\n0.000000 0.000000 18.609024\nLi Ti Si O\n8 8 16 48\ndirect\n0.633594 0.016588 0.122325 Li\n0.133594 0.483412 0.122325 Li\n0.133594 0.983412 0.377675 Li\n0.633594 0.516588 0.377675 Li\n0.366406 0.483412 0.622325 Li\n0.866406 0.016588 0.622325 Li\n0.366406 0.983412 0.877675 Li\n0.866406 0.516588 0.877675 Li\n0.627812 0.660091 0.124572 Ti\n0.127812 0.839909 0.124572 Ti\n0.127812 0.339909 0.375428 Ti\n0.627812 0.160091 0.375428 Ti\n0.372188 0.839909 0.624572 Ti\n0.872188 0.660091 0.624572 Ti\n0.372188 0.339909 0.875428 Ti\n0.872188 0.160091 0.875428 Ti\n0.707719 0.338548 0.028243 Si\n0.207719 0.161452 0.028243 Si\n0.451433 0.343150 0.225131 Si\n0.951433 0.156850 0.225131 Si\n0.451433 0.843150 0.274869 Si\n0.951433 0.656850 0.274869 Si\n0.707719 0.838548 0.471757 Si\n0.207719 0.661452 0.471757 Si\n0.792281 0.338548 0.528243 Si\n0.292281 0.161452 0.528243 Si\n0.048567 0.343150 0.725131 Si\n0.548567 0.156850 0.725131 Si\n0.048567 0.843150 0.774869 Si\n0.548567 0.656850 0.774869 Si\n0.792281 0.838548 0.971757 Si\n0.292281 0.661452 0.971757 Si\n0.410426 0.297742 0.053548 O\n0.910426 0.202258 0.053548 O\n0.791805 0.837054 0.060922 O\n0.291805 0.662946 0.060922 O\n0.796773 0.495259 0.066944 O\n0.296773 0.004741 0.066944 O\n0.461463 0.840173 0.186104 O\n0.961463 0.659827 0.186104 O\n0.960230 0.989309 0.188852 O\n0.460230 0.510691 0.188852 O\n0.678402 0.228976 0.195740 O\n0.178402 0.271024 0.195740 O\n0.178402 0.771024 0.304260 O\n0.678402 0.728976 0.304260 O\n0.960230 0.489309 0.311148 O\n0.460230 0.010691 0.311148 O\n0.461463 0.340173 0.313896 O\n0.961463 0.159827 0.313896 O\n0.796773 0.995259 0.433056 O\n0.296773 0.504741 0.433056 O\n0.791805 0.337054 0.439078 O\n0.291805 0.162946 0.439078 O\n0.410426 0.797742 0.446452 O\n0.910426 0.702258 0.446452 O\n0.089574 0.297742 0.553548 O\n0.589574 0.202258 0.553548 O\n0.708195 0.837054 0.560922 O\n0.208195 0.662946 0.560922 O\n0.703227 0.495259 0.566944 O\n0.203227 0.004741 0.566944 O\n0.038537 0.840173 0.686104 O\n0.538537 0.659827 0.686104 O\n0.539770 0.989309 0.688852 O\n0.039770 0.510691 0.688852 O\n0.321598 0.271024 0.695740 O\n0.821598 0.228976 0.695740 O\n0.321598 0.771024 0.804260 O\n0.821598 0.728976 0.804260 O\n0.539770 0.489309 0.811148 O\n0.039770 0.010691 0.811148 O\n0.038537 0.340173 0.813896 O\n0.538537 0.159827 0.813896 O\n0.703227 0.995259 0.933056 O\n0.203227 0.504741 0.933056 O\n0.708195 0.337054 0.939078 O\n0.208195 0.162946 0.939078 O\n0.089574 0.797742 0.946452 O\n0.589574 0.702258 0.946452 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Ti",
"density": 3.2353071863040346,
"density_atomic": 0.09413425597677558,
"volume": 849.850027175413,
"volume_molar": 6.397395610675202,
"formula_full": "Li8 Ti8 Si16 O48",
"formula_reduced": "LiTi(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -653.33516192,
"energy_per_atom": -8.166689524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -620.35916192,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.1005277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.841000Z",
"spacegroup": 61
},
{
"id": "mp-1216630",
"created_at": "2022-09-04T14:40:22.172416Z",
"structure_string": "U4 Si1 N3\n1.0\n-2.562349 2.562349 4.966897\n2.562349 -2.562349 4.966897\n2.562349 2.562349 -4.966897\nU Si N\n4 1 3\ndirect\n0.000000 0.500000 0.500000 U\n0.230684 0.230684 0.000000 U\n0.500000 0.000000 0.500000 U\n0.769316 0.769316 0.000000 U\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"U",
