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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12186",
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"results": [
{
"id": "mp-763275",
"created_at": "2022-09-04T14:39:24.534985Z",
"structure_string": "Li4 Co3 Cu2 Sb3 O16\n1.0\n6.012984 0.039624 -0.081640\n-2.972823 5.172673 -0.017550\n-0.131504 -0.108717 9.776617\nLi Co Cu Sb O\n4 3 2 3 16\ndirect\n0.357443 0.677383 0.883608 Li\n0.929357 0.967951 0.986623 Li\n0.981137 0.985627 0.504005 Li\n0.647960 0.325756 0.398465 Li\n0.642228 0.824401 0.216761 Co\n0.857495 0.671388 0.714027 Co\n0.857846 0.180337 0.714387 Co\n0.349644 0.673653 0.504516 Cu\n0.702334 0.352536 0.982276 Cu\n0.149244 0.825298 0.214997 Sb\n0.148872 0.329857 0.216030 Sb\n0.363384 0.178799 0.715519 Sb\n0.172557 0.843844 0.603817 O\n0.002834 0.505931 0.331059 O\n0.294081 0.647862 0.097458 O\n0.994173 0.001037 0.320985 O\n0.025459 0.010704 0.810709 O\n0.168665 0.316958 0.603998 O\n0.457584 0.963337 0.336684 O\n0.456367 0.502695 0.340751 O\n0.280600 0.143199 0.099901 O\n0.703006 0.849231 0.616694 O\n0.561393 0.503113 0.835278 O\n0.561071 0.053746 0.835067 O\n0.689225 0.340938 0.609456 O\n0.823948 0.669619 0.101279 O\n0.997864 0.494261 0.812025 O\n0.824230 0.160839 0.101462 O\n",
"nsites": 28,
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"elements": [
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"Co",
"Cu",
"Sb",
"O"
],
"chemical_system": "Co-Cu-Li-O-Sb",
"density": 5.185679763940988,
"density_atomic": 0.09176043379641818,
"volume": 305.14241096681656,
"volume_molar": 6.56289482388549,
"formula_full": "Li4 Co3 Cu2 Sb3 O16",
"formula_reduced": "Li4Co3Cu2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -175.29710044,
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"energy_above_hull": null,
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"energy_uncorrected": -159.39110044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.828000Z",
"spacegroup": 8
},
{
"id": "mp-557092",
"created_at": "2022-09-04T14:39:24.540045Z",
"structure_string": "Y6 Si4 Cl10 O12\n1.0\n5.223461 5.346982 0.000000\n-5.223461 5.346982 0.000000\n0.000000 2.677038 11.423522\nY Si Cl O\n6 4 10 12\ndirect\n0.416583 0.918054 0.330366 Y\n0.583417 0.081946 0.669634 Y\n0.000000 0.500000 0.000000 Y\n0.918054 0.416583 0.330366 Y\n0.081946 0.583417 0.669634 Y\n0.500000 0.000000 0.000000 Y\n0.889986 0.181996 0.855678 Si\n0.818004 0.110014 0.144322 Si\n0.181996 0.889986 0.855678 Si\n0.110014 0.818004 0.144322 Si\n0.685017 0.685017 0.001595 Cl\n0.620860 0.620860 0.355336 Cl\n0.881041 0.330156 0.578819 Cl\n0.669844 0.118959 0.421181 Cl\n0.783795 0.783795 0.661705 Cl\n0.314983 0.314983 0.998405 Cl\n0.330156 0.881041 0.578819 Cl\n0.216205 0.216205 0.338295 Cl\n0.118959 0.669844 0.421181 Cl\n0.379140 0.379140 0.644664 Cl\n0.046892 0.046892 0.805500 O\n0.692228 0.132343 0.828089 O\n0.132343 0.692228 0.828089 O\n0.953108 0.953108 0.194500 O\n0.956148 0.392590 0.828114 O\n0.307772 0.867657 0.171911 O\n0.392590 0.956148 0.828114 O\n0.607410 0.043852 0.171886 O\n0.142467 0.857533 0.000000 O\n0.043852 0.607410 0.171886 O\n0.857533 0.142467 0.000000 O\n0.867657 0.307772 0.171911 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-O-Si-Y",
