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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=12128",
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"results": [
{
"id": "mp-624307",
"created_at": "2022-09-04T14:41:02.955739Z",
"structure_string": "Cu14 Te8\n1.0\n3.870561 -6.704009 0.000000\n3.870561 6.704009 0.000000\n0.000000 0.000000 7.851253\nCu Te\n14 8\ndirect\n0.333333 0.666667 0.205267 Cu\n0.666667 0.333333 0.971443 Cu\n0.799429 0.200571 0.478933 Cu\n0.799429 0.598858 0.478933 Cu\n0.401142 0.200571 0.478933 Cu\n0.204081 0.795919 0.447234 Cu\n0.204081 0.408162 0.447234 Cu\n0.591838 0.795919 0.447234 Cu\n0.853597 0.146403 0.848496 Cu\n0.853597 0.707193 0.848496 Cu\n0.292807 0.146403 0.848496 Cu\n0.207527 0.792473 0.963637 Cu\n0.207527 0.415054 0.963637 Cu\n0.584946 0.792473 0.963637 Cu\n0.000000 0.000000 0.064520 Te\n0.000000 0.000000 0.546823 Te\n0.518863 0.481137 0.227475 Te\n0.518863 0.037726 0.227475 Te\n0.962274 0.481137 0.227475 Te\n0.493808 0.506192 0.715540 Te\n0.493808 0.987616 0.715540 Te\n0.012384 0.506192 0.715540 Te\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cu-Te",
"density": 7.785848277644575,
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"volume": 407.45295611017156,
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"formula_full": "Cu14 Te8",
"formula_reduced": "Cu7Te4",
"formula_anonymous": "A4B7",
"energy": -83.75716816,
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"updated_at": "2021-11-28T01:35:02.207000Z",
"spacegroup": 156
},
{
"id": "mp-21152",
"created_at": "2022-09-04T14:41:05.354280Z",
"structure_string": "Pu2 Mg1\n1.0\n0.000000 3.654030 3.654030\n3.654030 0.000000 3.654030\n3.654030 3.654030 0.000000\nPu Mg\n2 1\ndirect\n0.250000 0.250000 0.250000 Pu\n0.750000 0.750000 0.750000 Pu\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Pu",
"Mg"
],
"chemical_system": "Mg-Pu",
"density": 8.718291192055087,
"density_atomic": 0.030745030848830932,
"volume": 97.57674385661167,
"volume_molar": 19.587362880232693,
"formula_full": "Pu2 Mg1",
"formula_reduced": "Pu2Mg",
"formula_anonymous": "AB2",
"energy": -28.05865757,
"energy_per_atom": -9.352885856666667,
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"energy_uncorrected": -28.05865757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.4358905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.387000Z",
"spacegroup": 225
},
{
"id": "mp-770607",
"created_at": "2022-09-04T14:41:02.685032Z",
"structure_string": "Li6 V2 Si8 H4 O24\n1.0\n-7.542734 0.000000 0.000000\n-0.108462 -8.249462 0.000000\n0.770132 3.997548 8.156148\nLi V Si H O\n6 2 8 4 24\ndirect\n0.833572 0.264131 0.104821 Li\n0.680437 0.127160 0.390407 Li\n0.659803 0.638196 0.868717 Li\n0.340197 0.361804 0.131283 Li\n0.319563 0.872840 0.609593 Li\n0.166428 0.735869 0.895179 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.889322 0.922748 0.156301 Si\n0.772787 0.698064 0.318035 Si\n0.730634 0.891036 0.688478 Si\n0.600017 0.258629 0.820775 Si\n0.399983 0.741371 0.179225 Si\n0.269366 0.108964 0.311522 Si\n0.227213 0.301936 0.681965 Si\n0.110678 0.077252 0.843699 Si\n0.883930 0.395597 0.625306 H\n0.806186 0.452864 0.490356 H\n0.193814 0.547136 0.509644 H\n0.116070 0.604403 0.374694 H\n0.906386 0.733152 0.997833 O\n0.900171 0.534015 0.218983 O\n0.919057 0.969645 0.797849 O\n0.833583 0.891349 0.317528 O\n0.799320 0.357672 0.526603 O\n0.776575 0.731435 0.509621 O\n0.738854 0.059529 0.142630 O\n0.767808 0.396541 0.871884 O\n0.631819 0.059357 0.660277 O\n0.564955 0.648294 0.241872 O\n0.603335 0.817507 0.779713 O\n0.452176 0.777396 0.026157 O\n0.547824 0.222604 0.973843 O\n0.396665 0.182493 0.220287 O\n0.435045 0.351706 0.758128 O\n0.368181 0.940643 0.339723 O\n0.232192 0.603459 0.128116 O\n0.261146 0.940471 0.857370 O\n0.223425 0.268565 0.490379 O\n0.200680 0.642328 0.473397 O\n0.166417 0.108651 0.682472 O\n0.080943 0.030355 0.202151 O\n0.099829 0.465985 0.781017 O\n0.093614 0.266848 0.002167 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"Si",