"Si",
"N"
],
"chemical_system": "N-Si-U",
"density": 13.012845974349847,
"density_atomic": 0.061329338195176206,
"volume": 130.4432794389624,
"volume_molar": 9.819347374718069,
"formula_full": "U4 Si1 N3",
"formula_reduced": "U4SiN3",
"formula_anonymous": "AB3C4",
"energy": -82.33478828,
"energy_per_atom": -10.291848535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -81.32278828,
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"total_magnetization": 4.1282945,
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"updated_at": "2021-11-28T01:34:52.288000Z",
"spacegroup": 139
},
{
"id": "mp-31758",
"created_at": "2022-09-04T14:40:22.682532Z",
"structure_string": "Ba3 Nb1 Fe3 Si2 O14\n1.0\n4.352109 -7.538073 0.000000\n4.352109 7.538073 0.000000\n0.000000 0.000000 5.319313\nBa Nb Fe Si O\n3 1 3 2 14\ndirect\n0.571371 0.571371 0.000000 Ba\n0.428629 0.000000 0.000000 Ba\n0.000000 0.428629 0.000000 Ba\n0.000000 0.000000 0.000000 Nb\n0.000000 0.744486 0.500000 Fe\n0.255514 0.255514 0.500000 Fe\n0.744486 0.000000 0.500000 Fe\n0.666667 0.333333 0.476524 Si\n0.333333 0.666667 0.523476 Si\n0.175959 0.698804 0.648200 O\n0.522844 0.824041 0.648200 O\n0.477156 0.301196 0.351800 O\n0.888137 0.783373 0.776393 O\n0.333333 0.666667 0.220263 O\n0.111863 0.895236 0.223607 O\n0.301196 0.477156 0.648200 O\n0.216627 0.104764 0.776393 O\n0.104764 0.216627 0.223607 O\n0.666667 0.333333 0.779737 O\n0.824041 0.522844 0.351800 O\n0.698804 0.175959 0.351800 O\n0.783373 0.888137 0.223607 O\n0.895236 0.111863 0.776393 O\n",
"nsites": 23,
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"elements": [
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"Nb",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Fe-Nb-O-Si",
"density": 4.532180339908918,
"density_atomic": 0.06589951095172296,
"volume": 349.0162471288971,
"volume_molar": 9.138369424944191,
"formula_full": "Ba3 Nb1 Fe3 Si2 O14",
"formula_reduced": "Ba3NbFe3(SiO7)2",
"formula_anonymous": "AB2C3D3E14",
"energy": -186.01266394,
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"updated_at": "2021-11-28T01:35:03.355000Z",
"spacegroup": 150
},
{
"id": "mp-29458",
"created_at": "2022-09-04T14:40:22.185533Z",
"structure_string": "Rb6 Mo4 Cl18\n1.0\n3.665490 -6.348816 0.000000\n3.665490 6.348816 0.000000\n0.000000 0.000000 17.845052\nRb Mo Cl\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.067231 Rb\n0.666667 0.333333 0.567231 Rb\n0.333333 0.666667 0.432769 Rb\n0.666667 0.333333 0.932769 Rb\n0.333333 0.666667 0.827940 Mo\n0.666667 0.333333 0.327940 Mo\n0.666667 0.333333 0.172060 Mo\n0.333333 0.666667 0.672060 Mo\n0.822723 0.177277 0.405355 Cl\n0.822723 0.645446 0.405355 Cl\n0.354554 0.177277 0.405355 Cl\n0.645446 0.822723 0.905355 Cl\n0.177277 0.354554 0.594645 Cl\n0.177277 0.822723 0.905355 Cl\n0.177277 0.354554 0.905355 Cl\n0.822723 0.177277 0.094645 Cl\n0.354554 0.177277 0.094645 Cl\n0.645446 0.822723 0.594645 Cl\n0.503726 0.007453 0.250000 Cl\n0.496274 0.503726 0.750000 Cl\n0.007453 0.503726 0.750000 Cl\n0.992547 0.496274 0.250000 Cl\n0.503726 0.496274 0.250000 Cl\n0.496274 0.992547 0.750000 Cl\n0.822723 0.645446 0.094645 Cl\n0.177277 0.822723 0.594645 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mo",
"Cl"
],
"chemical_system": "Cl-Mo-Rb",
"density": 3.068356968595738,
"density_atomic": 0.033712071410610306,