"density": 3.102683730123166,
"density_atomic": 0.050147915068739,
"volume": 638.1122715896922,
"volume_molar": 12.008756000613987,
"formula_full": "Y6 Si4 Cl10 O12",
"formula_reduced": "Y3Si2Cl5O6",
"formula_anonymous": "A2B3C5D6",
"energy": -241.37104835,
"energy_per_atom": -7.5428452609375,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -226.98704835,
"band_gap": 4.45,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.363000Z",
"spacegroup": 12
},
{
"id": "mp-8717",
"created_at": "2022-09-04T14:39:24.545598Z",
"structure_string": "Rb4 Mn2 Se4\n1.0\n-3.351739 3.687963 6.947997\n3.351739 -3.687963 6.947997\n3.351739 3.687963 -6.947997\nRb Mn Se\n4 2 4\ndirect\n0.813675 0.646275 0.167400 Rb\n0.186325 0.353725 0.832600 Rb\n0.521125 0.853725 0.667400 Rb\n0.478875 0.146275 0.332600 Rb\n0.000000 0.750000 0.750000 Mn\n0.000000 0.250000 0.250000 Mn\n0.286392 0.600885 0.685507 Se\n0.084622 0.899115 0.185507 Se\n0.915378 0.100885 0.814493 Se\n0.713608 0.399115 0.314493 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"Se"
],
"chemical_system": "Mn-Rb-Se",
"density": 3.71022724961475,
"density_atomic": 0.02910875550908239,
"volume": 343.53924876245026,
"volume_molar": 20.688417126321312,
"formula_full": "Rb4 Mn2 Se4",
"formula_reduced": "Rb2MnSe2",
"formula_anonymous": "AB2C2",
"energy": -47.37732516,
"energy_per_atom": -4.7377325159999994,
"energy_above_hull": null,
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"energy_uncorrected": -45.48932516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9994783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.782000Z",
"spacegroup": 72
},
{
"id": "mp-8190",
"created_at": "2022-09-04T14:39:24.545920Z",
"structure_string": "Tl4 Si2 S6\n1.0\n6.903723 0.000000 0.000000\n-2.655695 -6.447046 0.000000\n-3.261862 1.149747 -7.832255\nTl Si S\n4 2 6\ndirect\n0.723698 0.315760 0.103341 Tl\n0.276302 0.684240 0.896659 Tl\n0.861449 0.040868 0.668388 Tl\n0.138551 0.959132 0.331612 Tl\n0.433123 0.549481 0.325564 Si\n0.566877 0.450519 0.674436 Si\n0.739775 0.679743 0.891346 S\n0.260225 0.320257 0.108654 S\n0.506611 0.859827 0.273601 S\n0.493389 0.140173 0.726399 S\n0.252068 0.472762 0.495118 S\n0.747932 0.527238 0.504882 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tl",
"Si",
"S"
],
"chemical_system": "S-Si-Tl",
"density": 5.0782459725618505,
"density_atomic": 0.03442312554133286,
"volume": 348.60285959772153,
"volume_molar": 17.494462415299967,
"formula_full": "Tl4 Si2 S6",
"formula_reduced": "Tl2SiS3",
"formula_anonymous": "AB2C3",
"energy": -55.30719669,
"energy_per_atom": -4.6089330575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -52.28919669,
"band_gap": 2.3603,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.772000Z",
"spacegroup": 2
},
{
"id": "mp-753001",
"created_at": "2022-09-04T14:39:24.551381Z",
"structure_string": "Co1 Ag1 O2\n1.0\n6.314009 -1.514754 0.000000\n6.314009 1.514754 0.000000\n5.950614 0.000000 2.598342\nCo Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ag\n0.887994 0.887994 0.887994 O\n0.112006 0.112006 0.112006 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Co",
"Ag",
"O"
],
"chemical_system": "Ag-Co-O",
"density": 6.641899346401659,
"density_atomic": 0.08047970534758359,