"H",
"O"
],
"chemical_system": "H-Li-O-Si-V",
"density": 2.474364577674336,
"density_atomic": 0.0866988146934936,
"volume": 507.5040547619162,
"volume_molar": 6.946047395561382,
"formula_full": "Li6 V2 Si8 H4 O24",
"formula_reduced": "Li3VSi4(HO6)2",
"formula_anonymous": "AB2C3D4E12",
"energy": -325.54923157,
"energy_per_atom": -7.398846172045455,
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"band_gap": 2.3287000000000004,
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"updated_at": "2021-11-28T01:35:12.716000Z",
"spacegroup": 2
},
{
"id": "mp-1079414",
"created_at": "2022-09-04T14:41:02.695729Z",
"structure_string": "Er2 Ni4 Sb4\n1.0\n4.371911 0.000000 0.000000\n0.000000 4.371911 0.000000\n0.000000 0.000000 10.115411\nEr Ni Sb\n2 4 4\ndirect\n0.000000 0.500000 0.235771 Er\n0.500000 0.000000 0.764229 Er\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.628832 Ni\n0.500000 0.000000 0.371168 Ni\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.871577 Sb\n0.500000 0.000000 0.128423 Sb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Er",
"Ni",
"Sb"
],
"chemical_system": "Er-Ni-Sb",
"density": 9.072421337122414,
"density_atomic": 0.05172182517786973,
"volume": 193.34197827726138,
"volume_molar": 11.643326080025304,
"formula_full": "Er2 Ni4 Sb4",
"formula_reduced": "Er(NiSb)2",
"formula_anonymous": "AB2C2",
"energy": -54.79950588999999,
"energy_per_atom": -5.4799505889999995,
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"energy_uncorrected": -54.03150589,
"band_gap": 0.0,
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"total_magnetization": 0.0003718,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.935000Z",
"spacegroup": 129
},
{
"id": "mp-705402",
"created_at": "2022-09-04T14:41:02.701063Z",
"structure_string": "Li14 Mn9 P16 O56\n1.0\n9.741454 -0.000626 -4.910391\n-1.502838 9.045086 3.475199\n0.008180 0.003042 13.064883\nLi Mn P O\n14 9 16 56\ndirect\n0.379186 0.548005 0.410315 Li\n0.624009 0.954999 0.087688 Li\n0.375991 0.045001 0.912312 Li\n0.861653 0.064035 0.404304 Li\n0.138347 0.935965 0.595696 Li\n0.499645 0.637043 0.184368 Li\n0.511787 0.137538 0.677908 Li\n0.980908 0.850168 0.109533 Li\n0.488213 0.862462 0.322092 Li\n0.145551 0.431086 0.102084 Li\n0.500355 0.362957 0.815632 Li\n0.854449 0.568914 0.897916 Li\n0.620814 0.451995 0.589685 Li\n0.019092 0.149832 0.890467 Li\n0.787679 0.305324 0.082617 Mn\n0.725150 0.430793 0.289011 Mn\n0.212321 0.694676 0.917383 Mn\n0.741902 0.938334 0.799174 Mn\n0.274850 0.569207 0.710989 Mn\n0.258098 0.061666 0.200826 Mn\n0.211729 0.193721 0.417464 Mn\n0.788271 0.806279 0.582536 Mn\n0.000000 0.500000 0.500000 Mn\n0.698579 0.642260 0.009552 P\n0.301421 0.357740 0.990448 P\n0.055039 0.473358 0.275901 P\n0.056573 0.975493 0.773963 P\n0.206780 0.233914 0.661215 P\n0.297807 0.851205 0.491018 P\n0.944961 0.526643 0.724099 P\n0.533718 0.181485 0.133995 P\n0.538437 0.687928 0.634423 P\n0.793220 0.766086 0.338785 P\n0.943427 0.024507 0.226037 P\n0.791453 0.271541 0.836782 P\n0.466282 0.818515 0.866005 P\n0.461563 0.312072 0.365577 P\n0.702193 0.148795 0.508982 P\n0.208547 0.728459 0.163218 P\n0.004993 0.091491 0.332387 O\n0.547322 0.682414 0.910127 O\n0.902239 0.846007 0.272216 O\n0.275965 0.978236 0.521473 O\n0.693025 0.105454 0.629584 O\n0.993536 0.405254 0.170093 O\n0.201025 0.706227 0.520874 O\n0.956103 0.964812 0.829036 O\n0.545289 0.178363 0.410526 O\n0.715973 0.515638 0.975962 O\n0.908112 0.348571 0.775196 O\n0.091888 0.651429 0.224804 O\n0.311626 0.248281 0.289846 O\n0.724035 0.021764 0.478527 O\n0.806373 0.576193 0.634722 O\n0.306975 0.894546 0.370416 O\n0.687902 0.597334 0.129381 O\n0.452678 0.317586 0.089873 O\n0.047152 0.545629 0.667529 O\n0.193428 0.921501 0.864079 O\n0.839040 0.845831 0.435243 O\n0.195791 0.217491 0.011336 O\n0.469383 0.554105 0.705437 O\n0.466100 0.849899 0.973664 