"volume": 830.5630247089318,
"volume_molar": 17.863455160173377,
"formula_full": "Rb6 Mo4 Cl18",
"formula_reduced": "Rb3Mo2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -132.32520816,
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"energy_above_hull": null,
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"spacegroup": 194
},
{
"id": "mp-1344591",
"created_at": "2022-09-04T14:40:21.292117Z",
"structure_string": "Ba2 Mn3 Tl2 O10\n1.0\n3.783713 0.000000 0.000000\n-0.009766 3.786376 0.000000\n-0.166496 -0.066178 18.174856\nBa Mn Tl O\n2 3 2 10\ndirect\n0.217453 0.196510 0.269637 Ba\n0.781111 0.708846 0.729164 Ba\n0.292989 0.207680 0.858934 Mn\n0.719583 0.693497 0.139290 Mn\n0.233614 0.706613 0.997867 Mn\n0.726464 0.705111 0.435834 Tl\n0.248261 0.207755 0.565519 Tl\n0.288763 0.708822 0.838303 O\n0.271506 0.205592 0.676218 O\n0.787174 0.210685 0.830261 O\n0.731339 0.731702 0.550619 O\n0.733985 0.705562 0.032870 O\n0.218465 0.692889 0.160409 O\n0.715960 0.702665 0.324578 O\n0.714744 0.195082 0.168609 O\n0.224367 0.233717 0.450667 O\n0.244688 0.205976 0.964274 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"Mn",
"Tl",
"O"
],
"chemical_system": "Ba-Mn-O-Tl",
"density": 6.429767422557811,
"density_atomic": 0.06528839869491257,
"volume": 260.38316668539585,
"volume_molar": 9.223906360670567,
"formula_full": "Ba2 Mn3 Tl2 O10",
"formula_reduced": "Ba2Mn3Tl2O10",
"formula_anonymous": "A2B2C3D10",
"energy": -117.14455479,
"energy_per_atom": -6.890856164117647,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:52.897000Z",
"spacegroup": 1
},
{
"id": "mp-1299412",
"created_at": "2022-09-04T14:40:21.331544Z",
"structure_string": "Li8 Mn6 Sb2 O16\n1.0\n3.463764 4.298566 2.619538\n5.261242 4.813520 -7.980779\n-5.252005 1.681705 -2.607510\nLi Mn Sb O\n8 6 2 16\ndirect\n0.500865 0.746743 0.752657 Li\n0.501274 0.246563 0.252589 Li\n0.000980 0.500777 0.000351 Li\n0.000871 0.000828 0.500340 Li\n0.499799 0.500339 0.500022 Li\n0.499669 0.000454 0.999931 Li\n0.998903 0.750998 0.250428 Li\n0.998761 0.251027 0.750313 Li\n0.499148 0.250775 0.749748 Mn\n0.000052 0.250848 0.249505 Mn\n0.502558 0.996958 0.501071 Mn\n0.499036 0.750823 0.249827 Mn\n0.999717 0.750875 0.749467 Mn\n0.502585 0.496960 0.001015 Mn\n0.999440 0.000786 0.999896 Sb\n0.999531 0.500716 0.499908 Sb\n0.228004 0.140294 0.579010 O\n0.227938 0.640343 0.079100 O\n0.774215 0.359462 0.917451 O\n0.774144 0.859474 0.417573 O\n0.768119 0.881842 0.890420 O\n0.768255 0.381795 0.390301 O\n0.225638 0.885127 0.346022 O\n0.225722 0.385112 0.845920 O\n0.768392 0.616669 0.623850 O\n0.768362 0.116673 0.123795 O\n0.233001 0.618237 0.611112 O\n0.233025 0.118215 0.111070 O\n0.770985 0.615200 0.152713 O\n0.771107 0.115156 0.652704 O\n0.229915 0.884947 0.875975 O\n0.229985 0.384986 0.375926 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.430640428176247,
"density_atomic": 0.09651342356874726,
"volume": 331.560096168448,
"volume_molar": 6.239692404767283,
"formula_full": "Li8 Mn6 Sb2 O16",
"formula_reduced": "Li4Mn3SbO8",
"formula_anonymous": "AB3C4D8",
"energy": -224.91276805,
"energy_per_atom": -7.0285240015625,
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"energy_uncorrected": -203.91276805,
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"updated_at": "2021-11-28T01:34:51.578000Z",
"spacegroup": 12
},
{
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