"volume": 49.701971232677984,
"volume_molar": 7.482806670316439,
"formula_full": "Co1 Ag1 O2",
"formula_reduced": "CoAgO2",
"formula_anonymous": "ABC2",
"energy": -23.59479145,
"energy_per_atom": -5.8986978625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.58279145,
"band_gap": 0.2622,
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"is_magnetic": false,
"total_magnetization": 0.0001512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.399000Z",
"spacegroup": 166
},
{
"id": "mp-27060",
"created_at": "2022-09-04T14:39:24.562810Z",
"structure_string": "Li2 Ni10 P16 O56\n1.0\n9.281402 0.000000 0.000000\n-4.482876 -9.612864 0.000000\n-3.623060 0.632372 -12.274132\nLi Ni P O\n2 10 16 56\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.107454 0.720842 0.113072 Ni\n0.894310 0.282389 0.394701 Ni\n0.892546 0.279158 0.886928 Ni\n0.105690 0.717611 0.605299 Ni\n0.499460 0.758667 0.564764 Ni\n0.500540 0.241333 0.435236 Ni\n0.493868 0.755891 0.066055 Ni\n0.506132 0.244109 0.933945 Ni\n0.799698 0.010883 0.238421 Ni\n0.200302 0.989117 0.761579 Ni\n0.694857 0.039519 0.456865 P\n0.173272 0.293800 0.292589 P\n0.543512 0.192914 0.690764 P\n0.559178 0.192030 0.187489 P\n0.710298 0.048654 0.965387 P\n0.826728 0.706200 0.707411 P\n0.456488 0.807086 0.309236 P\n0.440822 0.807970 0.812511 P\n0.289702 0.951346 0.034613 P\n0.809349 0.543965 0.903309 P\n0.205343 0.457562 0.601029 P\n0.190651 0.456035 0.096691 P\n0.804760 0.710398 0.206066 P\n0.305143 0.960481 0.543135 P\n0.794657 0.542438 0.398971 P\n0.195240 0.289602 0.793934 P\n0.489279 0.218367 0.272706 O\n0.728845 0.185762 0.235337 O\n0.702405 0.186103 0.471141 O\n0.133446 0.913946 0.071112 O\n0.071923 0.328108 0.532395 O\n0.297595 0.813897 0.528859 O\n0.692307 0.965059 0.067224 O\n0.686960 0.954126 0.556351 O\n0.160701 0.934953 0.593262 O\n0.518875 0.286118 0.597901 O\n0.715584 0.597392 0.285850 O\n0.128690 0.144324 0.740809 O\n0.510721 0.781633 0.727294 O\n0.297657 0.807781 0.030404 O\n0.551788 0.291453 0.095650 O\n0.939942 0.642764 0.687974 O\n0.561841 0.823965 0.229124 O\n0.040803 0.151887 0.238472 O\n0.866554 0.086054 0.928888 O\n0.276839 0.772068 0.250536 O\n0.723161 0.227932 0.749464 O\n0.060058 0.357236 0.312026 O\n0.928077 0.671892 0.467605 O\n0.271155 0.814238 0.764663 O\n0.929326 0.672002 0.977620 O\n0.669749 0.682428 0.098258 O\n0.308096 0.299698 0.392397 O\n0.098132 0.534878 0.121510 O\n0.330251 0.317572 0.901742 O\n0.284416 0.402608 0.714150 O\n0.438159 0.176035 0.770876 O\n0.525646 0.962281 0.361845 O\n0.447044 0.036999 0.132260 O\n0.313040 0.045874 0.443649 O\n0.481125 0.713882 0.402099 O\n0.448212 0.708547 0.904350 O\n0.350225 0.544271 0.556034 O\n0.655147 0.453320 0.938078 O\n0.877637 0.457992 0.369636 O\n0.959197 0.848113 0.761528 O\n0.691904 0.700302 0.607603 O\n0.702343 0.192219 0.969596 O\n0.474354 0.037719 0.638155 O\n0.901868 0.465122 0.878490 O\n0.263161 0.390880 0.207789 O\n0.070674 0.327998 0.022380 O\n0.946671 0.679072 0.197336 O\n0.122363 0.542008 0.630364 O\n0.839299 0.065047 0.406738 O\n0.307693 0.034941 0.932776 O\n0.344853 0.546680 0.061922 O\n0.736839 0.609120 0.792211 O\n0.871310 0.855676 0.259191 O\n0.552956 0.963001 0.867740 O\n0.649775 0.455729 0.443966 O\n0.053329 0.320928 0.802664 O\n",