O\n0.316270 0.754012 0.791304 O\n0.454711 0.821637 0.589474 O\n0.097761 0.153993 0.727784 O\n0.353670 0.703343 0.257308 O\n0.462455 0.050067 0.204603 O\n0.646680 0.788880 0.246915 O\n0.178721 0.886102 0.112192 O\n0.284027 0.484362 0.024038 O\n0.537545 0.949933 0.795397 O\n0.312098 0.402666 0.870619 O\n0.819338 0.605835 0.389529 O\n0.952848 0.454371 0.332471 O\n0.683730 0.245988 0.208696 O\n0.460894 0.343270 0.473505 O\n0.821279 0.113898 0.887808 O\n0.180662 0.394165 0.610471 O\n0.006464 0.594746 0.829907 O\n0.806572 0.078499 0.135921 O\n0.193627 0.423807 0.365278 O\n0.353320 0.211120 0.753085 O\n0.995007 0.908509 0.667613 O\n0.166510 0.646940 0.068840 O\n0.688374 0.751719 0.710154 O\n0.533900 0.150101 0.026336 O\n0.833490 0.353060 0.931160 O\n0.043897 0.035188 0.170964 O\n0.530617 0.445895 0.294563 O\n0.798975 0.293773 0.479126 O\n0.539106 0.656730 0.526495 O\n0.160960 0.154169 0.564757 O\n0.646330 0.296657 0.742692 O\n0.804209 0.782509 0.988664 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8599831356541503,
"density_atomic": 0.08250486719364235,
"volume": 1151.4472204049619,
"volume_molar": 7.299133935778341,
"formula_full": "Li14 Mn9 P16 O56",
"formula_reduced": "Li14Mn9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -722.29989293,
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"updated_at": "2021-11-28T01:34:59.755000Z",
"spacegroup": 2
},
{
"id": "mp-2245",
"created_at": "2022-09-04T14:41:02.703595Z",
"structure_string": "Si12 N16\n1.0\n3.904593 -6.762954 0.000000\n3.904593 6.762954 0.000000\n0.000000 0.000000 5.659951\nSi N\n12 16\ndirect\n0.512077 0.429649 0.660804 Si\n0.570351 0.082428 0.660804 Si\n0.917572 0.487923 0.660804 Si\n0.429649 0.512077 0.160804 Si\n0.082428 0.570351 0.160804 Si\n0.487923 0.917572 0.160804 Si\n0.167295 0.913861 0.452554 Si\n0.086139 0.253434 0.452554 Si\n0.746566 0.832705 0.452554 Si\n0.913861 0.167295 0.952554 Si\n0.253434 0.086139 0.952554 Si\n0.832705 0.746566 0.952554 Si\n0.610045 0.954564 0.433561 N\n0.045436 0.655481 0.433561 N\n0.344519 0.389955 0.433561 N\n0.954564 0.610045 0.933561 N\n0.655481 0.045436 0.933561 N\n0.389955 0.344519 0.933561 N\n0.318861 0.004342 0.698618 N\n0.995658 0.314519 0.698618 N\n0.685481 0.681139 0.698618 N\n0.004342 0.318861 0.198618 N\n0.314519 0.995658 0.198618 N\n0.681139 0.685481 0.198618 N\n0.666667 0.333333 0.605230 N\n0.333333 0.666667 0.105230 N\n0.000000 0.000000 0.453258 N\n0.000000 0.000000 0.953258 N\n",
"nsites": 28,
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"elements": [
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"N"
],
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"density": 3.1171678656355652,
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"volume": 298.91992999109397,
"volume_molar": 6.42906390848469,
"formula_full": "Si12 N16",
"formula_reduced": "Si3N4",
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"energy": -234.87157644,
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"updated_at": "2021-11-28T01:35:07.346000Z",
"spacegroup": 159
},
{
"id": "mp-13034",
"created_at": "2022-09-04T14:41:02.705840Z",
"structure_string": "Mo1 N1\n1.0\n0.000000 2.336293 2.336293\n2.336293 0.000000 2.336293\n2.336293 2.336293 0.000000\nMo N\n1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.750000 0.750000 0.750000 N\n",
"nsites": 2,
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"elements": [
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"N"
],
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"density": 7.158456287105822,
"density_atomic": 0.0784184180155582,
"volume": 25.50421253847789,
"volume_molar": 7.679497893983538,
"formula_full": "Mo1 N1",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"energy": -19.62698277,
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"updated_at": "2021-11-28T01:35:09.405000Z",
"spacegroup": 216
},
{
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