"nsites": 84,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.0210666411016227,
"density_atomic": 0.07670472460891764,
"volume": 1095.1085533293763,
"volume_molar": 7.85106887574937,
"formula_full": "Li2 Ni10 P16 O56",
"formula_reduced": "LiNi5(P2O7)4",
"formula_anonymous": "AB5C8D28",
"energy": -603.4905383099999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.989000Z",
"spacegroup": 2
},
{
"id": "mp-1785",
"created_at": "2022-09-04T14:39:25.516876Z",
"structure_string": "Pr1 Sb1\n1.0\n0.000000 3.224136 3.224136\n3.224136 0.000000 3.224136\n3.224136 3.224136 0.000000\nPr Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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"Sb"
],
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"density": 6.507072294473764,
"density_atomic": 0.029837328887938195,
"volume": 67.03012885340766,
"volume_molar": 20.18324355580792,
"formula_full": "Pr1 Sb1",
"formula_reduced": "PrSb",
"formula_anonymous": "AB",
"energy": -11.47235428,
"energy_per_atom": -5.73617714,
"energy_above_hull": null,
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"energy_uncorrected": -11.28035428,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:35.032000Z",
"spacegroup": 225
},
{
"id": "mp-1247745",
"created_at": "2022-09-04T14:39:24.566013Z",
"structure_string": "Lu4 Fe2 Co2 O12\n1.0\n0.055804 -5.559315 0.005305\n-5.190379 0.049947 0.031811\n0.048815 0.004598 -7.505623\nLu Fe Co O\n4 2 2 12\ndirect\n0.422033 0.475712 0.752479 Lu\n0.073996 0.976853 0.249432 Lu\n0.577967 0.524288 0.247521 Lu\n0.926004 0.023147 0.750568 Lu\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.045638 0.624834 0.757068 O\n0.455599 0.121527 0.252492 O\n0.954362 0.375166 0.242932 O\n0.544401 0.878473 0.747508 O\n0.186819 0.194725 0.563774 O\n0.300510 0.685544 0.061291 O\n0.813181 0.805275 0.436226 O\n0.699490 0.314456 0.938709 O\n0.192535 0.197593 0.938716 O\n0.312005 0.695156 0.439002 O\n0.807465 0.802407 0.061284 O\n0.687995 0.304844 0.560998 O\n",
"nsites": 20,
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"elements": [
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"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Lu-O",
"density": 8.599412237629807,
"density_atomic": 0.09235968813028395,
"volume": 216.54468962463042,
"volume_molar": 6.520313008750179,
"formula_full": "Lu4 Fe2 Co2 O12",
"formula_reduced": "Lu2FeCoO6",
"formula_anonymous": "ABC2D6",
"energy": -164.32289821,
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"updated_at": "2021-11-28T01:34:29.995000Z",
"spacegroup": 14
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{
"id": "mp-631464",
"created_at": "2022-09-04T14:39:24.602748Z",
"structure_string": "K1 Be1 Pt1\n1.0\n0.000000 3.258577 3.258577\n3.258577 0.000000 3.258577\n3.258577 3.258577 0.000000\nK Be Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 3,
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"elements": [
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"volume": 69.20125315304828,
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"formula_full": "K1 Be1 Pt1",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:23.952000Z",
"spacegroup": 216
},
{
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